WorldWideScience

Sample records for basis set effects

  1. Symmetry Adapted Basis Sets

    DEFF Research Database (Denmark)

    Avery, John Scales; Rettrup, Sten; Avery, James Emil

    In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding...... eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed...

  2. An effective scheme for selecting basis sets for ab initio calculations

    Institute of Scientific and Technical Information of China (English)

    张瑞勤; 黄建华; 步宇翔; 韩克利; 李述汤; 何国钟

    2000-01-01

    An effective scheme for selecting economical basis sets for ab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. whereas, for the positively charged atoms, the size of basis set may be reduced. it is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hy-drogen-bonding, weak interactions, functional

  3. An effective scheme for selecting basis sets for ab initio calculations

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    An effective scheme for selecting economical basis sets for ab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. Whereas, for the positively charged atoms, the size of basis set may be reduced. It is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hydrogen-bonding, weak interactions, functional groups, metallic bonding with zero valence or low positive valence, and other sensitive interactions, the polarization and diffuse functions must be used. With this scheme, reliable calculation results may be obtained with suitable basis sets and smaller computational capability. By detailed analysis of a series of systems, it has been demonstrated that this scheme is very practical and effective. This scheme may be used in Hartree-Fock, M?ller-Plesset and density functional theoretical calculations. It is expected that the scheme would find important applications in the extensive calculations of large systems in chemistry, materials science, and life and biological sciences.

  4. Reply to ``Comment on `Nonanalyticity of the optimized effective potential with finite basis sets' ''

    Science.gov (United States)

    Gidopoulos, Nikitas I.; Lathiotakis, Nektarios N.

    2013-10-01

    The Comment by Friedrich does not dispute the central result of our paper [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.052508 85, 052508 (2012)] that nonanalytic behavior is present in long-established mathematical pathologies arising in the solution of finite basis optimized effective potential (OEP) equations. In the Comment, the terms “balancing of basis sets” and “basis-set convergence” imply a particular order towards the limit of a large orbital basis sets where the large-orbital-base limit is always taken first, before the large-auxiliary-base limit, until overall convergence is achieved, at a high computational cost. The authors claim that, on physical grounds, this order of limits is not only sufficient, but also necessary in order to avoid the mathematical pathologies. In response to the Comment, we remark that it is already written in our paper that the nonanalyticity trivially disappears with large orbital basis sets. We point out that the authors of the Comment give an incorrect proof of this statement. We also show that the order of limits towards convergence of the potential is immaterial. A recent paper by the authors of the Comment proposes a partial correction for the incomplete orbital basis error in the full-potential linearized augmented-plane-wave method. Similar to the correction developed in our paper, this correction also benefits from an effectively complete orbital basis, even though only a finite orbital basis is employed in the calculation. This shows that it is unnecessary to take, in practice, the limit of an infinite orbital basis in order to avoid mathematical pathologies in the OEP. Our paper is a significant contribution in that direction with general applicability to any choice of basis sets. Finally, contrary to an allusion in the abstract and assertions in the main text of the Comment that unphysical oscillations of the OEP are supposedly attributed to the common energy denominator approximation, in fact, such

  5. Basis set effects on the Hartree-Fock description of confined many-electron atoms

    Science.gov (United States)

    Garza, Jorge; Hernández-Pérez, Julio M.; Ramírez, José-Zeferino; Vargas, Rubicelia

    2012-01-01

    In this work, the basis sets designed by Clementi, Bunge and Thakkar, for atomic systems, have been used to obtain the electronic structure of confined many-electron atoms by using Roothaan's approach in the Hartree-Fock context with a new code written in C, which uses the message-passing interface library. The confinement was imposed as Ludeña suggested to simulate walls with infinity potential. For closed-shell atoms, the Thakkar basis set functions give the best total energies (TE) as a function of the confinement radius, obtaining the following ordering: TE(Thakkar) Clementi). However, for few open-shell atoms this ordering is not preserved and a trend, for the basis sets, is not observed. Although there are differences between the TE predicted by these basis set functions, the corresponding pressures are similar to each other; it means that changes in the total energy are described almost in the same way by using any of these basis sets. By analysing the total energy as a function of the inverse of the volume we propose an equation of state; for regions of small volumes, this equation predicts that the pressure is inversely proportional to the square of the volume.

  6. Transferable basis sets of numerical atomic orbitals

    NARCIS (Netherlands)

    M.J. Louwerse; G. Rothenberg

    2012-01-01

    We show that numerical atomic orbital basis sets that are variationally optimized for specific compounds are biased and not fully transferable to other compounds. The situation improves when the basis sets are optimized for several compounds and a compromise is made. We demonstrate this for basis se

  7. Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects

    CERN Document Server

    Buimaga-Iarinca, Luiza

    2014-01-01

    We compare the density functional theory (DFT) results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange-correlation functionals and localized basis set calculations. We show that the value of the molecule surface binding energy depends on the interplay between the BSSE effect and the tendency of the exchange-correlation functionals to overestimate both the molecule-surface as well as the gold-gold distances within the relaxed systems. Consequently, we find that by using different types of LCAO basis sets or geometric models for the adsorption of the molecules on the surface, the binding energy can vary up to 100 %. A critical analysis of the physical parameters resulting from the calculations is presented for each exchange-correlation functional.

  8. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko;

    2010-01-01

    to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... strengths and excited-state dipole moments, CC2 calculations with the aug-cc-pVTZ and TZVP basis sets give correlation coefficients of 0.966 and 0.833, respectively, implying that basis set convergence is slower for these one-electron properties....

  9. Molecular structure, IR spectra, and chemical reactivity of cisplatin and transplatin: DFT studies, basis set effect and solvent effect.

    Science.gov (United States)

    Wang, Yang; Liu, Qingzhu; Qiu, Ling; Wang, Tengfei; Yuan, Haoliang; Lin, Jianguo; Luo, Shineng

    2015-01-01

    Three different density functional theory (DFT) methods were employed to study the molecular structures of cis-diamminedichloroplatinum(II) (CDDP) and trans-diamminedichloroplatinum(II) (TDDP). The basis set effect on the structure was also investigated. By comparing the optimized structures with the experimental data, a relatively more accurate method was chosen for further study of the IR spectra and other properties as well as the solvent effect. Nineteen characteristic vibrational bands of the title compounds were assigned and compared with available experimental data. The number of characteristic peaks for the asymmetric stretching and deformation vibrations of N-H can serve as a judgment for the isomer between CDDP and TDDP. Significant solvent effect was observed on the molecular structures and IR spectra. The reduced density gradient analysis was performed to study the intramolecular interactions of CDDP and TDDP, and the nature of changes in the structures caused by the solvent was illustrated. Several descriptors determined from the energies of frontier molecular orbitals (HOMO and LUMO) were applied to describe the chemical reactivity of the title compounds. The molecular electrostatic potential (MESP) surfaces showed that the amino groups were the most favorable sites that nucleophilic reagents tend to attack, and CDDP was easier to be attacked by nucleophilic reagents than TDDP.

  10. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

    Energy Technology Data Exchange (ETDEWEB)

    Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au [School of Chemistry and Biochemistry, The University of Western Australia, Perth, WA 6009 (Australia)

    2015-05-15

    Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.

  11. Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J. [COMP Centre of Excellence, Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto (Finland); Lehtola, Susi, E-mail: susi.lehtola@alumni.helsinki.fi [COMP Centre of Excellence, Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto (Finland); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Nieminen, Risto M. [COMP Centre of Excellence, Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto (Finland); Dean’s Office, Aalto University School of Science, P.O. Box 11000, FI-00076 Aalto (Finland)

    2015-03-07

    We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate that the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.

  12. Density functional theory and the correlation consistent basis sets: the tight d effect on HSO and HOS.

    Science.gov (United States)

    Wang, Nick X; Wilson, Angela K

    2005-08-18

    The HSO and HOS isomers have been revisited using the DFT functionals, B3LYP, B3PW91, and PBE, in combination with tight d-augmented correlation consistent basis sets, cc-pV(x+d)Z and aug-cc-pV(x+d)Z for second-row atoms. Structures, vibrationally averaged structures, relative energies, harmonic and anharmonic frequencies, enthalpies of formation of HSO and HOS, and the barrier for the HSO/HOS isomerization have been determined. These results were compared with results from previous DFT and ab initio studies in which the standard correlation consistent basis sets were used. The relative energies of the two isomers converge more rapidly and smoothly with respect to increasing basis set size for the tight d-augmented sets than for the standard basis sets. Our best calculations, B3PW91/aug-cc-pV(5+d)Z, for the relative energy of the isomers are in excellent agreement with previous CCSD(T) results given by Wilson and Dunning.

  13. Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction.

    Science.gov (United States)

    Li, Ji-Lai; Mata, Ricardo A; Ryde, Ulf

    2013-03-12

    The oxygen-atom transfer reaction catalyzed by the mononuclear molybdenum enzyme dimethyl sulfoxide reductase (DMSOR) has attracted considerable attention through both experimental and theoretical studies. We show here that this reaction is more sensitive to details of quantum mechanical calculations than what has previously been appreciated. Basis sets of at least triple-ζ quality are needed to obtain qualitatively correct results. Dispersion has an appreciable effect on the reaction, in particular the binding of the substrate or the dissociation of the product (up to 34 kJ/mol). Polar and nonpolar solvation effects are also significant, especially if the enzyme can avoid cavitation effects by using a preformed active-site cavity. Relativistic effects are considerable (up to 22 kJ/mol), but they are reasonably well treated by a relativistic effective core potential. Various density-functional methods give widely different results for the activation and reaction energy (differences of over 100 kJ/mol), mainly reflecting the amount of exact exchange in the functional, owing to the oxidation of Mo from +IV to +VI. By calibration toward local CCSD(T0) calculations, we show that none of eight tested functionals (TPSS, BP86, BLYP, B97-D, TPSSH, B3LYP, PBE0, and BHLYP) give accurate energies for all states in the reaction. Instead, B3LYP gives the best activation barrier, whereas pure functionals give more accurate energies for the other states. Our best results indicate that the enzyme follows a two-step associative reaction mechanism with an overall activation enthalpy of 63 kJ/mol, which is in excellent agreement with the experimental results.

  14. Conductance calculations with a wavelet basis set

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel

    2003-01-01

    . The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...

  15. Performance of the Effective-characteristic-polynomial Pi2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels

    OpenAIRE

    Homeier, H. H. H.; Neef, M. D.

    2000-01-01

    The performance of the recently introduced $\\Pi$2 method [1] is investigated for some diatomic molecules. For this end, ground state energies are calculated at the MP4 level for various basis sets of increasing size. With negligible extra effort, the $\\Pi$2, F4, and [2/2] estimators are obtained, together with information on the reliability of the basic perturbation series [1]. The results are compared to more expensive CCSD(T) results. Also, electronic energy hypersurfaces are calculated at ...

  16. Basis set independent calculation of molecular polarizabilities

    Science.gov (United States)

    Talman, James D.

    2012-08-01

    It is shown that e-F, where F is the Hartree-Fock (HF) operator, can be inverted, for molecular systems, in numerical Cartesian coordinates. The method was originally applied to finding corrections to approximate Hartree-Fock orbitals [J. D. Talman, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.052518 82, 052518 (2010)]. The approach is applied to determine basis set independent dipole polarizabilities for the water molecule using the Sternheimer method within the uncoupled HF and coupled perturbed HF approximations.

  17. The Role of the Basis Set: Assessing Density Functional Theory

    CERN Document Server

    Boese, A D; Handy, N C; Martin, Jan M. L.; Handy, Nicholas C.

    2003-01-01

    When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalised gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.

  18. Tests for Wavelets as a Basis Set

    Science.gov (United States)

    Baker, Thomas; Evenbly, Glen; White, Steven

    A wavelet transformation is a special type of filter usually reserved for image processing and other applications. We develop metrics to evaluate wavelets for general problems on test one-dimensional systems. The goal is to eventually use a wavelet basis in electronic structure calculations. We compare a variety of orthogonal wavelets such as coiflets, symlets, and daubechies wavelets. We also evaluate a new type of orthogonal wavelet with dilation factor three which is both symmetric and compact in real space. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #DE-SC008696.

  19. Basis Set Exchange: A Community Database for Computational Sciences

    Energy Technology Data Exchange (ETDEWEB)

    Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd O.; Sun, Lisong; Gurumoorthi, Vidhya; Chase, Jared M.; Li, Jun; Windus, Theresa L.

    2007-05-01

    Basis sets are one of the most important input data for computational models in the chemistry, materials, biology and other science domains that utilize computational quantum mechanics methods. Providing a shared, web accessible environment where researchers can not only download basis sets in their required format, but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

  20. ORBITAL CONNECTIONS FOR PERTURBATION-DEPENDENT BASIS-SETS

    DEFF Research Database (Denmark)

    Olsen, Jeppe; Bak, Keld L.; Ruud, K.

    1995-01-01

    The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second quantiza......The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second...... quantization realization of this connection is introduced. It is shown that the natural connection is important for the efficient evaluation of molecular properties and for the physical interpretation of the terms entering the calculated properties. For example, in molecular Hessian calculations the natural...

  1. Basis set exchange: a community database for computational sciences.

    Science.gov (United States)

    Schuchardt, Karen L; Didier, Brett T; Elsethagen, Todd; Sun, Lisong; Gurumoorthi, Vidhya; Chase, Jared; Li, Jun; Windus, Theresa L

    2007-01-01

    Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

  2. KINETIC BALANCE IN CONTRACTED BASIS-SETS FOR RELATIVISTIC CALCULATIONS

    NARCIS (Netherlands)

    VISSCHER, L; AERTS, PJC; VISSER, O; NIEUWPOORT, WC

    1991-01-01

    A demonstration of kinetic balance failure in heavily contracted basis sets is given. Other possible methods of constructing small component basis sets for 4-component relativistic calculations are discussed. The position of the additional negative energy levels in extended balance calculations in s

  3. Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials the atoms Ga-Kr and In-Xe

    CERN Document Server

    Martin, J M L; Martin, Jan M.L.; Sundermann, Andreas

    2001-01-01

    We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to h...

  4. Efficient Diffuse Basis Sets for Density Functional Theory.

    Science.gov (United States)

    Papajak, Ewa; Truhlar, Donald G

    2010-03-09

    Eliminating all but the s and p diffuse functions on the non-hydrogenic atoms and all diffuse functions on the hydrogen atoms from the aug-cc-pV(x+d)Z basis sets of Dunning and co-workers, where x = D, T, Q, ..., yields the previously proposed "minimally augmented" basis sets, called maug-cc-pV(x+d)Z. Here, we present extensive and systematic tests of these basis sets for density functional calculations of chemical reaction barrier heights, hydrogen bond energies, electron affinities, ionization potentials, and atomization energies. The tests show that the maug-cc-pV(x+d)Z basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.

  5. The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions:  A Test Study on the Neon Dimer.

    Science.gov (United States)

    Monari, Antonio; Bendazzoli, Gian Luigi; Evangelisti, Stefano; Angeli, Celestino; Ben Amor, Nadia; Borini, Stefano; Maynau, Daniel; Rossi, Elda

    2007-03-01

    The dispersion interactions of the Ne2 dimer were studied using both the long-range perturbative and supramolecular approaches:  for the long-range approach, full CI or string-truncated CI methods were used, while for the supramolecular treatments, the energy curves were computed by using configuration interaction with single and double excitation (CISD), coupled cluster with single and double excitation, and coupled-cluster with single and double (and perturbative) triple excitations. From the interatomic potential-energy curves obtained by the supramolecular approach, the C6 and C8 dispersion coefficients were computed via an interpolation scheme, and they were compared with the corresponding values obtained within the long-range perturbative treatment. We found that the lack of size consistency of the CISD approach makes this method completely useless to compute dispersion coefficients even when the effect of the basis-set superposition error on the dimer curves is considered. The largest full-CI space we were able to use contains more than 1 billion symmetry-adapted Slater determinants, and it is, to our knowledge, the largest calculation of second-order properties ever done at the full-CI level so far. Finally, a new data format and libraries (Q5Cost) have been used in order to interface different codes used in the present study.

  6. Point Set Denoising Using Bootstrap-Based Radial Basis Function

    Science.gov (United States)

    Ramli, Ahmad; Abd. Majid, Ahmad

    2016-01-01

    This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study. PMID:27315105

  7. Coupled-cluster based basis sets for valence correlation calculations

    Science.gov (United States)

    Claudino, Daniel; Gargano, Ricardo; Bartlett, Rodney J.

    2016-03-01

    Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These new sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via (-3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within "chemical accuracy" of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.

  8. Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.

    Science.gov (United States)

    Johnson, Erin R; Otero-de-la-Roza, Alberto; Dale, Stephen G; DiLabio, Gino A

    2013-12-07

    In the development and application of dispersion-corrected density-functional theory, the effects of basis set incompleteness have been largely mitigated through the use of very large, nearly-complete basis sets. However, the use of such large basis sets makes application of these methods inefficient for large systems. In this work, we examine a series of basis sets, including Pople-style, correlation-consistent, and polarization-consistent bases, for their ability to efficiently and accurately predict non-covalent interactions when used in conjunction with the exchange-hole dipole moment (XDM) dispersion model. We find that the polarization-consistent 2 (pc-2) basis sets, and two modifications thereof with some diffuse functions removed, give performance of comparable quality to that obtained with aug-cc-pVTZ basis sets, while being roughly 12 to 23 times faster computationally. The behavior is explained, in part, by the role of diffuse functions in recovering small density changes in the intermolecular region. The general performance of the modified basis sets is tested by application of XDM to standard intermolecular benchmark sets at, and away from, equilibrium.

  9. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.

    Science.gov (United States)

    Spackman, Peter R; Jayatilaka, Dylan; Karton, Amir

    2016-09-14

    We examine the basis set convergence of the CCSD(T) method for obtaining the structures of the 108 neutral first- and second-row species in the W4-11 database (with up to five non-hydrogen atoms). This set includes a total of 181 unique bonds: 75 H-X, 49 X-Y, 43 X=Y, and 14 X≡Y bonds (where X and Y are first- and second-row atoms). As reference values, geometries optimized at the CCSD(T)/aug'-cc-pV(6+d)Z level of theory are used. We consider the basis set convergence of the CCSD(T) method with the correlation consistent basis sets cc-pV(n+d)Z and aug'-cc-pV(n+d)Z (n = D, T, Q, 5) and the Weigend-Ahlrichs def2-n ZVPP basis sets (n = T, Q). For each increase in the highest angular momentum present in the basis set, the root-mean-square deviation (RMSD) over the bond distances is decreased by a factor of ∼4. For example, the following RMSDs are obtained for the cc-pV(n+d)Z basis sets 0.0196 (D), 0.0050 (T), 0.0015 (Q), and 0.0004 (5) Å. Similar results are obtained for the aug'-cc-pV(n+d)Z and def2-n ZVPP basis sets. The double-zeta and triple-zeta quality basis sets systematically and significantly overestimate the bond distances. A simple and cost-effective way to improve the performance of these basis sets is to scale the bond distances by an empirical scaling factor of 0.9865 (cc-pV(D+d)Z) and 0.9969 (cc-pV(T+d)Z). This results in RMSDs of 0.0080 (scaled cc-pV(D+d)Z) and 0.0029 (scaled cc-pV(T+d)Z) Å. The basis set convergence of larger basis sets can be accelerated via standard basis-set extrapolations. In addition, the basis set convergence of explicitly correlated CCSD(T)-F12 calculations is investigated in conjunction with the cc-pVnZ-F12 basis sets (n = D, T). Typically, one "gains" two angular momenta in the explicitly correlated calculations. That is, the CCSD(T)-F12/cc-pVnZ-F12 level of theory shows similar performance to the CCSD(T)/cc-pV(n+2)Z level of theory. In particular, the following RMSDs are obtained for the cc-pVnZ-F12 basis sets 0.0019 (D

  10. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

    Science.gov (United States)

    Spackman, Peter R.; Jayatilaka, Dylan; Karton, Amir

    2016-09-01

    We examine the basis set convergence of the CCSD(T) method for obtaining the structures of the 108 neutral first- and second-row species in the W4-11 database (with up to five non-hydrogen atoms). This set includes a total of 181 unique bonds: 75 H—X, 49 X—Y, 43 X=Y, and 14 X≡Y bonds (where X and Y are first- and second-row atoms). As reference values, geometries optimized at the CCSD(T)/aug'-cc-pV(6+d)Z level of theory are used. We consider the basis set convergence of the CCSD(T) method with the correlation consistent basis sets cc-pV(n+d)Z and aug'-cc-pV(n+d)Z (n = D, T, Q, 5) and the Weigend-Ahlrichs def2-n ZVPP basis sets (n = T, Q). For each increase in the highest angular momentum present in the basis set, the root-mean-square deviation (RMSD) over the bond distances is decreased by a factor of ˜4. For example, the following RMSDs are obtained for the cc-pV(n+d)Z basis sets 0.0196 (D), 0.0050 (T), 0.0015 (Q), and 0.0004 (5) Å. Similar results are obtained for the aug'-cc-pV(n+d)Z and def2-n ZVPP basis sets. The double-zeta and triple-zeta quality basis sets systematically and significantly overestimate the bond distances. A simple and cost-effective way to improve the performance of these basis sets is to scale the bond distances by an empirical scaling factor of 0.9865 (cc-pV(D+d)Z) and 0.9969 (cc-pV(T+d)Z). This results in RMSDs of 0.0080 (scaled cc-pV(D+d)Z) and 0.0029 (scaled cc-pV(T+d)Z) Å. The basis set convergence of larger basis sets can be accelerated via standard basis-set extrapolations. In addition, the basis set convergence of explicitly correlated CCSD(T)-F12 calculations is investigated in conjunction with the cc-pVnZ-F12 basis sets (n = D, T). Typically, one "gains" two angular momenta in the explicitly correlated calculations. That is, the CCSD(T)-F12/cc-pVnZ-F12 level of theory shows similar performance to the CCSD(T)/cc-pV(n+2)Z level of theory. In particular, the following RMSDs are obtained for the cc-pVnZ-F12 basis sets 0

  11. Pseudospectral sampling of Gaussian basis sets as a new avenue to high-dimensional quantum dynamics

    Science.gov (United States)

    Heaps, Charles

    This thesis presents a novel approach to modeling quantum molecular dynamics (QMD). Theoretical approaches to QMD are essential to understanding and predicting chemical reactivity and spectroscopy. We implement a method based on a trajectory-guided basis set. In this case, the nuclei are propagated in time using classical mechanics. Each nuclear configuration corresponds to a basis function in the quantum mechanical expansion. Using the time-dependent configurations as a basis set, we are able to evolve in time using relatively little information at each time step. We use a basis set of moving frozen (time-independent width) Gaussian functions that are well-known to provide a simple and efficient basis set for nuclear dynamics. We introduce a new perspective to trajectory-guided Gaussian basis sets based on existing numerical methods. The distinction is based on the Galerkin and collocation methods. In the former, the basis set is tested using basis functions, projecting the solution onto the functional space of the problem and requiring integration over all space. In the collocation method, the Dirac delta function tests the basis set, projecting the solution onto discrete points in space. This effectively reduces the integral evaluation to function evaluation, a fundamental characteristic of pseudospectral methods. We adopt this idea for independent trajectory-guided Gaussian basis functions. We investigate a series of anharmonic vibrational models describing dynamics in up to six dimensions. The pseudospectral sampling is found to be as accurate as full integral evaluation, while the former method is fully general and integration is only possible on very particular model potential energy surfaces. Nonadiabatic dynamics are also investigated in models of photodissociation and collinear triatomic vibronic coupling. Using Ehrenfest trajectories to guide the basis set on multiple surfaces, we observe convergence to exact results using hundreds of basis functions

  12. The Dirac Equation in the algebraic approximation. VII. A comparison of molecular finite difference and finite basis set calculations using distributed Gaussian basis sets

    NARCIS (Netherlands)

    Quiney, H. M.; Glushkov, V. N.; Wilson, S.; Sabin,; Brandas, E

    2001-01-01

    A comparison is made of the accuracy achieved in finite difference and finite basis set approximations to the Dirac equation for the ground state of the hydrogen molecular ion. The finite basis set calculations are carried out using a distributed basis set of Gaussian functions the exponents and pos

  13. Finite-basis-set expansion methods for scattering problems

    Energy Technology Data Exchange (ETDEWEB)

    Ladanyi, K.; Levay, P.; Apagyi, B.

    1988-10-01

    A wide variety of finite-basis-set expansion methods is applied to electron--hydrogen-atom scattering in the static-exchange approximation. All these methods are based on the Lippmann-Schwinger formalism. A careful analysis of the numerical results is presented with the aim of selecting efficient approaches to the solution of realistic electron-atom (and electron-molecule) scattering problems. The results show that the efficiency of the expansion methods may depend sensitively on the characteristics of the interaction terms. Some difficulties of the simple method of moments are pointed out. A particular least-squares method is proposed to avoid the spurious singularities encountered in applications of the Schwinger variational method to singlet scattering processes.

  14. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

    KAUST Repository

    Shuttleworth, I.G.

    2015-11-01

    © 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

  15. Basis set expansion for inverse problems in plasma diagnostic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Jones, B.; Ruiz, C. L. [Sandia National Laboratories, PO Box 5800, Albuquerque, New Mexico 87185 (United States)

    2013-07-15

    A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)] is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20–25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

  16. Basis set expansion for inverse problems in plasma diagnostic analysis

    Science.gov (United States)

    Jones, B.; Ruiz, C. L.

    2013-07-01

    A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)], 10.1063/1.1482156 is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20-25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

  17. Basis Set Requirements for Sulfur Compounds in Density Functional Theory:  a Comparison between Correlation-Consistent, Polarized-Consistent, and Pople-Type Basis Sets.

    Science.gov (United States)

    Denis, Pablo A

    2005-09-01

    We have investigated the SX (X = first- or second-row atom), SO2, and SO3 molecules employing the correlation-consistent (cc), the recently developed polarization-consistent (pc), and three Pople-type basis sets, in conjunction with the B3LYP functional. The results confirmed that the aug-pc basis sets represent a great contribution in terms of cost-benefits. In the case of the B3LYP functional, when employing the aug-pc-3 and aug-pc-4 basis sets, it is possible to obtain results that are of aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z quality, respectively, at a much lower cost. The estimations obtained employing smaller members of the family are of nearly double-ζ quality and do not provide reliable results. There is no basis set of quadruple-ζ quality among the polarized-consistent basis sets, although in terms of composition, the aug-pc-3 basis set is a QZ basis set. A precise estimation of the Kohn-Sham complete basis set (CBS) limit with the aug-pc-X basis sets is too difficult for the B3LYP functional because the ∞(aug-pc-4, aug-pc-3, aug-pc-2) extrapolation gives the same results as those of the aug-pc-4 basis set. This is in contrast with the results observed for ab initio methodologies for which the largest basis sets provided the best estimation of the CBS limit. In our opinion, the closest results to the B3LYP/CBS limit are expected to be those obtained with a two-point extrapolation employing the aug-cc-pV(X+d)Z (X = 5, 6) basis sets. The results obtained with this extrapolation are very close to those predicted by the ∞(aug-pc-3, aug-pc-2, aug-pc-1) extrapolation, and that provides a cheaper but more inaccurate alternative to estimate the CBS limit. Minor problems were found for the aug-pc-X basis sets and the B3LYP functional for molecules in which sulfur is bound to a very electronegative element, such as SO, SF, SO2, and SO3. For these molecules, the cc basis sets were demonstrated to be more useful. The importance of tight d functions was observed

  18. Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

    Science.gov (United States)

    Nikolaev, A. V.; Lamoen, D.; Partoens, B.

    2016-07-01

    In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the u ˙ l -component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.

  19. Network Decomposition and Maximum Independent Set Part Ⅰ: Theoretic Basis

    Institute of Scientific and Technical Information of China (English)

    朱松年; 朱嫱

    2003-01-01

    The structure and characteristics of a connected network are analyzed, and a special kind of sub-network, which can optimize the iteration processes, is discovered. Then, the sufficient and necessary conditions for obtaining the maximum independent set are deduced. It is found that the neighborhood of this sub-network possesses the similar characters, but both can never be allowed incorporated together. Particularly, it is identified that the network can be divided into two parts by a certain style, and then both of them can be transformed into a pair sets network, where the special sub-networks and their neighborhoods appear alternately distributed throughout the entire pair sets network. By use of this characteristic, the network decomposed enough without losing any solutions is obtained. All of these above will be able to make well ready for developing a much better algorithm with polynomial time bound for an odd network in the the application research part of this subject.

  20. Localized atomic basis set in the projector augmented wave method

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen

    2009-01-01

    representation. The possibility to switch seamlessly between the two representations implies that simulations employing the local basis can be fine tuned at the end of the calculation by switching to the grid, thereby combining the strength of the two representations for optimal performance. The implementation...... is tested by calculating atomization energies and equilibrium bulk properties of a variety of molecules and solids, comparing to the grid results. Finally, it is demonstrated how a grid-quality structure optimization can be performed with significantly reduced computational effort by switching between...

  1. Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: correlation consistent basis sets for the 5d elements Hf-Pt.

    Science.gov (United States)

    Hill, J Grant

    2011-07-28

    Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, cc-pwCVnZ-PP, aug-cc-pVnZ-PP, and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the second-order Møller-Plesset perturbation theory correlation energy, for a test set of small to medium sized molecules, indicate that the density fitting error when utilizing these sets is negligible at three to four orders of magnitude smaller than the orbital basis set incompleteness error.

  2. CLOPW: a mixed basis set full potential electronic structure method

    NARCIS (Netherlands)

    Bekker, Hermie Gerhard

    1997-01-01

    This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It a

  3. Accurate adapted Gaussian basis sets for the atoms from H through Xe

    Energy Technology Data Exchange (ETDEWEB)

    Jorge, F.E.; Muniz, E.P. [Univ. Federal do Espirito Santo, Vitoria, Espirito Santo (Brazil). Dept. de Fisica-CCE

    1999-02-05

    The authors have applied the generator coordinate Hartree-Fock method to generate adapted Gaussian basis sets for the atoms from H through Xe. The Griffin-Hill-Wheeler-Hartree-Fock equations are integrated numerically generating accurate basis sets for these atoms. The atomic wave functions are an improvement over those of Clementi et al. using larger atom-optimized geometrical Gaussian basis sets and Jorge et al. using a universal Gaussian basis set. In all cases, the current wave functions predict total energy results within 6.13 {times} 10{sup {minus}4} hartree of the numerical Hartree-Fock limit.

  4. On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

    Science.gov (United States)

    Miliordos, Evangelos; Xantheas, Sotiris S.

    2015-03-01

    We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

  5. Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.

    Science.gov (United States)

    Siiskonen, Antti; Priimagi, Arri

    2017-02-01

    In recent years, halogen bonding has become an important design tool in crystal engineering, supramolecular chemistry and biosciences. The fundamentals of halogen bonding have been studied extensively with high-accuracy computational methods. Due to its non-covalency, the use of triple-zeta (or larger) basis sets is often recommended when studying halogen bonding. However, in the large systems often encountered in supramolecular chemistry and biosciences, large basis sets can make the calculations far too slow. Therefore, small basis sets, which would combine high computational speed and high accuracy, are in great demand. This study focuses on comparing how well density functional theory (DFT) methods employing small, double-zeta basis sets can estimate halogen-bond strengths. Several methods with triple-zeta basis sets are included for comparison. Altogether, 46 DFT methods were tested using two data sets of 18 and 33 halogen-bonded complexes for which the complexation energies have been previously calculated with the high-accuracy CCSD(T)/CBS method. The DGDZVP basis set performed far better than other double-zeta basis sets, and it even outperformed the triple-zeta basis sets. Due to its small size, it is well-suited to studying halogen bonding in large systems.

  6. First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

    Science.gov (United States)

    Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

    2015-07-15

    The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface.

  7. Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, Frank; Kongsted, Jacob

    2012-01-01

    of the optical rotation to the basis set limits for nine small or medium sized molecules, using basis sets developed specifically for DFT and magnetic properties (aug-pcS-n series). We suggest that assignment of absolute configuration by comparisons between theoretical and experimental optical rotations may...

  8. LANL2DZ basis sets recontracted in the framework of density functional theory.

    Science.gov (United States)

    Chiodo, S; Russo, N; Sicilia, E

    2006-09-14

    In this paper we report recontracted LANL2DZ basis sets for first-row transition metals. The valence-electron shell basis functions were recontracted using the PWP86 generalized gradient approximation functional and the hybrid B3LYP one. Starting from the original LANL2DZ basis sets a cyclic method was used in order to optimize variationally the contraction coefficients, while the contraction scheme was held fixed at the original one of the LANL2DZ basis functions. The performance of the recontracted basis sets was analyzed by direct comparison between calculated and experimental excitation and ionization energies. Results reported here compared with those obtained using the original basis sets show clearly an improvement in the reproduction of the corresponding experimental gaps.

  9. Generation of basis sets with high degree of fulfillment of the Hellmann-Feynman theorem.

    Science.gov (United States)

    Rico, J Fernández; López, R; Ema, I; Ramírez, G

    2007-03-01

    A direct relationship is established between the degree of fulfillment of the Hellman-Feynman (electrostatic) theorem, measured as the difference between energy derivatives and electrostatic forces, and the stability of the basis set, measured from the indices that characterize the distance of the space generated by the basis functions to the space of their derivatives with respect to the nuclear coordinates. On the basis of this relationship, a criterion for obtaining basis sets of moderate size with a high degree of fulfillment of the theorem is proposed. As an illustrative application, previously reported Slater basis sets are extended by using this criterion. The resulting augmented basis sets are tested on several molecules finding that the differences between energy gradient and electrostatic forces are reduced by at least one order of magnitude.

  10. Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies.

    Science.gov (United States)

    Boström, Jonas; Delcey, Mickaël G; Aquilante, Francesco; Serrano-Andrés, Luis; Pedersen, Thomas Bondo; Lindh, Roland

    2010-03-09

    The accuracy of auxiliary basis sets derived from Cholesky decomposition of two-electron integrals is assessed for excitation energies calculated at the state-average complete active space self-consistent field (CASSCF) and multiconfigurational second order perturbation theory (CASPT2) levels of theory using segmented as well as generally contracted atomic orbital basis sets. Based on 196 valence excitations in 26 organic molecules and 72 Rydberg excitations in 3 organic molecules, the results show that Cholesky auxiliary basis sets can be used without compromising the accuracy of the multiconfigurational methods. Specifically, with a decomposition threshold of 10(-4) au, the mean error due to the Cholesky auxiliary basis set is 0.001 eV, or smaller, decreasing with increasing atomic orbital basis set quality.

  11. Basis set generation for quantum dynamics simulations using simple trajectory-based methods.

    Science.gov (United States)

    Saller, Maximilian A C; Habershon, Scott

    2015-01-13

    Methods for solving the time-dependent Schrödinger equation generally employ either a global static basis set, which is fixed at the outset, or a dynamic basis set, which evolves according to classical-like or variational equations of motion; the former approach results in the well-known exponential scaling with system size, while the latter can suffer from challenging numerical problems, such as singular matrices, as well as violation of energy conservation. Here, we suggest a middle road: building a basis set using trajectories to place time-independent basis functions in the regions of phase space relevant to wave function propagation. This simple approach, which potentially circumvents many of the problems traditionally associated with global or dynamic basis sets, is successfully demonstrated for two challenging benchmark problems in quantum dynamics, namely, relaxation dynamics following photoexcitation in pyrazine, and the spin Boson model.

  12. Behavior of the Sapporo-nZP-2012 basis set family

    Science.gov (United States)

    Weber, Rebecca; Hovda, Benjamin; Schoendorff, George; Wilson, Angela K.

    2015-09-01

    The behavior of Sapporo-nZP-2012 (n = D, T, Q) basis sets for 3d atoms is investigated. It is shown that total atomic energies obtained using Sapporo sets of increasing quality converge to a limit. Several schemes are used to determine these limits and comparisons are made to numerical Hartree-Fock energies and to limits obtained with correlation consistent sets (cc-pVnZ, n = T, Q, 5). While differences in energy relative to numerical HF are larger for Sapporo-nZP-2012 sets (16-40 mEh) than for correlation consistent basis sets (∼0.005 mEh), the systematic nature of the Sapporo-nZP-2012 sets may provide a reasonable alternative when the correlation consistent basis sets are not available.

  13. Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

    Science.gov (United States)

    Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

    1990-01-01

    New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

  14. Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems.

    Science.gov (United States)

    Calaminici, Patrizia; Janetzko, Florian; Köster, Andreas M; Mejia-Olvera, Roberto; Zuniga-Gutierrez, Bernardo

    2007-01-28

    Density functional theory optimized basis sets for gradient corrected functionals for 3d transition metal atoms are presented. Double zeta valence polarization and triple zeta valence polarization basis sets are optimized with the PW86 functional. The performance of the newly optimized basis sets is tested in atomic and molecular calculations. Excitation energies of 3d transition metal atoms, as well as electronic configurations, structural parameters, dissociation energies, and harmonic vibrational frequencies of a large number of molecules containing 3d transition metal elements, are presented. The obtained results are compared with available experimental data as well as with other theoretical data from the literature.

  15. Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence.

    Science.gov (United States)

    Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik

    2016-02-01

    We have calculated the electronic optical rotation of seven molecules using coupled cluster singles-doubles (CCSD) and the second-order approximation (CC2) employing the aug-cc-pVXZ (X = D, T, or Q) basis sets. We have also compared to time-dependent density functional theory (TDDFT) by utilizing two functionals B3LYP and CAM-B3LYP and the same basis sets. Using relative and absolute error schemes, our calculations demonstrate that the CAM-B3LYP functional predicts optical rotation with the minimum deviations compared to CCSD at λ = 355 and 589.3 nm. Furthermore, our results illustrate that the aug-cc-pVDZ basis set provides the optical rotation in good agreement with the larger basis sets for molecules not possessing small-angle optical rotation at λ = 589.3 nm. We have also performed several two-point inverse power extrapolations for the basis set convergence, i.e., OR(∞) + AX(-n), using the CC2 model at λ = 355 and 589.3 nm. Our results reveal that a two-point inverse power extrapolation with the aug-cc-pVTZ and aug-cc-pVQZ basis sets at n = 5 provides optical rotation deviations similar to those of aug-cc-pV5Z with respect to the basis limit.

  16. Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness.

    Science.gov (United States)

    Kulik, Heather J; Seelam, Natasha; Mar, Brendan D; Martínez, Todd J

    2016-07-28

    Recent algorithmic and hardware advances have enabled the application of electronic structure methods to the study of large-scale systems such as proteins with O(10(3)) atoms. Most such methods benefit greatly from the use of reduced basis sets to further enhance their speed, but truly minimal basis sets are well-known to suffer from incompleteness error that gives rise to incorrect descriptions of chemical bonding, preventing minimal basis set use in production calculations. We present a strategy for improving these well-known shortcomings in minimal basis sets by selectively tuning the energetics and bonding of nitrogen and oxygen atoms within proteins and small molecules to reproduce polarized double-ζ basis set geometries at minimal basis set cost. We borrow the well-known +U correction from the density functional theory community normally employed for self-interaction errors and demonstrate its power in the context of correcting basis set incompleteness within a formally self-interaction-free Hartree-Fock framework. We tune the Hubbard U parameters for nitrogen and oxygen atoms on small-molecule tautomers (e.g., cytosine), demonstrate the applicability of the approach on a number of amide-containing molecules (e.g., formamide, alanine tripeptide), and test our strategy on a 10 protein test set where anomalous proton transfer events are reduced by 90% from RHF/STO-3G to RHF/STO-3G+U, bringing the latter into quantitative agreement with RHF/6-31G* results. Although developed with the study of biological molecules in mind, this empirically tuned U approach shows promise as an alternative strategy for correction of basis set incompleteness errors.

  17. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides.

    Science.gov (United States)

    Aravena, Daniel; Neese, Frank; Pantazis, Dimitrios A

    2016-03-08

    Improved versions of the segmented all-electron relativistically contracted (SARC) basis sets for the lanthanides are presented. The second-generation SARC2 basis sets maintain efficient construction of their predecessors and their individual adaptation to the DKH2 and ZORA Hamiltonians, but feature exponents optimized with a completely new orbital shape fitting procedure and a slightly expanded f space that results in sizable improvement in CASSCF energies and in significantly more accurate prediction of spin-orbit coupling parameters. Additionally, an extended set of polarization/correlation functions is constructed that is appropriate for multireference correlated calculations and new auxiliary basis sets for use in resolution-of-identity (density-fitting) approximations in combination with both DFT and wave function based treatments. Thus, the SARC2 basis sets extend the applicability of the first-generation DFT-oriented basis sets to routine all-electron wave function-based treatments of lanthanide complexes. The new basis sets are benchmarked with respect to excitation energies, radial distribution functions, optimized geometries, orbital eigenvalues, ionization potentials, and spin-orbit coupling parameters of lanthanide systems and are shown to be suitable for the description of magnetic and spectroscopic properties using both DFT and multireference wave function-based methods.

  18. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

    Science.gov (United States)

    Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

    2016-05-01

    With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

  19. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.

    Science.gov (United States)

    Witte, Jonathon; Neaton, Jeffrey B; Head-Gordon, Martin

    2016-05-21

    With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions-noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms-with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

  20. A Hartree–Fock study of the confined helium atom: Local and global basis set approaches

    Energy Technology Data Exchange (ETDEWEB)

    Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)

    2016-02-15

    Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.

  1. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

    Science.gov (United States)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-08-07

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

  2. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas [Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn (Germany)

    2015-08-07

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

  3. Formulation of improved basis sets for the study of polymer dynamics through diffusion theory methods.

    Science.gov (United States)

    Gaspari, Roberto; Rapallo, Arnaldo

    2008-06-28

    In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum

  4. The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    DEFF Research Database (Denmark)

    Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens;

    1999-01-01

    Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...

  5. Correlation consistent basis sets for lanthanides: The atoms La-Lu.

    Science.gov (United States)

    Lu, Qing; Peterson, Kirk A

    2016-08-07

    Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples, CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd2, GdF, and GdF3. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd2, 151.7 (-36.6) for GdF, and 447.1 (-295.2) for GdF3.

  6. The study of basis sets for the calculation of the structure and dynamics of the benzene-Kr complex

    Energy Technology Data Exchange (ETDEWEB)

    Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl [Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań (Poland)

    2015-05-28

    An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowed us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.

  7. The study of basis sets for the calculation of the structure and dynamics of the benzene-Kr complex.

    Science.gov (United States)

    Shirkov, Leonid; Makarewicz, Jan

    2015-05-28

    An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowed us to design an optimal basis set composed of a small Dunning's basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.

  8. A novel Gaussian-Sinc mixed basis set for electronic structure calculations

    Science.gov (United States)

    Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

    2015-08-01

    A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree-Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the "localized" and "delocalized" regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the "delocalized" regions and the atom-centered Gaussian functions are used to represent the "localized" regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definable and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree-Fock energies for atoms up to neon, the diatomic systems H2, O2, and N2, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.

  9. Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved.

    Science.gov (United States)

    Jensen, Stig Rune; Flå, Tor; Jonsson, Dan; Monstad, Rune Sørland; Ruud, Kenneth; Frediani, Luca

    2016-08-01

    Multiwavelets are emerging as an attractive alternative to traditional basis sets such as Gaussian-type orbitals and plane waves. One of their distinctive properties is the ability to reach the basis set limit (often a chimera for traditional approaches) reliably and consistently by fixing the desired precision ε. We present our multiwavelet implementation of the linear response formalism, applied to static magnetic properties, at the self-consistent field level of theory (both for Hartree-Fock and density functional theories). We demonstrate that the multiwavelets consistently improve the accuracy of the results when increasing the desired precision, yielding results that have four to five digits precision, thus providing a very useful benchmark which could otherwise only be estimated by extrapolation methods. Our results show that magnetizabilities obtained with the augmented quadruple-ζ basis (aug-cc-pCVQZ) are practically at the basis set limit, whereas absolute nuclear magnetic resonance shielding tensors are more challenging: even by making use of a standard extrapolation method, the accuracy is not substantially improved. In contrast, our results provide a benchmark that: (1) confirms the validity of the extrapolation ansatz; (2) can be used as a reference to achieve a property-specific extrapolation scheme, thus providing a means to obtain much better extrapolated results; (3) allows us to separate functional-specific errors from basis-set ones and thus to assess the level of cancellation between basis set and functional errors often exploited in density functional theory.

  10. On sets of vectors of a finite vector space in which every subset of basis size is a basis II

    CERN Document Server

    Ball, Simeon

    2012-01-01

    This article contains a proof of the MDS conjecture for $k \\leq 2p-2$. That is, that if $S$ is a set of vectors of ${\\mathbb F}_q^k$ in which every subset of $S$ of size $k$ is a basis, where $q=p^h$, $p$ is prime and $q$ is not and $k \\leq 2p-2$, then $|S| \\leq q+1$. It also contains a short proof of the same fact for $k\\leq p$, for all $q$.

  11. Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.

    Science.gov (United States)

    Kawashima, Yukio; Hirao, Kimihiko

    2017-02-24

    We introduced two methods to correct the singularity in the calculation of long-range Hartree-Fock (HF) exchange for long-range-corrected density functional theory (LC-DFT) calculations in plane-wave basis sets. The first method introduces an auxiliary function to cancel out the singularity. The second method introduces a truncated long-range Coulomb potential, which has no singularity. We assessed the introduced methods using the LC-BLYP functional by applying it to isolated systems of naphthalene and pyridine. We first compared the total energies and the HOMO energies of the singularity-corrected and uncorrected calculations and confirmed that singularity correction is essential for LC-DFT calculations using plane-wave basis sets. The LC-DFT calculation results converged rapidly with respect to the cell size as the other functionals, and their results were in good agreement with the calculated results obtained using Gaussian basis sets. LC-DFT succeeded in obtaining accurate orbital energies and excitation energies. We next applied LC-DFT with singularity correction methods to the electronic structure calculations of the extended systems, Si and SiC. We confirmed that singularity correction is important for calculations of extended systems as well. The calculation results of the valence and conduction bands by LC-BLYP showed good convergence with respect to the number of k points sampled. The introduced methods succeeded in overcoming the singularity problem in HF exchange calculation. We investigated the effect of the singularity correction on the excitation state calculation and found that careful treatment of the singularities is required compared to ground-state calculations. We finally examined the excitonic effect on the band gap of the extended systems. We calculated the excitation energies to the first excited state of the extended systems using a supercell model at the Γ point and found that the excitonic binding energy, supposed to be small for

  12. Accurate dispersion interactions from standard density-functional theory methods with small basis sets.

    Science.gov (United States)

    Mackie, Iain D; Dilabio, Gino A

    2010-06-21

    B971, PBE and PBE1 density functionals with 6-31G(d) basis sets are shown to accurately describe the binding in dispersion bound dimers. This is achieved through the use of dispersion-correcting potentials (DCPs) in conjunction with counterpoise corrections. DCPs resemble and are applied like conventional effective core potentials that can be used with most computational chemistry programs without code modification. Rather, DCPs are implemented by simple appendage to the input files for these types of programs. Binding energies are predicted to within ca. 11% and monomer separations to within ca. 0.06 A of high-level wavefunction data using B971/6-31G(d)-DCP. Similar results are obtained for PBE and PBE1 with the 6-31G(d) basis sets and DCPs. Although results found using the 3-21G(d) are not as impressive, they never-the-less show promise as a means of initial study for a wide variety of dimers, including those dominated by dispersion, hydrogen-bonding and a mixture of interactions. Notable improvement is found in comparison to M06-2X/6-31G(d) data, e.g., mean absolute deviations for the S22-set of dimers of ca. 13.6 and 16.5% for B971/6-31G(d)-DCP and M06-2X, respectively. However, it should be pointed out that the latter data were obtained using a larger integration grid size since a smaller grid results in different binding energies and geometries for simple dispersion-bound dimers such as methane and ethene.

  13. Efficient calculation of integrals in mixed ramp-Gaussian basis sets

    Energy Technology Data Exchange (ETDEWEB)

    McKemmish, Laura K., E-mail: laura.mckemmish@gmail.com [Department of Physics and Astronomy, University College London, London (United Kingdom); Research School of Chemistry, Australian National University, Canberra (Australia)

    2015-04-07

    Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RAMPITUP. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density functional theory quantum chemistry calculations, replacing all-Gaussian basis sets, and (2) give very large speed-ups for calculations of core-dependent properties, such as electron density at the nucleus, NMR parameters, relativistic corrections, and total energies, replacing the current use of Slater basis functions or very large specialised all-Gaussian basis sets for these purposes. This initial implementation already demonstrates roughly 10% speed-ups in HF/R-31G calculations compared to HF/6-31G calculations for large linear molecules, demonstrating the promise of this methodology, particularly for the second application. As well as the reduction in the total primitive number in R-31G compared to 6-31G, this timing advantage can be attributed to the significant reduction in the number of mathematically complex intermediate integrals after modelling each ramp-Gaussian basis-function-pair as a sum of ramps on a single atomic centre.

  14. A two-dimensional volatility basis set – Part 3: Prognostic modeling and NOx dependence

    Directory of Open Access Journals (Sweden)

    W. K. Chuang

    2015-06-01

    Full Text Available When NOx is introduced to organic emissions, aerosol production is sometimes, but not always, reduced. Under certain conditions, these interactions will instead increase aerosol concentrations. We expanded the two-dimensional volatility basis set (2-D-VBS to include the effects of NOx on aerosol formation. This includes the formation of organonitrates, where the addition of a nitrate group contributes to a decrease of 2.5 orders of magnitude in volatility. With this refinement, we model outputs from experimental results, such as the atomic N : C ratio, organonitrate mass, and nitrate fragments in AMS measurements. We also discuss the mathematical methods underlying the implementation of the 2-D-VBS and provide the complete code in the Supplemental material. A developer version is available on Bitbucket, an online community repository.

  15. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.

    Science.gov (United States)

    Mao, Yuezhi; Horn, Paul R; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

    2016-07-28

    Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.

  16. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    Science.gov (United States)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

    2015-06-01

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF- and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN+, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

  17. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

    2013-07-15

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  18. On the basis set convergence of electron-electron entanglement measures: helium-like systems.

    Science.gov (United States)

    Hofer, Thomas S

    2013-01-01

    A systematic investigation of three different electron-electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li(+) and Be(2+) using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one-electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li(+) and Be(2+). In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used.

  19. On the basis set convergence of electron-electron entanglement measures: helium-like systems

    Directory of Open Access Journals (Sweden)

    Thomas S. Hofer

    2013-11-01

    Full Text Available A systematic investigation of three different electron--electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, lithium(I and beryllium(II using a large number of different basis sets. The convergence behaviour of the resulting energies and entropies was revealed that the latter do in general not show monotonic convergence upon increase of the one--electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as lithium(I and beryllium(II.In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results if inadequate basis sets are used.

  20. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

    Science.gov (United States)

    Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

    2016-07-01

    Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces modern density functionals.

  1. Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets

    Science.gov (United States)

    Hübener, Hannes; Pérez-Osorio, Miguel A.; Ordejón, Pablo; Giustino, Feliciano

    2012-06-01

    We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized nonorthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, uses only two-center integrals, and has a theoretical scaling of order O(N3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference plane-wave calculations. We show that accuracy comparable to that of plane-wave calculations can be achieved via a systematic optimization of the basis set.

  2. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

    Science.gov (United States)

    Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F

    2016-10-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc.

  3. Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights.

    Science.gov (United States)

    Papajak, Ewa; Truhlar, Donald G

    2011-01-11

    We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented "aug-cc-pV(n+d)Z" basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the "aug" basis sets yields the "jul", "jun", "may", "apr", etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.

  4. Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets.

    Science.gov (United States)

    Hsu, Po Jen; Lai, S K; Rapallo, Arnaldo

    2014-03-14

    Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

  5. Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

    DEFF Research Database (Denmark)

    Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.;

    2017-01-01

    Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the conver...

  6. On the use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Sauer, Stephan P. A.; Milhøj, Birgitte O.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c...

  7. On the use of locally dense basis sets in the calculation of EPR hyperfine couplings

    DEFF Research Database (Denmark)

    Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c...

  8. Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets.

    Science.gov (United States)

    Laury, Marie L; Carlson, Matthew J; Wilson, Angela K

    2012-11-15

    Calculated harmonic vibrational frequencies systematically deviate from experimental vibrational frequencies. The observed deviation can be corrected by applying a scale factor. Scale factors for: (i) harmonic vibrational frequencies [categorized into low (1000 cm(-1))], (ii) vibrational contributions to enthalpy and entropy, and (iii) zero-point vibrational energies (ZPVEs) have been determined for widely used density functionals in combination with polarization consistent basis sets (pc-n, n = 0,1,2,3,4). The density functionals include pure functionals (BP86, BPW91, BLYP, HCTH93, PBEPBE), hybrid functionals with Hartree-Fock exchange (B3LYP, B3P86, B3PW91, PBE1PBE, mPW1K, BH&HLYP), hybrid meta functionals with the kinetic energy density gradient (M05, M06, M05-2X, M06-2X), a double hybrid functional with Møller-Plesset correlation (B2GP-PLYP), and a dispersion corrected functional (B97-D). The experimental frequencies for calibration were from 41 organic molecules and the ZPVEs for comparison were from 24 small molecules (diatomics, triatomics). For this family of basis sets, the scale factors for each property are more dependent on the functional selection than on basis set level, and thus allow for a suggested scale factor for each density functional when employing polarization consistent basis sets (pc-n, n = 1,2,3,4). A separate scale factor is recommended when the un-polarized basis set, pc-0, is used in combination with the density functionals.

  9. Accurate calculation of the intensity dependence of the refractive index using polarized basis sets

    Science.gov (United States)

    Baranowska-Łączkowska, Angelika; Łączkowski, Krzysztof Z.; Fernández, Berta

    2012-01-01

    Using the single and double excitation coupled cluster level of theory (CCSD) and the density functional theory/Becke 3-parameter Lee-Yang and Parr (DFT/B3LYP) methods, we test the performance of the Pol, ZPol, and LPol-n (n = ds, dl, fs, fl) basis sets in the accurate description of the intensity dependence of the refractive index in the Ne atom, and the N2 and the CO molecules. Additionally, we test the aug-pc-n (n = 1, 2) basis sets of Jensen, and the SVPD, TZVPD, and QZVPD bases by Rappoport and Furche. Tests involve calculations of dynamic polarizabilities and frequency dependent second hyperpolarizabilities. The results are interpreted in terms of the medium constants entering the expressions for optically induced birefringences. In all achiral systems, the performance of the LPol-n sets is very good. Also the aug-pc-2 set yields promising results. Accurate CCSD results available in the literature allow us to select the best basis sets in order to carry out DFT/B3LYP calculations of medium constants in larger molecules. As applications, we show results for (R)-fluoro-oxirane and (R)-methyloxirane.

  10. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  11. Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.

    Science.gov (United States)

    Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost

    2009-11-10

    Hartree-Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys. Rev. B: Solid State, 2008, 77, 193110]. In this work, this approach is extended to Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree-Fock exchange at the Γ-point. Furthermore, it has been found that standard hybrid functionals can be transformed into short-range functionals without loss of accuracy. The well-defined short-range nature of the truncated exchange operator can naturally be exploited in integral screening procedures and makes this approach interesting for both condensed phase and gas phase systems. The presented Hartree-Fock implementation is massively parallel and scales up to ten thousands of cores. This makes it feasible to perform highly accurate calculations on systems containing thousands of atoms or ten thousands of basis functions. The applicability of this scheme is demonstrated by calculating the cohesive energy of a LiH crystal close to the Hartree-Fock basis set limit and by performing an electronic structure calculation of a complete protein (rubredoxin) in solution with a large and flexible basis set.

  12. SET--Student Effectiveness Training

    Science.gov (United States)

    Getz, Hilda G.; Morrill, Robert W.

    1978-01-01

    The SET program's purpose is to teach effective communicating styles so that students can improve interpersonal communications with friends, parents, teachers, and others. Topics covered include nonverbal communication, attending behavior, feelings in communication, listening behavior, and communication responding and sending styles. The program…

  13. European air quality modelled by CAMx including the volatility basis set scheme

    Directory of Open Access Journals (Sweden)

    G. Ciarelli

    2015-12-01

    Full Text Available Four periods of EMEP (European Monitoring and Evaluation Programme intensive measurement campaigns (June 2006, January 2007, September–October 2008 and February–March 2009 were modelled using the regional air quality model CAMx with VBS (Volatility Basis Set approach for the first time in Europe within the framework of the EURODELTA-III model intercomparison exercise. More detailed analysis and sensitivity tests were performed for the period of February–March 2009 and June 2006 to investigate the uncertainties in emissions as well as to improve the modelling of organic aerosols (OA. Model performance for selected gas phase species and PM2.5 was evaluated using the European air quality database Airbase. Sulfur dioxide (SO2 and ozone (O3 were found to be overestimated for all the four periods with O3 having the largest mean bias during June 2006 and January–February 2007 periods (8.93 and 12.30 ppb mean biases, respectively. In contrast, nitrogen dioxide (NO2 and carbon monoxide (CO were found to be underestimated for all the four periods. CAMx reproduced both total concentrations and monthly variations of PM2.5 very well for all the four periods with average biases ranging from −2.13 to 1.04 μg m-3. Comparisons with AMS (Aerosol Mass Spectrometer measurements at different sites in Europe during February–March 2009, showed that in general the model over-predicts the inorganic aerosol fraction and under-predicts the organic one, such that the good agreement for PM2.5 is partly due to compensation of errors. The effect of the choice of volatility basis set scheme (VBS on OA was investigated as well. Two sensitivity tests with volatility distributions based on previous chamber and ambient measurements data were performed. For February–March 2009 the chamber-case reduced the total OA concentrations by about 43 % on average. On the other hand, a test based on ambient measurement data increased OA concentrations by about 47 % for the same

  14. Framing effects: behavioral dynamics and neural basis.

    Science.gov (United States)

    Zheng, Hongming; Wang, X T; Zhu, Liqi

    2010-09-01

    This study examined the neural basis of framing effects using life-death decision problems framed either positively in terms of lives saved or negatively in terms of lives lost in large group and small group contexts. Using functional MRI we found differential brain activations to the verbal and social cues embedded in the choice problems. In large group contexts, framing effects were significant where participants were more risk seeking under the negative (loss) framing than under the positive (gain) framing. This behavioral difference in risk preference was mainly regulated by the activation in the right inferior frontal gyrus, including the homologue of the Broca's area. In contrast, framing effects diminished in small group contexts while the insula and parietal lobe in the right hemisphere were distinctively activated, suggesting an important role of emotion in switching choice preference from an indecisive mode to a more consistent risk-taking inclination, governed by a kith-and-kin decision rationality.

  15. The static response function in Kohn-Sham theory: an appropriate basis for its matrix representation in case of finite AO basis sets.

    Science.gov (United States)

    Kollmar, Christian; Neese, Frank

    2014-10-07

    The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples.

  16. Anharmonic Vibrational Frequency Calculations Are Not Worthwhile for Small Basis Sets.

    Science.gov (United States)

    Jacobsen, Ruth L; Johnson, Russell D; Irikura, Karl K; Kacker, Raghu N

    2013-02-12

    Anharmonic calculations using vibrational perturbation theory are known to provide near-spectroscopic accuracy when combined with high-level ab initio potential energy functions. However, performance with economical, popular electronic structure methods is less well characterized. We compare the accuracy of harmonic and anharmonic predictions from Hartree-Fock, second-order perturbation, and density functional theories combined with 6-31G(d) and 6-31+G(d,p) basis sets. As expected, anharmonic frequencies are closer than harmonic frequencies to experimental fundamentals. However, common practice is to correct harmonic predictions using multiplicative scaling. The surprising conclusion is that scaled anharmonic calculations are no more accurate than scaled harmonic calculations for the basis sets we used. The data used are from the Computational Chemistry Comparison and Benchmark Database (CCCBDB), maintained by the National Institute of Standards and Technology, which includes more than 3939 independent vibrations for 358 molecules.

  17. Structural Identification of Nonlinear Static System on Basis of Analysis Sector Sets

    Directory of Open Access Journals (Sweden)

    Nikolay Karabutov

    2013-12-01

    Full Text Available Methods of structural identification of static systems with a vector input and several nonlinearities in the conditions of uncertainty are considered. We consider inputs irregular. The concept of structural space is introduced. In this space special structures (virtual portraits are analyzed. The Holder condition is applied to construction of sector set, to which belongs a virtual portrait of system of identification. Criteria of decision-making on a class of nonlinear functions on the basis of the analysis of proximity of sector sets are described. Procedures of an estimation of structural parameters of two classes of nonlinearities are stated: power and a hysteresis.

  18. Basis set limit geometries for ammonia at the SCF and MP2 levels of theory

    Science.gov (United States)

    Defrees, D. J.; Mclean, A. D.

    1984-01-01

    The controversy over the Hartree-Fock bond angle of NH3 is resolved and the convergence of the geometry for the molecule as the basis set is systematically improved with both SCF and correlated MP2 wave functions. The results of the geometrical optimizations, carried out in four stages with a series of uncontracted bases sets, are shown. The obtained structure for NH3 supports the results of Radom and Rodwell (1980) that the Hartree-Fock limit angle is significantly greater than was previously believed.

  19. Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets

    OpenAIRE

    2012-01-01

    We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, only uses two-center integrals, and has a theoretical scaling of order O(N^3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference planewaves cal...

  20. Vibrational molecular quantum computing: basis set independence and theoretical realization of the Deutsch-Jozsa algorithm.

    Science.gov (United States)

    Tesch, Carmen M; de Vivie-Riedle, Regina

    2004-12-22

    The phase of quantum gates is one key issue for the implementation of quantum algorithms. In this paper we first investigate the phase evolution of global molecular quantum gates, which are realized by optimally shaped femtosecond laser pulses. The specific laser fields are calculated using the multitarget optimal control algorithm, our modification of the optimal control theory relevant for application in quantum computing. As qubit system we use vibrational modes of polyatomic molecules, here the two IR-active modes of acetylene. Exemplarily, we present our results for a Pi gate, which shows a strong dependence on the phase, leading to a significant decrease in quantum yield. To correct for this unwanted behavior we include pressure on the quantum phase in our multitarget approach. In addition the accuracy of these phase corrected global quantum gates is enhanced. Furthermore we could show that in our molecular approach phase corrected quantum gates and basis set independence are directly linked. Basis set independence is also another property highly required for the performance of quantum algorithms. By realizing the Deutsch-Jozsa algorithm in our two qubit molecular model system, we demonstrate the good performance of our phase corrected and basis set independent quantum gates.

  1. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

    2015-12-28

    We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

  2. Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures.

    Science.gov (United States)

    Chan, Bun; Radom, Leo

    2011-09-13

    A variety of combinations of B-LYP-based double-hybrid density functional theory (DHDFT) procedures and basis sets have been examined. A general observation is that the optimal combination of exchange contributions is in the proximity of 30% Becke 1988 (B88) exchange and 70% Hartree-Fock (HF) exchange, while for the correlation contributions, the use of independently optimized spin-component-scaled Møller-Plesset second-order perturbation theory (SCS-MP2) parameters (MP2OS and MP2SS) is beneficial. The triple-ζ Dunning aug'-cc-pVTZ+d and Pople 6-311+G(3df,2p)+d basis sets are found to be cost-effective for DHDFT methods. As a result, we have formulated the DuT-D3 DHDFT procedure, which employs the aug'-cc-pVTZ+d basis set and includes 30% B88 and 70% HF exchange energies, 59% LYP, 47% MP2OS, and 36% MP2SS correlation energies, and a D3 dispersion correction with the parameters s6 = 0.5, sr,6 = 1.569, and s8 = 0.35. Likewise, the PoT-D3 DHDFT procedure was formulated with the 6-311+G(3df,2p)+d basis set and has 32% B88 and 68% HF exchange energies, 63% LYP, 46% MP2OS, and 27% MP2SS correlation energies, and the D3 parameters s6 = 0.5, sr,6 = 1.569, and s8 = 0.30. Testing using the large E3 set of 740 energies demonstrates the robustness of these methods. Further comparisons show that the performance of these methods, particularly DuT-D3, compares favorably with the previously reported DSD-B-LYP and DSD-B-LYP-D3 methods used in conjunction with quadruple-ζ aug'-pc3+d and aug'-def2-QZVP basis sets but at lower computational expense. The previously reported ωB97X-(LP)/6-311++G(3df,3pd) procedure also performs very well. Our findings highlight the cost-effectiveness of appropriate- and moderate-sized triple-ζ basis sets in the application of DHDFT procedures.

  3. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Alessio, Maristella; Civalleri, Bartolomeo; Peintinger, Michael F; Bredow, Thomas; Grimme, Stefan

    2013-09-26

    We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) and refined by Tkatchenko et al. (J. Chem. Phys. 2013, 139, 024705). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and -43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface.

  4. Rough set and radial basis function neural network based insulation data mining fault diagnosis for power transformer

    Institute of Scientific and Technical Information of China (English)

    DONG Li-xin; XIAO Deng-ming Xiao; LIU Yi-lu

    2007-01-01

    Rough set (RS) and radial basis function neural network (RBFNN) based insulation data mining fault diagnosis for power transformer is proposed. On the one hand rough set is used as front of RBFNN to simplify the input of RBFNN and mine the rules. The mined rules whose "confidence" and "support" is higher than requirement are used to offer fault diagnosis service for power transformer directly. On the other hand the mining samples corresponding to the mined rule, whose "confidence and support" is lower than requirement,are used to be training samples set of RBFNN and these samples are clustered by rough set. The center of each clustering set is used to be center of radial basis function, i.e. , as the hidden layer neuron. The RBFNN is structured with above base, which is used to diagnose the case that can not be diagnosed by mined simplified valuable rules based on rough set. The advantages and effectiveness of this method are verified by testing.

  5. Symmetry-adapted basis sets automatic generation for problems in chemistry and physics

    CERN Document Server

    Avery, John Scales; Avery, James Emil

    2012-01-01

    In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed

  6. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

    Science.gov (United States)

    Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

    2008-04-24

    We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

  7. Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

    Science.gov (United States)

    Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

    2014-11-01

    The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

  8. Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

    Science.gov (United States)

    Paier, Joachim; Diaconu, Cristian V.; Scuseria, Gustavo E.; Guidon, Manuel; Vandevondele, Joost; Hutter, Jürg

    2009-11-01

    Calculating highly accurate thermochemical properties of condensed matter via wave-function-based approaches (such as, e.g., Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaussian basis set and applying periodic boundary conditions. The total energies were obtained using two different approaches, namely, a supercell evaluation of Hartree-Fock exchange using a truncated Coulomb operator and an extrapolation toward the full-range Hartree-Fock limit of a Padé fit to a series of short-range screened Hartree-Fock calculations. These two techniques agreed to significant precision. We also present the Hartree-Fock cohesive energy of LiH (converged to within sub-millielectron volt) at the experimental equilibrium volume as well as the Hartree-Fock equilibrium lattice constant and bulk modulus.

  9. Dynamic sensitivity analysis of long running landslide models through basis set expansion and meta-modelling

    Science.gov (United States)

    Rohmer, Jeremy

    2016-04-01

    Predicting the temporal evolution of landslides is typically supported by numerical modelling. Dynamic sensitivity analysis aims at assessing the influence of the landslide properties on the time-dependent predictions (e.g., time series of landslide displacements). Yet two major difficulties arise: 1. Global sensitivity analysis require running the landslide model a high number of times (> 1000), which may become impracticable when the landslide model has a high computation time cost (> several hours); 2. Landslide model outputs are not scalar, but function of time, i.e. they are n-dimensional vectors with n usually ranging from 100 to 1000. In this article, I explore the use of a basis set expansion, such as principal component analysis, to reduce the output dimensionality to a few components, each of them being interpreted as a dominant mode of variation in the overall structure of the temporal evolution. The computationally intensive calculation of the Sobol' indices for each of these components are then achieved through meta-modelling, i.e. by replacing the landslide model by a "costless-to-evaluate" approximation (e.g., a projection pursuit regression model). The methodology combining "basis set expansion - meta-model - Sobol' indices" is then applied to the La Frasse landslide to investigate the dynamic sensitivity analysis of the surface horizontal displacements to the slip surface properties during the pore pressure changes. I show how to extract information on the sensitivity of each main modes of temporal behaviour using a limited number (a few tens) of long running simulations. In particular, I identify the parameters, which trigger the occurrence of a turning point marking a shift between a regime of low values of landslide displacements and one of high values.

  10. Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets

    Science.gov (United States)

    Drummond, N. D.; Trail, J. R.; Needs, R. J.

    2016-10-01

    We report a systematic analysis of the performance of a widely used set of Dirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. We study each atom in the periodic table from hydrogen (Z =1 ) to mercury (Z =80 ), with the exception of the 4 f elements (57 ≤Z ≤70 ). We demonstrate that ghost states are a potentially serious problem when plane-wave basis sets are used in density functional theory (DFT) orbital-generation calculations, but that this problem can be almost entirely eliminated by choosing the s channel to be local in the DFT calculation; the d channel can then be chosen to be local in subsequent QMC calculations, which generally leads to more accurate results. We investigate the achievable energy variance per electron with different levels of trial wave function and we determine appropriate plane-wave cutoff energies for DFT calculations for each pseudopotential. We demonstrate that the so-called "T-move" scheme in diffusion Monte Carlo is essential for many elements. We investigate the optimal choice of spherical integration rule for pseudopotential projectors in QMC calculations. The information reported here will prove crucial in the planning and execution of QMC projects involving beyond-first-row elements.

  11. Implications of the complete basis set limit in valence bond theory : a case study of molecular hydrogen

    NARCIS (Netherlands)

    Duke, Brian J.; Havenith, Remco W. A.

    2016-01-01

    The use of larger basis sets to approach the complete basis limit, now common in quantum chemistry, is applied for the first time to a range of valence bond functions for the simplest case of molecular hydrogen. Good convergence of the energy is slow due to difficulty in getting a correct cusp near

  12. Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

    2013-12-28

    An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect to the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.

  13. Entanglement Patterns in Mutually Unbiased Basis Sets for N Prime-state Particles

    CERN Document Server

    Lawrence, Jay

    2011-01-01

    A few simply-stated rules govern the entanglement patterns that can occur in mutually unbiased basis sets (MUBs), and constrain the combinations of such patterns that can coexist (ie, the stoichiometry) in full complements of p^N+1 MUBs. We consider Hilbert spaces of prime power dimension (as realized by systems of N prime-state particles, or qupits), where full complements are known to exist, and we assume only that MUBs are eigenbases of Pauli operators, without using a particular construction. The general rules include the following: 1) In any MUB, a particular qupit appears either in a pure state, or totally entangled, and 2) in any full MUB complement, each qupit is pure in p+1 bases (not necessarily the same ones), and totally entangled in the remaining p^N-p. It follows that the maximum number of product bases is p+1, and when this number is realized, all remaining p^N-p bases in the complement are characterized by the total entanglement of every qupit. This "standard distribution" is inescapable for t...

  14. Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis?

    Indian Academy of Sciences (India)

    Sarvesh Kumar Pandey; Prasanta Das; Puspendu K Das; Elangannan Arunan; Sadasivam Manogaran

    2015-06-01

    It has been shown earlier1 that the relaxed force constants (RFCs) could be used as a measure of bond strength only when the bonds form a part of the complete valence internal coordinates (VIC) basis. However, if the bond is not a part of the complete VIC basis, its RFC is not necessarily a measure of bond strength. Sometimes, it is possible to have a complete VIC basis that does not contain the intramolecular hydrogen bond (IMHB) as part of the basis. This means the RFC of IMHB is not necessarily a measure of bond strength. However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. We resolve this problem of IMHB not being part of the complete basis by postulating `equivalent’ basis sets where IMHB is part of the basis at least in one of the equivalent sets of VIC. As long as a given IMHB appears in one of the equivalent complete VIC basis sets, its RFC could be used as a measure of bond strength parameter.

  15. On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

    Science.gov (United States)

    Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

    1996-01-01

    Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

  16. The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin.

    Science.gov (United States)

    Paschoal, Diego; Marcial, Bruna L; Lopes, Juliana Fedoce; De Almeida, Wagner B; Dos Santos, Hélio F

    2012-11-05

    In this article, we conducted an extensive ab initio study on the importance of the level of theory and the basis set for theoretical predictions of the structure and reactivity of cisplatin [cis-diamminedichloroplatinum(II) (cDDP)]. Initially, the role of the basis set for the Pt atom was assessed using 24 different basis sets, including three all-electron basis sets (ABS). In addition, a modified all-electron double zeta polarized basis set (mDZP) was proposed by adding a set of diffuse d functions onto the existing DZP basis set. The energy barrier and the rate constant for the first chloride/water exchange ligand process, namely, the aquation reaction, were taken as benchmarks for which reliable experimental data are available. At the B3LYP/mDZP/6-31+G(d) level (the first basis set is for Pt and the last set is for all of the light atoms), the energy barrier was 22.8 kcal mol(-1), which is in agreement with the average experimental value, 22.9 ± 0.4 kcal mol(-1). For the other accessible ABS (DZP and ADZP), the corresponding values were 15.4 and 24.5 kcal mol(-1), respectively. The ADZP and mDZP are notably similar, raising the importance of diffuse d functions for the prediction of the kinetic properties of cDDP. In this article, we also analyze the ligand basis set and the level of theory effects by considering 36 basis sets at distinct levels of theory, namely, Hartree-Fock, MP2, and several DFT functionals. From a survey of the data, we recommend the mPW1PW91/mDZP/6-31+G(d) or B3PW91/mDZP/6-31+G(d) levels to describe the structure and reactivity of cDDP and its small derivatives. Conversely, for large molecules containing a cisplatin motif (for example, the cDDP-DNA complex), the lower levels B3LYP/LANL2DZ/6-31+G(d) and B3LYP/SBKJC-VDZ/6-31+G(d) are suggested. At these levels of theory, the predicted energy barrier was 26.0 and 25.9 kcal mol(-1), respectively, which is only 13% higher than the actual value.

  17. Basis set dependence using DFT/B3LYP calculations to model the Raman spectrum of thymine.

    Science.gov (United States)

    Bielecki, Jakub; Lipiec, Ewelina

    2016-02-01

    Raman spectroscopy (including surface enhanced Raman spectroscopy (SERS) and tip enhanced Raman spectroscopy (TERS)) is a highly promising experimental method for investigations of biomolecule damage induced by ionizing radiation. However, proper interpretation of changes in experimental spectra for complex systems is often difficult or impossible, thus Raman spectra calculations based on density functional theory (DFT) provide an invaluable tool as an additional layer of understanding of underlying processes. There are many works that address the problem of basis set dependence for energy and bond length consideration, nevertheless there is still lack of consistent research on basis set influence on Raman spectra intensities for biomolecules. This study fills this gap by investigating of the influence of basis set choice for the interpretation of Raman spectra of the thymine molecule calculated using the DFT/B3LYP framework and comparing these results with experimental spectra. Among 19 selected Pople's basis sets, the best agreement was achieved using 6-31[Formula: see text](d,p), 6-31[Formula: see text](d,p) and 6-11[Formula: see text]G(d,p) sets. Adding diffuse functions or polarized functions for small basis set or use of a medium or large basis set without diffuse or polarized functions is not sufficient to reproduce Raman intensities correctly. The introduction of the diffuse functions ([Formula: see text]) on hydrogen atoms is not necessary for gas phase calculations. This work serves as a benchmark for further research on the interaction of ionizing radiation with DNA molecules by means of ab initio calculations and Raman spectroscopy. Moreover, this work provides a set of new scaling factors for Raman spectra calculation in the framework of DFT/B3LYP method.

  18. Pros and Cons of Using the Informed Basis Set to Account for Hemodynamic Response Variability with Developmental Data.

    Science.gov (United States)

    Cignetti, Fabien; Salvia, Emilie; Anton, Jean-Luc; Grosbras, Marie-Hélène; Assaiante, Christine

    2016-01-01

    Conventional analysis of functional magnetic resonance imaging (fMRI) data using the general linear model (GLM) employs a neural model convolved with a canonical hemodynamic response function (HRF) peaking 5 s after stimulation. Incorporation of a further basis function, namely the canonical HRF temporal derivative, accounts for delays in the hemodynamic response to neural activity. A population that may benefit from this flexible approach is children whose hemodynamic response is not yet mature. Here, we examined the effects of using the set based on the canonical HRF plus its temporal derivative on both first- and second-level GLM analyses, through simulations and using developmental data (an fMRI dataset on proprioceptive mapping in children and adults). Simulations of delayed fMRI first-level data emphasized the benefit of carrying forward to the second-level a derivative boost that combines derivative and nonderivative beta estimates. In the experimental data, second-level analysis using a paired t-test showed increased mean amplitude estimate (i.e., increased group contrast mean) in several brain regions related to proprioceptive processing when using the derivative boost compared to using only the nonderivative term. This was true especially in children. However, carrying forward to the second-level the individual derivative boosts had adverse consequences on random-effects analysis that implemented one-sample t-test, yielding increased between-subject variance, thus affecting group-level statistic. Boosted data also presented a lower level of smoothness that had implication for the detection of group average activation. Imposing soft constraints on the derivative boost by limiting the time-to-peak range of the modeled response within a specified range (i.e., 4-6 s) mitigated these issues. These findings support the notion that there are pros and cons to using the informed basis set with developmental data.

  19. Pros and cons of using the informed basis set to account for hemodynamic response variability with developmental data

    Directory of Open Access Journals (Sweden)

    Fabien Cignetti

    2016-07-01

    Full Text Available Conventional analysis of functional magnetic resonance imaging (fMRI data using the general linear model (GLM employs a neural model convolved with a canonical hemodynamic response function (HRF peaking 5s after stimulation. Incorporation of a further basis function, namely the canonical HRF temporal derivative, accounts for delays in the hemodynamic response to neural activity. A population that may benefit from this flexible approach is children whose hemodynamic response is not yet mature. Here, we examined the effects of using the set based on the canonical HRF plus its temporal derivative on both first- and second-level GLM analyses, through simulations and using developmental data (an fMRI dataset on proprioceptive mapping in children and adults. Simulations of delayed fMRI first-level data emphasized the benefit of carrying forward to the second-level a derivative boost that combines derivative and nonderivative beta estimates. In the experimental data, second-level analysis using a paired t-test showed increased mean amplitude estimate (i.e., increased group contrast mean in several brain regions related to proprioceptive processing when using the derivative boost compared to using only the nonderivative term. This was true especially in children. However, carrying forward to the second-level the individual derivative boosts had adverse consequences on random-effects analysis that implemented one-sample t-test, yielding increased between-subject variance, thus affecting group-level statistic. Boosted data also presented a lower level of smoothness that had implication for the detection of group average activation. Imposing soft constraints on the derivative boost by limiting the time-to-peak range of the modelled response within a specified range (i.e., 4-6s mitigated these issues. These findings support the notion that there are pros and cons to using the informed basis set with developmental data.

  20. Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

    Science.gov (United States)

    Hill, J Grant

    2013-09-30

    Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit.

  1. Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

    Science.gov (United States)

    Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

    2015-10-13

    We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

  2. Ab initio localized basis set study of structural parameters and elastic properties of HfO{sub 2} polymorphs

    Energy Technology Data Exchange (ETDEWEB)

    Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)

    2005-09-21

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.

  3. Side effects of normalising radial basis function networks.

    Science.gov (United States)

    Shorten, R; Murray-Smith, R

    1996-05-01

    Normalisation of the basis function activations in a Radial Basis Function (RBF) network is a common way of achieving the partition of unity often desired for modelling applications. It results in the basis functions covering the whole of the input space to the same degree. However, normalisation of the basis functions can lead to other effects which are sometimes less desirable for modelling applications. This paper describes some side effects of normalisation which fundamentally alter properties of the basis functions, e.g. the shape is no longer uniform, maxima of basis functions can be shifted from their centres, and the basis functions are no longer guaranteed to decrease monotonically as distance from their centre increases--in many cases basis functions can 'reactivate', i.e. re-appear far from the basis function centre. This paper examines how these phenomena occur, discusses their relevance for non-linear function approximation and examines the effect of normalisation on the network condition number and weights.

  4. Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method

    Directory of Open Access Journals (Sweden)

    CASTRO EUSTÁQUIO V. R. DE

    2001-01-01

    Full Text Available The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atoms from Li (Z=3 through Xe (Z=54. In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated through the integral discretization technique. The wave functions generated in this work are compared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974, and with other basis sets reported in the literature. For all atoms studied, the errors in our total energy values relatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree.

  5. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

    Science.gov (United States)

    Oberhofer, Harald; Blumberger, Jochen

    2010-12-01

    We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( { } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

  6. Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2011-08-01

    Full Text Available A module predicting the oxidation state of organic aerosol (OA has been developed using the two-dimensional volatility basis set (2D-VBS framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08. Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8 can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m−3, predicted mean = 3.3 μg m−3 and O:C (predicted O:C = 0.78 accurately. A suite of sensitivity studies explore uncertainties due to (1 the anthropogenic secondary OA (SOA aging rate constant, (2 assumed enthalpies of vaporization, (3 the volatility change and number of oxygen atoms added for each generation of aging, (4 heterogeneous chemistry, (5 the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6 biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider

  7. Two-electron reduced density matrices from the anti-Hermitian contracted Schrodinger equation: enhanced energies and properties with larger basis sets.

    Science.gov (United States)

    Mazziotti, David A

    2007-05-14

    Two-electron reduced density matrices (2-RDMs) have recently been directly determined from the solution of the anti-Hermitian contracted Schrodinger equation (ACSE) to obtain 95%-100% of the ground-state correlation energy of atoms and molecules, which significantly improves upon the accuracy of the contracted Schrodinger equation (CSE) [D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006)]. Two subsets of the CSE, the ACSE and the contraction of the CSE onto the one-particle space, known as the 1,3-CSE, have two important properties: (i) dependence upon only the 3-RDM and (ii) inclusion of all second-order terms when the 3-RDM is reconstructed as only a first-order functional of the 2-RDM. The error in the 1,3-CSE has an important role as a stopping criterion in solving the ACSE for the 2-RDM. Using a computationally more efficient implementation of the ACSE, the author treats a variety of molecules, including H2O, NH3, HCN, and HO3-, in larger basis sets such as correlation-consistent polarized double- and triple-zeta. The ground-state energy of neon is also calculated in a polarized quadruple-zeta basis set with extrapolation to the complete basis-set limit, and the equilibrium bond length and harmonic frequency of N2 are computed with comparison to experimental values. The author observes that increasing the basis set enhances the ability of the ACSE to capture correlation effects in ground-state energies and properties. In the triple-zeta basis set, for example, the ACSE yields energies and properties that are closer in accuracy to coupled cluster with single, double, and triple excitations than to coupled cluster with single and double excitations. In all basis sets, the computed 2-RDMs very closely satisfy known N-representability conditions.

  8. Accurate Non-adiabatic Quantum Dynamics from Pseudospectral Sampling of Time-dependent Gaussian Basis Sets

    CERN Document Server

    Heaps, Charles W

    2016-01-01

    Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schr\\"{o}dinger equation with $N$ Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from $\\mathcal{O}(N^2)$ to $\\mathcal{O}(N)$. By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems; the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-d...

  9. Set-Up on the Basis of Multiwire Proportional and Ionization Chambers for Radioactive Beam Experiments

    CERN Document Server

    Astabatyan, R A; Kavalov, R L; Kugler, A; Kuznetsov, I V; Kushniruk, V F; Lobastov, S P; Lukyanov, S M; Markaryan, E R; Maslov, V A; Mikhailov, L; Penionzhkevich, Yu E; Poroshin, N O; Skobelev, N K; Smirnov, V I; Sobolev, Yu G; Ugryumov, V Yu

    2002-01-01

    A large-aperture set-up designed for nuclear physics experiments on beams of radioactive nuclei is described. The set-up includes Multiwire Proportional Chamber (MWPC) for measuring the beam profile, MWPC for measuring reaction product angular distributions, a CsI(Tl)-crystal detector and a longitudinal drift ionization chamber for identifying scattered particles and measuring their energy. The results of tests of coordinate MWPCs, particle identification on photon and ion beams, and preliminary measurements of the elastic scattering and the charge exchange reaction of 170 MeV ^{6}He on a CH_{2} target are presented.

  10. Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set.

    Science.gov (United States)

    Bennie, Simon J; Stella, Martina; Miller, Thomas F; Manby, Frederick R

    2015-07-14

    Methods where an accurate wavefunction is embedded in a density-functional description of the surrounding environment have recently been simplified through the use of a projection operator to ensure orthogonality of orbital subspaces. Projector embedding already offers significant performance gains over conventional post-Hartree-Fock methods by reducing the number of correlated occupied orbitals. However, in our first applications of the method, we used the atomic-orbital basis for the full system, even for the correlated wavefunction calculation in a small, active subsystem. Here, we further develop our method for truncating the atomic-orbital basis to include only functions within or close to the active subsystem. The number of atomic orbitals in a calculation on a fixed active subsystem becomes asymptotically independent of the size of the environment, producing the required O(N(0)) scaling of cost of the calculation in the active subsystem, and accuracy is controlled by a single parameter. The applicability of this approach is demonstrated for the embedded many-body expansion of binding energies of water hexamers and calculation of reaction barriers of SN2 substitution of fluorine by chlorine in α-fluoroalkanes.

  11. Core gene set as the basis of multilocus sequence analysis of the subclass Actinobacteridae.

    Directory of Open Access Journals (Sweden)

    Toïdi Adékambi

    Full Text Available Comparative genomic sequencing is shedding new light on bacterial identification, taxonomy and phylogeny. An in silico assessment of a core gene set necessary for cellular functioning was made to determine a consensus set of genes that would be useful for the identification, taxonomy and phylogeny of the species belonging to the subclass Actinobacteridae which contained two orders Actinomycetales and Bifidobacteriales. The subclass Actinobacteridae comprised about 85% of the actinobacteria families. The following recommended criteria were used to establish a comprehensive gene set; the gene should (i be long enough to contain phylogenetically useful information, (ii not be subject to horizontal gene transfer, (iii be a single copy (iv have at least two regions sufficiently conserved that allow the design of amplification and sequencing primers and (v predict whole-genome relationships. We applied these constraints to 50 different Actinobacteridae genomes and made 1,224 pairwise comparisons of the genome conserved regions and gene fragments obtained by using Sequence VARiability Analysis Program (SVARAP, which allow designing the primers. Following a comparative statistical modeling phase, 3 gene fragments were selected, ychF, rpoB, and secY with R2>0.85. Selected sets of broad range primers were tested from the 3 gene fragments and were demonstrated to be useful for amplification and sequencing of 25 species belonging to 9 genera of Actinobacteridae. The intraspecies similarities were 96.3-100% for ychF, 97.8-100% for rpoB and 96.9-100% for secY among 73 strains belonging to 15 species of the subclass Actinobacteridae compare to 99.4-100% for 16S rRNA. The phylogenetic topology obtained from the combined datasets ychF+rpoB+secY was globally similar to that inferred from the 16S rRNA but with higher confidence. It was concluded that multi-locus sequence analysis using core gene set might represent the first consensus and valid approach for

  12. Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

    CERN Document Server

    Miceli, Giacomo; Pasquarello, Alfredo

    2016-01-01

    We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, the electronic structure and the atomic forces are self-consistently determined within the same theoretical scheme based on a nonlocal density functional accounting for van der Waals interactions. The overall properties of liquid water achieved within the two frameworks are in excellent agreement with each other. Thus, our study supports that implementations with plane-wave or atomic-orbital basis sets yield equivalent results and can be used indiscriminately in study of liquid water or aqueous solutions.

  13. Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets.

    Science.gov (United States)

    Bjornsson, Ragnar; Bühl, Michael

    2010-06-14

    Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C(6)H(6))(CO)(3), MnO(3)F, Mn(CO)(5)H, MnCp(CO)(3), Co(CO)(4)H, Co(CO)(3)(NO) and VCp(CO)(4), for which experimental gas-phase data (in form of nuclear quadrupole coupling constants) are available from microwave spectroscopy. A variety of exchange-correlation functionals were assessed, among which range-separated hybrids (such as CAM-B3LYP or LC-omegaPBE) perform best, followed by global hybrids (such as B3LYP and PBE0) and gradient-corrected functionals (such as BP86). While large basis sets are required on the metal atom for converged EFGs, smaller basis sets can be employed on the ligands. In most cases, EFGs show little sensitivity toward the geometrical parameters.

  14. Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

    OpenAIRE

    2012-01-01

    We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81 (11), 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices calculated using our method fall within 1-3...

  15. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

    Science.gov (United States)

    Kolmann, Stephen J; Jordan, Meredith J T

    2010-02-07

    One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

  16. Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller-Plesset Calculations in the Small Aug-cc-pVDZ Basis Set.

    Science.gov (United States)

    Goldey, Matthew; Head-Gordon, Martin

    2012-12-06

    Second-order Møller-Plesset perturbation theory (MP2) treats electron correlation at low computational cost, but suffers from basis set superposition error (BSSE) and fundamental inaccuracies in long-range contributions. The cost differential between complete basis set (CBS) and small basis MP2 restricts system sizes where BSSE can be removed. Range-separation of MP2 could yield more tractable and/or accurate forms for short- and long-range correlation. Retaining only short-range contributions proves to be effective for MP2 in the small aug-cc-pVDZ (aDZ) basis. Using one range-separation parameter, superior behavior is obtained versus both MP2/aDZ and MP2/CBS for inter- and intramolecular test sets. Attenuation of the long-range helps to cancel both BSSE and intrinsic MP2 errors. Direct scaling of the MP2 correlation energy proves useful as well. The resulting SMP2/aDZ, MP2(erfc, aDZ), and MP2(terfc, aDZ) methods perform far better than MP2/aDZ across systems with hydrogen-bonding, dispersion, and mixed interactions at a fraction of MP2/CBS computational cost.

  17. A new set of basis functions for the discrete geometric approach

    Science.gov (United States)

    Codecasa, Lorenzo; Specogna, Ruben; Trevisan, Francesco

    2010-09-01

    By exploiting the geometric structure behind Maxwell's equations, the so called discrete geometric approach allows to translate the physical laws of electromagnetism into discrete relations, involving circulations and fluxes associated with the geometric elements of a pair of interlocked grids: the primal grid and the dual grid. To form a finite dimensional system of equations, discrete counterparts of the constitutive relations must be introduced in addition. They are referred to as constitutive matrices which must comply with precise properties (symmetry, positive definiteness, consistency) in order to guarantee the stability and consistency of the overall finite dimensional system of equations. The aim of this work is to introduce a general and efficient set of vector functions associated with the edges and faces of a polyhedral primal grids or of a dual grid obtained from the barycentric subdivision of the boundary of the primal grid; these vector functions comply with precise specifications which allow to construct stable and consistent discrete constitutive equations for the discrete geometric approach in the framework of an energetic method.

  18. Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: theory and applications to the benzene dimer.

    Science.gov (United States)

    Rocca, Dario

    2014-05-14

    A new ab initio approach is introduced to compute the correlation energy within the adiabatic connection fluctuation dissipation theorem in the random phase approximation. First, an optimally small basis set to represent the response functions is obtained by diagonalizing an approximate dielectric matrix containing the kinetic energy contribution only. Then, the Lanczos algorithm is used to compute the full dynamical dielectric matrix and the correlation energy. The convergence issues with respect to the number of empty states or the dimension of the basis set are avoided and the dynamical effects are easily kept into account. To demonstrate the accuracy and efficiency of this approach the binding curves for three different configurations of the benzene dimer are computed: T-shaped, sandwich, and slipped parallel.

  19. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

    DEFF Research Database (Denmark)

    Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub

    2013-01-01

    A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results......, estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected...

  20. Systematic testing of Gaussian and complete basis set methods with dispersion corrections for environmentally relevant clusters

    Science.gov (United States)

    Lemke, Kono H.

    2014-11-01

    Results are presented demonstrating the ability of CBS-x and Gn theory to predict energies for non-covalently bound complexes, both uncorrected and upon implementation of dispersion-sensitive DFT. CBS-QCI/APNO performs best among uncorrected methods (MUE 0.88 kcal mol-1), while G4 (MUE 1.05 kcal mol-1) and CBS-QB3 (MUE 1.13 kcal mol-1) provide energies close to that of CBS-QCI/APNO, but at a reduced cost. Inclusion of B2PLYP-D and B97-D as well as M0N-2X type functionals into G4 and CBS-QB3 results in improved binding energies. From a comparison with CCSD(T)/CBS results, M05-2X/CBS-QB3 structures and binding energies provide a cost-effective and accurate description of environmentally relevant non-covalent interactions.

  1. Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

    CERN Document Server

    Zhang, Gaigong; Hu, Wei; Yang, Chao; Pask, John E

    2015-01-01

    Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracy required in practice. Since the adaptive local basis set has implicit dependence on a...

  2. Resonances of a hydrogen atom in strong parallel electric and magnetic fields using B-spline basis sets

    Institute of Scientific and Technical Information of China (English)

    Zhang Yue-Xia; Meng Hui-Yan; Shi Ting-Yun

    2008-01-01

    The B-spline basis set plus complex scaling method is applied to the numerical calculation of the exact resonance parameters Er and I/2 of a hydrogen atom in parallel electric and magnetic fields.The method can calculate the ground and higher excited resonances accurately and efficiently.The resonance parameters with accuracies of 10-9 - 10-12 for hydrogen atom in parallel fields with different field strengths and symmetries are presented and compared with previous ones.Extension to the calculation of Rydberg atom in crossed electric and magnetic fields and of atomic double excited states in external electric fields is discussed.

  3. A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

    Science.gov (United States)

    Simon, Sílvia; Duran, Miquel

    1997-08-01

    Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

  4. Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.

    Science.gov (United States)

    Tekarli, Sammer M; Drummond, Michael L; Williams, T Gavin; Cundari, Thomas R; Wilson, Angela K

    2009-07-30

    The performance of 44 density functionals used in conjunction with the correlation consistent basis sets (cc-pVnZ where n = T and Q) has been assessed for the gas-phase enthalpies of formation at 298.15 K of 3d transition metal (TM) containing systems. Nineteen molecules were examined: ScS, VO, VO(2), Cr(CO)(6), MnS, MnCl(2), Mn(CO)(5)Cl, FeCl(3), Fe(CO)(5), CoH(CO)(4), NiCl(2), Ni(CO)(4), CuH, CuF, CuCl, ZnH, ZnO, ZnCl, and Zn(CH(3))(2). Of the functionals examined, the functionals that resulted in the smallest mean absolute deviation (MAD, in parentheses, kcal mol(-1)) from experiment were B97-1 (6.9), PBE1KCIS (8.1), TPSS1KCIS (9.6), B97-2 (9.7), and B98 (10.7). All five of these functionals include some degree of Hartree-Fock (HF) exchange. The impact of increasing the basis set from cc-pVTZ to cc-pVQZ was found to be slight for the generalized gradient approximation (GGA) and meta-GGA (MGGA) functionals studied, indicating basis set saturation at the triple-zeta level. By contrast, for most of the generalized gradient exchange (GGE), hybrid GGA (HGGA), and hybrid meta-GGA (HMGGA) functionals considered, improvements in the average MAD of 2-3 kcal mol(-1) were seen upon progressing to a quadruple-zeta level basis set. Overall, it was found that the functionals that include Hartree-Fock exchange performed best overall, but those with greater than 40% HF exchange exhibit significantly poor performance for the prediction of enthalpies of formation for 3d TM complexes. Carbonyl-containing complexes, a mainstay in organometallic TM chemistry, are demonstrated to be exceedingly difficult to describe accurately with all but 2 of the 44 functionals considered. The most accurate functional, for both CO-containing and CO-free compounds, is B97-1/cc-pVQZ, which is shown to be capable of yielding results within 1 kcal mol(-1) of high-level ab initio composite methodologies.

  5. Financial effects of ETS Set Aside

    Energy Technology Data Exchange (ETDEWEB)

    Van Dril, T. [ECN Policy Studies, Petten (Netherlands)

    2012-11-26

    The EU ETS (emissions trading system) has a growing surplus of allowances built up over the last few years. The economic downturn is regarded to be a major cause of the oversupply and the low level of the CO2 allowance price. From 2013 onwards, the ETS will enter its third phase in which a substantial part of the current allowances will be auctioned. In summer 2012, the European Commission proposed a draft Regulation to adjust the timing of auctions of emission allowances. The Commission states that it is not wise to feed a market that is already oversupplied and wants to auction fewer allowances in the next years (Set Aside). These Set Aside allowances should then be auctioned in the later years of the 2013-2020 ETS period (backloading). The proposal document does not suggest permanent withdrawal of allowances, since this requires amending the ETS directive. However, permanent withdrawal (cancellation) is certainly considered as an option to reinforce the ETS. The Netherlands Ministry of Finance is primarily interested in the economic effects of Set Aside scenarios. This paper focuses on the effects of Set Aside allowances on the government budget. Not just the auction revenues are considered, but also the indirect effect on funding renewable energy generation.

  6. Periodic local Møller-Plesset second order perturbation theory method applied to molecular crystals: study of solid NH3 and CO2 using extended basis sets.

    Science.gov (United States)

    Maschio, Lorenzo; Usvyat, Denis; Schütz, Martin; Civalleri, Bartolomeo

    2010-04-07

    We have calculated the equilibrium geometry, formation energy, and bulk modulus of two molecular bulk crystals, NH(3) and CO(2), at the periodic post-Hartree-Fock correlated level. The dependence of the results on the basis set has been analyzed, by employing basis sets up to aug-cc-pVQZ quality. In the calculations, we used the periodic local Møller-Plesset second order perturbation theory (LMP2), implemented in the CRYSCOR program. Multipolar expansion techniques, as well as density fitting, are employed in this code to reduce the number of and to factorize the required electron repulsion integrals; as a consequence of that, the computational cost for the correlation part of the calculations is comparable to that of the Hartree-Fock. Auxiliary calculations performed on molecular dimers are also reported to verify the accuracy of the LMP2 approach and of the basis sets used. Furthermore, the effect of spin-component scaling has been investigated for the two crystals. One intention of the present paper is also to lay out and specify the computational setup, which is generally applicable for accurate CRYSCOR calculations on molecular crystals.

  7. Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

    Science.gov (United States)

    Hübener, H.; Pérez-Osorio, M. A.; Ordejón, P.; Giustino, F.

    2012-09-01

    We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81, 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices of silicon and diamond calculated using our method fall within 1% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ζ's are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.

  8. Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.

    Science.gov (United States)

    Teodoro, Tiago Quevedo; Visscher, Lucas; da Silva, Albérico Borges Ferreira; Haiduke, Roberto Luiz Andrade

    2017-01-06

    The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br .

  9. On the Basis of the Elderly Care Settings%论老年监护设置依据

    Institute of Scientific and Technical Information of China (English)

    刘清生; 黄燕香

    2016-01-01

    老年监护设置不同于未成年人监护设置,设置依据是老年监护设置的前提条件,却为学界所忽视。对监护设置历史的追溯可以发现,监护设置依据自古包括智能和体能两因素,近现代国家民法中也多有体现。不同于未成年人体能和智能增长“从无到有”的过程,老年人因衰老而导致的体能与智能减损是一个“从有到无”的过程,年龄无法成为设置老年监护的直接依据。智能或体能减损致老年人无法“正常化”生活是老年监护设置的合理标准。%The academic research on elderly care is not based on the actual needs of the elderly individuals,which does not really deals with the issue of how to set elderly care. From the historical retrospective,we know that the system of guardianship settings is based on the factors of intelligent mental health and physical condition,stated in the laws of the modern countries. Because of the process of aging caused by physical and mental impairments,age can not be the basis of elderly guardianship basis. The weakening of mental and physical abilities should be the standards for elderly guardianship settings.

  10. Effective field theory in the harmonic-oscillator basis

    CERN Document Server

    Binder, S; Hagen, G; Papenbrock, T; Wendt, K A

    2015-01-01

    We develop interactions from chiral effective field theory (EFT) that are tailored to the harmonic oscillator basis. As a consequence, ultraviolet convergence with respect to the model space is implemented by construction and infrared convergence can be achieved by enlarging the model space for the kinetic energy. We derive useful analytical expressions for an exact and efficient calculation of matrix elements. By fitting to realistic phase shifts and deuteron data we construct an effective interaction from chiral EFT at next-to-leading order. Many-body coupled-cluster calculations of nuclei up to 132Sn exhibit a fast convergence of ground-state energies and radii in feasible model spaces.

  11. Restorative effects of virtual nature settings.

    Science.gov (United States)

    Valtchanov, Deltcho; Barton, Kevin R; Ellard, Colin

    2010-10-01

    Previous research regarding the potential benefits of exposing individuals to surrogate nature (photographs and videos) has found that such immersion results in restorative effects such as increased positive affect, decreased negative affect, and decreased stress. In the current experiment, we examined whether immersion in a virtual computer-generated nature setting could produce restorative effects. Twenty-two participants were equally divided between two conditions, while controlling for gender. In each condition, participants performed a stress-induction task, and were then immersed in virtual reality (VR) for 10 minutes. The control condition featured a slide show in VR, and the nature experimental condition featured an active exploration of a virtual forest. Participants in the nature condition were found to exhibit increased positive affect and decreased stress after immersion in VR when compared to those in the control condition. The results suggest that immersion in virtual nature settings has similar beneficial effects as exposure to surrogate nature. These results also suggest that VR can be used as a tool to study and understand restorative effects.

  12. Localized Basis for Effective Lattice Hamiltonians Lattice Wannier Functions

    CERN Document Server

    Rabe, K M

    1994-01-01

    A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective Hamiltonian acts and construct for it localized basis vectors, which are the analogue of electronic Wannier functions. The results of the symmetry analysis for the perovskite, rocksalt, fluorite and A15 structures and the forms of effective Hamiltonians for the ferroelectric transition in $PbTiO_3$ and $BaTiO_3$, the oxygen-octahedron rotation transition in $SrTiO_3$, the Jahn-Teller instability in $La_{1-x}(Ca,Sr,Ba)_xMnO_3$ and the antiferroelectric transition in $PbZrO_3$ are discussed. For the oxygen- octahedron rotation transition in $SrTiO_3$, this method provides an alternative to the rotational variable approach which is well behaved throughout the Brillouin zone. The parameters appearing in the Wannier basis vectors and in the effective Hamiltonian, given by the corres...

  13. Explicitly correlated Gaussian basis set expansion approach for few-body systems with spin-orbit coupling

    Science.gov (United States)

    Guan, Qingze; Blume, Doerte

    2016-05-01

    The explicit correlated Gaussian (ECG) basis set expansion approach is a variational approach that has been used in various areas, including molecular, nuclear, atomic, and chemical physics. In the world of cold atoms, e.g., the ECG approach has been used to calculate the eigenenergies and eigenstates of few-body systems governed by Efimov physics. Since the first experimental realization of synthesized gauge fields, few-body systems with spin-orbit coupling have attracted a great deal of attention. Here, the ECG approach is customized to few-body systems with both short-range interactions and spin-orbit couplings. Benchmark tests and a performance analysis will be presented. Support by the NSF is gratefully acknowledged.

  14. Many-body basis-set reduction applied to the two-dimensional t-Jz model

    Science.gov (United States)

    Riera, J.; Dagotto, E.

    1993-06-01

    A simple variation of the Lanczos method is discussed. The technique is based on a systematic reduction of the size of the Hilbert space of the model under consideration, and it has many similarities with the basis-set-reduction approach recently introduced by Wenzel and Wilson in the context of quantum chemistry. As an example, the two-dimensional t-Jz model of strongly correlated electrons is studied. Accurate results for the ground-state energy can be obtained on clusters of up to 50 sites, which are unreachable by conventional Lanczos approaches. In particular, the energy of one and two holes is analyzed as a function of Jz/t. In the bulk limit, the numerical results suggest that a finite coupling Jz/t]c~0.18 is necessary to induce ``binding'' of holes in the model.

  15. Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods

    CERN Document Server

    Andrade, Xavier

    2013-01-01

    We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code OCTOPUS, can reach a sustained performance of up to 90 GFlops for a single GPU, representing an important speed-up when compared to the CPU version of the code. Moreover, for some systems our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

  16. Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

    Science.gov (United States)

    Andrade, Xavier; Aspuru-Guzik, Alán

    2013-10-01

    We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code Octopus, can reach a sustained performance of up to 90 GFlops for a single GPU, representing a significant speed-up when compared to the CPU version of the code. Moreover, for some systems, our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

  17. Density functional theory analysis of Raman frequency modes of monoclinic zirconium oxide using Gaussian basis sets and isotopic substitution.

    Science.gov (United States)

    Daramola, Damilola A; Muthuvel, Madhivanan; Botte, Gerardine G

    2010-07-29

    Geometry and vibration properties for monoclinic zirconium oxide were studied using Gaussian basis sets and LDA, GGA, and B3LYP functionals. Bond angles, bond lengths, lattice parameters, and Raman frequencies were calculated and compared to experimental values. Bond angles and lengths were found to agree within experimental standard deviations. The B3LYP gave the best performance of all three functionals with a percent error of 1.35% for the lattice parameters while the average difference between experimental and calculated Raman frequency values was -3 cm(-1). The B3LYP functional was then used to assign the atomic vibrations causing each frequency mode using isotopic substitution of (93.40)Zr for (91.22)Zr and (18.00)O for (16.00)O. This resulted in seven modes assigned to the Zr atom, ten modes to the O atom, and one mode being a mixture of both.

  18. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit

    Science.gov (United States)

    Lee, Hee-Seung; Tuckerman, Mark E.

    2007-04-01

    Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30ps) preceded a 60ps long production run. The temperature drift during the entire 60ps trajectory was found to be minimal. The diffusion coefficient [0.055Å2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

  19. An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

    Science.gov (United States)

    Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

    2008-01-01

    In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

  20. Investigation of the physiological basis of the BOLD effect

    CERN Document Server

    Pears, J A

    2001-01-01

    The work described in this thesis is that undertaken by the carried out in the Magnetic Resonance Centre, School of Physics and Astronomy at the University of Nottingham, between October 1997 and September 2001. This thesis describes work performed with the aim of yielding further understanding of the physiological basis behind the BOLD effect. Chapter 1 introduces techniques for monitoring brain function and describes the physiology behind the BOLD effect. Chapter 2 then describes NMR, imaging and the hardware used in the experiments performed in this thesis. A method of measuring cerebral blood volume changes during a visual activation paradigm with high temporal resolution is described in Chapter 3, and the timecourse compared to that of the BOLD response. The slow return to baseline of CBV is discussed. Chapter 4 shows a method of simultaneously measuring blood oxygenation measurements and blood volume changes. The results are shown to be in agreement with published data. The controversial phenomenon know...

  1. Effective field theory in the harmonic oscillator basis

    Science.gov (United States)

    Binder, S.; Ekström, A.; Hagen, G.; Papenbrock, T.; Wendt, K. A.

    2016-04-01

    We develop interactions from chiral effective field theory (EFT) that are tailored to the harmonic oscillator basis. As a consequence, ultraviolet convergence with respect to the model space is implemented by construction and infrared convergence can be achieved by enlarging the model space for the kinetic energy. In oscillator EFT, matrix elements of EFTs formulated for continuous momenta are evaluated at the discrete momenta that stem from the diagonalization of the kinetic energy in the finite oscillator space. By fitting to realistic phase shifts and deuteron data we construct an effective interaction from chiral EFT at next-to-leading order. Many-body coupled-cluster calculations of nuclei up to 132Sn converge fast for the ground-state energies and radii in feasible model spaces.

  2. Thermodynamics of forming water clusters at various temperatures and pressures by Gaussian-2, Gaussian-3, complete basis set-QB3, and complete basis set-APNO model chemistries; implications for atmospheric chemistry.

    Science.gov (United States)

    Dunn, Meghan E; Pokon, Emma K; Shields, George C

    2004-03-03

    The Gaussian-2, Gaussian-3, complete basis set- (CBS-) QB3, and CBS-APNO methods have been used to calculate Delta H degrees and Delta G degrees values for neutral clusters of water, (H(2)O)(n), where n = 2-6. The structures are similar to those determined from experiment and from previous high-level calculations. The thermodynamic calculations by the G2, G3, and CBS-APNO methods compare well against the estimated MP2(CBS) limit. The cyclic pentamer and hexamer structures release the most heat per hydrogen bond formed of any of the clusters. While the cage and prism forms of the hexamer are the lowest energy structures at very low temperatures, as temperature is increased the cyclic structure is favored. The free energies of cluster formation at different temperatures reveal interesting insights, the most striking being that the cyclic trimer, cyclic tetramer, and cyclic pentamer, like the dimer, should be detectable in the lower troposphere. We predict water dimer concentrations of 9 x 10(14) molecules/cm(3), water trimer concentrations of 2.6 x 10(12) molecules/cm(3), tetramer concentrations of approximately 5.8 x 10(11) molecules/cm(3), and pentamer concentrations of approximately 3.5 x 10(10) molecules/cm(3) in saturated air at 298 K. These results have important implications for understanding the gas-phase chemistry of the lower troposphere.

  3. Wide Effectiveness of a Sine Basis for Quantum-Mechanical Problems in d Dimensions

    Directory of Open Access Journals (Sweden)

    Richard L. Hall

    2013-01-01

    Full Text Available It is shown that the spanning set for L2([0,1] provided by the eigenfunctions {2sin(nπx}n=1∞ of the particle in a box in quantum mechanics provides a very effective variational basis for more general problems. The basis is scaled to [a,b], where a and b are then used as variational parameters. What is perhaps a natural basis for quantum systems confined to a spherical box in Rd turns out to be appropriate also for problems that are softly confined by U-shaped potentials, including those with strong singularities at r=0. Specific examples are discussed in detail, along with some bound N-boson systems.

  4. On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

    DEFF Research Database (Denmark)

    Faber, Rasmus; Buczek, Aneta; Kupka, Teobald;

    2016-01-01

    convergence of the vibrational corrections is not monotonic and that very large basis sets are needed before a reasonable extrapolation to the basis set limit can be performed. Furthermore, our results suggest that coupled cluster methods and a decent basis set are required before the error of the electronic......The method and basis set dependence of zero-point vibrational corrections (ZPVC) to NMR shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree-Fock (HF), second-order Møller-Plesset perturbation theory (MP2......), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn-Sham density functional theory (DFT) with the B3LYP exchange-correlation functional methods in combination with the second order vibrational perturbation theory (VPT2...

  5. Predictions of Optical Excitations in Transition-Metal Complexes with Time Dependent-Density Functional Theory:  Influence of Basis Sets.

    Science.gov (United States)

    Petit, Laurence; Maldivi, Pascale; Adamo, Carlo

    2005-09-01

    The calculation of the absorption spectra of four families of transition-metal complexes (Ni(CO)4, MnO4(-), MF6 (M = Cr, Mo, W) and CpM(CO)2 (M = Rh, Ir)) has been undertaken to unravel the influence of basis sets onto excitation energies, oscillator strengths, and assignments. Three among the most common pseudopotentials, with the corresponding valence basis sets, and two all-electron basis sets have been used for the metal center description in the framework of the time dependent Density Functional Theory (TD-DFT). Our results show that this approach does not particularly depend on the basis set used on the metal atoms. Furthermore, the chosen functional PBE0 provides transitions in good agreement with experiments, and it provides an accuracy of about 0.3 eV, comparable to that of refined post-Hartree-Fock methods.

  6. Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.

    Science.gov (United States)

    Buczek, Aneta; Kupka, Teobald; Broda, Małgorzata A; Żyła, Adriana

    2016-01-01

    In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit are demonstrated for the first time. The performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with two Pople basis sets (6-311++G** and 6-311++G(3df,2pd)), the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, 6) was tested.The BLYP-calculated harmonic frequencies were found to be markedly closer than the B3LYP-calculated harmonic frequencies to the experimentally derived values, while the calculated anharmonic frequencies consistently underestimated the observed wavenumbers. The different basis set families gave very similar estimated values for the CBS parameters. The anharmonic frequencies calculated with B3LYP/aug-pc-3 were consistently significantly higher than those obtained with the pc-3 basis set; applying the aug-pcseg-n basis set family alleviated this problem. Utilization of B3LYP/aug-pcseg-n basis sets instead of B3LYP/aug-cc-pVXZ, which is computationally less expensive, is suggested for medium-sized molecules. Harmonic BLYP/pc-2 calculations produced fairly accurate ethylene frequencies. Graphical Abstract In this study, the performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, and 6) was tested. For the first time, we demonstrated regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit.

  7. Developing effective tumor vaccines:basis,challenges and perspectives

    Institute of Scientific and Technical Information of China (English)

    XU Qingwen; CHEN Weifeng

    2007-01-01

    A remarkable advance in tumor immunology during the last decade is the elucidation of the antigenic basis of tumor recognition and destruction.A variety of tumor antigens have been identified using several strategies including conventional experiments and newly developed bioinformatics.Among these antigens,cancer/testis antigen (CT antigen) is considered to be the most promising target for immunotherapy by vaccination.Successful immunotherapy of tumors requires understanding of the natural relationship between the immune system and tumor in the status of differentiation,invasion and maturation.Continued progress in development of effective cancer vaccines depends on the identification of appropriate target antigens,the establishment of optimal immunization strategies without harmful autoimmune responses and the ability of manipulating tumor microenvironment to circumvent immune suppression and to augment the anti-tumor immune response.

  8. SCHEMA CONGRUITY – A BASIS FOR EVALUATING AMBIENT ADVERTISING EFFECTIVENESS

    Directory of Open Access Journals (Sweden)

    Jurca Maria Alina

    2013-07-01

    Full Text Available The purpose of this paper is to develop a theoretical basis for evaluating ambient advertising in relation to the schema. Ambient advertising, a creative form of out-of-home advertising that conveys direct and contextual messages by using and often altering existing elements of the environment in a way that surprises the target audience, appears to be a solution to the increasing clutter from the media. This study draws on the schema congruity theory to offer a better understanding of how consumers are processing information received from advertisements. Schemas are organized structures of knowledge and expectations that consumers develop in order to categorize the incoming information, and that they access every time they are experiencing a new situation. The schema-based approach is important in understanding consumer behavior because consumers are facing an environment filled with similar brands and products promoted by ads that sound and look alike. According to schema congruity theory information perceived as schema congruent offers a confortable feeling of familiarity and generates limited cognitive processing, whereas schema incongruent information generates surprise and triggers extensive cognitive processing in order to help individual make sense of the unusual situation. Taking into consideration the combination of the different levels of expectancy and relevancy there have been identified three congruency situations: extreme congruity, moderate incongruity and extreme incongruity. Existing research shows that moderate incongruent information offers the best results in recall and recognition and also the highest affect levels compared to extreme congruity and extreme incongruity. Based on evidence from literature this study attempts to position ambient advertising in the moderate incongruity category, thus theoretically proving the assumed effectiveness of this promotional tool. Therefore, this paper is a starting point in bringing the

  9. Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals

    Directory of Open Access Journals (Sweden)

    Claudio Amovilli

    2016-02-01

    Full Text Available In this work, we present a simple decomposition scheme of the Kohn-Sham optimized orbitals which is able to provide a reduced basis set, made of localized polycentric orbitals, specifically designed for Quantum Monte Carlo. The decomposition follows a standard Density functional theory (DFT calculation and is based on atomic connectivity and shell structure. The new orbitals are used to construct a compact correlated wave function of the Slater–Jastrow form which is optimized at the Variational Monte Carlo level and then used as the trial wave function for a final Diffusion Monte Carlo accurate energy calculation. We are able, in this way, to capture the basic information on the real system brought by the Kohn-Sham orbitals and use it for the calculation of the ground state energy within a strictly variational method. Here, we show test calculations performed on some small selected systems to assess the validity of the proposed approach in a molecular fragmentation, in the calculation of a barrier height of a chemical reaction and in the determination of intermolecular potentials. The final Diffusion Monte Carlo energies are in very good agreement with the best literature data within chemical accuracy.

  10. Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions.

    Science.gov (United States)

    Boström, Jonas; Pitoňák, Michal; Aquilante, Francesco; Neogrády, Pavel; Pedersen, Thomas Bondo; Lindh, Roland

    2012-06-12

    We compute noncovalent intermolecular interaction energies for the S22 test set [Phys. Chem. Chem. Phys.2006, 8, 1985-1993] of molecules at the Møller-Plesset and coupled cluster levels of supermolecular theory using density fitting (DF) to approximate all two-electron integrals. The error due to the DF approximation is analyzed for a range of auxiliary basis sets derived from Cholesky decomposition (CD) in conjunction with correlation consistent and atomic natural orbital valence basis sets. A Cholesky decomposition threshold of 10(-4)Eh for full molecular CD and its one-center approximation (1C-CD) generally yields errors below 0.03 kcal/mol, whereas 10(-3)Eh is sufficient to obtain the same level of accuracy or better with the atomic CD (aCD) and atomic compact CD (acCD) auxiliary basis sets. Comparing to commonly used predefined auxiliary basis sets, we find that while the aCD and acCD sets are larger by a factor of 2-4 with triple-ζ AO basis sets, they provide results 1-2 orders of magnitude more accurate.

  11. Electronic structure of crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2}: LCAO calculations with the basis set optimization

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu

    2008-06-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.

  12. Implementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in Solution.

    Science.gov (United States)

    Peverati, Roberto; Baldridge, Kim K

    2009-10-13

    The implementation, optimization, and performance of DFT-D, including the effects of solvation, has been tested on applications of polar processes in solution, where dispersion and hydrogen bonding is known to be involved. Solvent effects are included using our ab initio continuum solvation strategy, COSab, a conductor-like continuum solvation model, modified for ab initio in the quantum chemistry program GAMESS. Structure and properties are investigated across various functionals to evaluate their ability to properly model dispersion and solvation effects. The commonly used S22 set with accurate interaction energies of organic complexes has been used for parametrization studies of dispersion parameters and relevant solvation parameters. Dunning's correlation consistent basis sets, cc-pVnZ (n = D, T), are used in the optimization, together with the Grimme B97-D exchange-correlation functional. Both water (ε = 78.4) and ether (ε = 4.33) environments are considered. Optimized semiempirical dispersion correction parameters and solvent extent radii are proposed for several functionals. We find that special parametrization of the semiempirical dispersion correction when used together in the DFT-D/COSab approach is not necessary. The global performance is quite acceptable in terms of chemical accuracy and suggests that this approach is a reliable as well as economical method for evaluation of solvent effects in systems with dispersive interactions. The resulting theory is applied to a group of push-pull pyrrole systems to illustrate the effects of donor/acceptor and solvation on their conformational and energetic properties.

  13. Hanford Technical Basis for Multiple Dosimetry Effective Dose Methodology

    Energy Technology Data Exchange (ETDEWEB)

    Hill, Robin L.; Rathbone, Bruce A.

    2010-08-01

    The current method at Hanford for dealing with the results from multiple dosimeters worn during non-uniform irradiation is to use a compartmentalization method to calculate the effective dose (E). The method, as documented in the current version of Section 6.9.3 in the 'Hanford External Dosimetry Technical Basis Manual, PNL-MA-842,' is based on the compartmentalization method presented in the 1997 ANSI/HPS N13.41 standard, 'Criteria for Performing Multiple Dosimetry.' With the adoption of the ICRP 60 methodology in the 2007 revision to 10 CFR 835 came changes that have a direct affect on the compartmentalization method described in the 1997 ANSI/HPS N13.41 standard, and, thus, to the method used at Hanford. The ANSI/HPS N13.41 standard committee is in the process of updating the standard, but the changes to the standard have not yet been approved. And, the drafts of the revision of the standard tend to align more with ICRP 60 than with the changes specified in the 2007 revision to 10 CFR 835. Therefore, a revised method for calculating effective dose from non-uniform external irradiation using a compartmental method was developed using the tissue weighting factors and remainder organs specified in 10 CFR 835 (2007).

  14. Molecular Basis for Certain Neuroprotective Effects of Thyroid Hormone

    Directory of Open Access Journals (Sweden)

    Paul eDavis

    2011-10-01

    Full Text Available The pathophysiology of brain damage that is common to ischemia-reperfusion inury and brain trauma includes disordered neuronal and glial cell energetics, intracellular acidosis, calcium toxicity, extracellular excitotoxic glutamate accumulation and dysfunction of the cytoskeleton and endoplasmic reticulum. Thyroid hormone isoforms, 3, 5, 3'-triiodo-L-thyronine (T3 and L-thyroxine (T4, have nongenomic and genomic actions that are relevant to repair of certain features of the pathophysiology of brain damage. Thyroid hormone can nongenomically repair intracullar H+ accumulation by stimulation of the Na+/H+ exchanger and can support desirably low [Ca2+]i.c. by activation of plasma membrane Ca2+-ATPase. Thyroid hormone nongenomically stimulates astrocyte glutamate uptake, an action that protects both glial cells and neurons. The hormone supports the integrity of the cytoskeleton by its effect on actin. Several proteins linked to thyroid hormone action are also neuroprotective. For example, the hormone stimulates expression of the seladin-1 gene whose gene product is anti-apoptotic and is potentially protection in the setting of neurodegeneration. Transthyretin (TTR is a serum transport protein for T4 that is important to blood-brain barrier transfer of the hormone and TTR has also been found to be neuroprotective in the setting of ischemia. Finally, the interesting thyronamine derivatives of T4 have been shown to protect against ischemic brain damage through their ability to induce hypothermia in the intact organism. Thus, thyroid hromone or hormone derivatives have experimental promise as neuroprotective agents.

  15. 42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

    Science.gov (United States)

    2010-10-01

    ... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule...

  16. Relativistic calculations of charge transfer probabilities in U92+ - U91+(1s) collisions using the basis set of cubic Hermite splines

    CERN Document Server

    Maltsev, I A; Tupitsyn, I I; Shabaev, V M; Kozhedub, Y S; Plunien, G; Stoehlker, Th

    2013-01-01

    A new approach for solving the time-dependent two-center Dirac equation is presented. The method is based on using the finite basis set of cubic Hermite splines on a two-dimensional lattice. The Dirac equation is treated in rotating reference frame. The collision of U92+ (as a projectile) and U91+ (as a target) is considered at energy E_lab=6 MeV/u. The charge transfer probabilities are calculated for different values of the impact parameter. The obtained results are compared with the previous calculations [I. I. Tupitsyn et al., Phys. Rev. A 82, 042701 (2010)], where a method based on atomic-like Dirac-Sturm orbitals was employed. This work can provide a new tool for investigation of quantum electrodynamics effects in heavy-ion collisions near the supercritical regime.

  17. Modeling organic aerosols in a megacity: comparison of simple and complex representations of the volatility basis set approach

    Directory of Open Access Journals (Sweden)

    M. Shrivastava

    2011-07-01

    Full Text Available The Weather Research and Forecasting model coupled with chemistry (WRF-Chem is modified to include a volatility basis set (VBS treatment of secondary organic aerosol formation. The VBS approach, coupled with SAPRC-99 gas-phase chemistry mechanism, is used to model gas-particle partitioning and multiple generations of gas-phase oxidation of organic vapors. In addition to the detailed 9-species VBS, a simplified mechanism using 2 volatility species (2-species VBS is developed and tested for similarity to the 9-species VBS in terms of both mass and oxygen-to-carbon ratios of organic aerosols in the atmosphere. WRF-Chem results are evaluated against field measurements of organic aerosols collected during the MILAGRO 2006 campaign in the vicinity of Mexico City. The simplified 2-species mechanism reduces the computational cost by a factor of 2 as compared to 9-species VBS. Both ground site and aircraft measurements suggest that the 9-species and 2-species VBS predictions of total organic aerosol mass as well as individual organic aerosol components including primary, secondary, and biomass burning are comparable in magnitude. In addition, oxygen-to-carbon ratio predictions from both approaches agree within 25 %, providing evidence that the 2-species VBS is well suited to represent the complex evolution of organic aerosols. Model sensitivity to amount of anthropogenic semi-volatile and intermediate volatility (S/IVOC precursor emissions is also examined by doubling the default emissions. Both the emission cases significantly under-predict primary organic aerosols in the city center and along aircraft flight transects. Secondary organic aerosols are predicted reasonably well along flight tracks surrounding the city, but are consistently over-predicted downwind of the city. Also, oxygen-to-carbon ratio predictions are significantly improved compared to prior studies by adding 15 % oxygen mass per generation of oxidation; however, all modeling cases

  18. Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: the case of small Nin (n

    Science.gov (United States)

    López Arvizu, Gregorio; Calaminici, Patrizia

    2007-05-21

    Density functional calculations have been performed for small nickel clusters, Ni(n), Ni(n) (+), and Ni(n)(-) (ntheory approach. Newly developed nickel all-electron basis sets optimized for generalized gradient approximation (GGA) as well as an all-electron basis set optimized for the local density approximation were employed. For both neutral and charged systems, several isomers and different multiplicities were studied in order to determine the lowest energy structures. A vibrational analysis was performed in order to characterize these isomers. Structural parameters, harmonic frequencies, binding energies, ionization potentials, and electron affinities are reported. This work shows that the employed GGA basis sets for the nickel atom are important for the correct prediction of the ground state structures of small nickel clusters and that the structural assignment of these systems can be performed, with a good resolution, over the ionization potential.

  19. Response to "Comment on 'Rethinking first-principles electron transport theories with projection operators: the problems caused by partitioning the basis set'" [J. Chem. Phys. 140, 177103 (2014)].

    Science.gov (United States)

    Reuter, Matthew G; Harrison, Robert J

    2014-05-01

    The thesis of Brandbyge's comment [J. Chem. Phys. 140, 177103 (2014)] is that our operator decoupling condition is immaterial to transport theories, and it appeals to discussions of nonorthogonal basis sets in transport calculations in its arguments. We maintain that the operator condition is to be preferred over the usual matrix conditions and subsequently detail problems in the existing approaches. From this operator perspective, we conclude that nonorthogonal projectors cannot be used and that the projectors must be selected to satisfy the operator decoupling condition. Because these conclusions pertain to operators, the choice of basis set is not germane.

  20. Attentional sets influence perceptual load effects, but not dilution effects.

    Science.gov (United States)

    Benoni, Hanna; Zivony, Alon; Tsal, Yehoshua

    2014-01-01

    Perceptual load theory [Lavie, N. (1995). Perceptual load as a necessary condition for selective attention. Journal of Experimental Psychology: Human Perception and Performance, 21, 451-468.; Lavie, N., & Tsal, Y. (1994) Perceptual load as a major determinant of the locus of selection in visual attention. Perception & Psychophysics, 56, 183-197.] proposes that interference from distractors can only be avoided in situations of high perceptual load. This theory has been supported by blocked design manipulations separating low load (when the target appears alone) and high load (when the target is embedded among neutral letters). Tsal and Benoni [(2010a). Diluting the burden of load: Perceptual load effects are simply dilution effects. Journal of Experimental Psychology: Human Perception and Performance, 36, 1645-1656.; Benoni, H., & Tsal, Y. (2010). Where have we gone wrong? Perceptual load does not affect selective attention. Vision Research, 50, 1292-1298.] have recently shown that these manipulations confound perceptual load with "dilution" (the mere presence of additional heterogeneous items in high-load situations). Theeuwes, Kramer, and Belopolsky [(2004). Attentional set interacts with perceptual load in visual search. Psychonomic Bulletin & Review, 11, 697-702.] independently questioned load theory by suggesting that attentional sets might also affect distractor interference. When high load and low load were intermixed, and participants could not prepare for the presentation that followed, both the low-load and high-load trials showed distractor interference. This result may also challenge the dilution account, which proposes a stimulus-driven mechanism. In the current study, we presented subjects with both fixed and mixed blocks, including a mix of dilution trials with low-load trials and with high-load trials. We thus separated the effect of dilution from load and tested the influence of attentional sets on each component. The results revealed that whereas

  1. A study of H+H2 and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with plane wave and Gaussian basis sets.

    Science.gov (United States)

    Al-Saidi, W A; Krakauer, Henry; Zhang, Shiwei

    2007-05-21

    The authors present phaseless auxiliary-field (AF) quantum Monte Carlo (QMC) calculations of the ground states of some hydrogen-bonded systems. These systems were selected to test and benchmark different aspects of the new phaseless AF QMC method. They include the transition state of H+H(2) near the equilibrium geometry and in the van der Walls limit, as well as the H(2)O, OH, and H(2)O(2) molecules. Most of these systems present significant challenges for traditional independent-particle electronic structure approaches, and many also have exact results available. The phaseless AF QMC method is used either with a plane wave basis with pseudopotentials or with all-electron Gaussian basis sets. For some systems, calculations are done with both to compare and characterize the performance of AF QMC under different basis sets and different Hubbard-Stratonovich decompositions. Excellent results are obtained using as input single Slater determinant wave functions taken from independent-particle calculations. Comparisons of the Gaussian based AF QMC results with exact full configuration interaction show that the errors from controlling the phase problem with the phaseless approximation are small. At the large basis-size limit, the AF QMC results using both types of basis sets are in good agreement with each other and with experimental values.

  2. Hartree-Fock-Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n-STOs

    Institute of Scientific and Technical Information of China (English)

    G(U)M(U)(S), Sedat; (O)ZDO(G)AN, Telhat

    2004-01-01

    Hartree-Fock-Roothaan (HFR) calculations for ground states of some atoms, i.e. He, Be, Ne, Ar, and Kr have been performed using minimal basis sets of Slater type orbitals (STOs) with integer and noninteger principal quantum numbers (integer n-STOs and noninteger n-STOs). The obtained total energies for these atoms using minimal basis sets of integer n-STOs are in good agreement with those in the previous literature. On the other hand, for the case of minimal basis sets of noninteger n-STOs, although the calculated total energies of these atoms agree well with the results in literature, some striking results have been obtained for atoms Ar and Kr. Our computational results for the energies of atoms Ar and Kr are slightly better than those in literature, by amount of 0.00222 and 0.000054 a.u., respectively. The improvement in the energies of atoms Ar and Kr may result from the efficient calculations of one-center two-electron integrals over noninteger n-STOs. For some atomic ions in their ground state,HFR calculations have been carried out using minimal basis sets of noninteger n-STOs. The obtained total energies for these atomic ions are substantially lower than those available in literature.

  3. Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors 1. Influence of Basis Set on the Calculation of 31P Chemical Shifts

    Energy Technology Data Exchange (ETDEWEB)

    Alam, T.M.

    1998-09-01

    The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shitl and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock @IF) level. The addition of d polarization function on the phosphorous nucIei was found to have a major impact of the calculated chemical shi~ but diminished with increasing number of polarization fimctions. At least 2 d polarization fimctions are required for accurate calculations of the isotropic phosphorous chemical shift. The introduction of density fictional theory (DFT) techniques through tie use of hybrid B3LYP methods for the calculation of the phosphorous chemical shift tensor resulted in a poorer estimation of the NMR values, even though DFT techniques result in improved energy and force constant calculations. The convergence of the W parametem with increasing basis set complexity was also observed for the DFT calculations, but produced results with consistent large deviations from experiment. The use of a HF 6-31 l++G(242p) basis set represents a good compromise between accuracy of the simulation and the complexity of the calculation for future ab initio calculations of 31P NMR parameters in larger complexes.

  4. Comment on "Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set" [J. Chem. Phys. 139, 114104 (2013)

    DEFF Research Database (Denmark)

    Brandbyge, Mads

    2014-01-01

    In a recent paper Reuter and Harrison [J. Chem. Phys.139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current...

  5. Team effectiveness in complex settings : A framework

    NARCIS (Netherlands)

    Essens, P.J.M.D.; Vogelaar, A.L.W.; Mylle, J.J.C.; Blendell, C.; Paris, C.; Halpin, S.M.; Baranski, J.V.

    2009-01-01

    This chapter is based on a North Atlantic Trade Organization (NATO) study (NATO/RTO/HFM Task Group 023 on Team Effectiveness) and report (HFM-087 TP/59) written by the authors (published by NATO RTO, April, 2005)

  6. Frequentist limit setting in effective field theories

    CERN Document Server

    Gregersen, Kristian Damlund

    2015-01-01

    The original frequentist approach for computing confidence intervals involves the construction of the confidence belt which provides a mapping between the true value of the parameter and its maximum likelihood estimator. Alternative methods based on the frequentist idea exist, including the delta likelihood method, the $CL_s$ method and a method here referred to as the $p$-value method, which have all been commonly used in high energy experiments. The purpose of this article is to draw attention to a series of potential problems when applying these alternative methods to the important case where the predicted signal depends quadratically on the parameter of interest, a situation which is common in high energy physics as it covers scenarios encountered in effective theories. These include anomalous Higgs couplings and anomalous trilinear and quartic gauge couplings. It is found that the alternative methods, contrary to the original method using the confidence belt, in general do not manage to correctly describ...

  7. Goal setting: an integral component of effective diabetes care.

    Science.gov (United States)

    Miller, Carla K; Bauman, Jennifer

    2014-08-01

    Goal setting is a widely used behavior change tool in diabetes education and training. Prior research found specific relatively difficult but attainable goals set within a specific timeframe improved performance in sports and at the workplace. However, the impact of goal setting in diabetes self-care has not received extensive attention. This review examined the mechanisms underlying behavioral change according to goal setting theory and evaluated the impact of goal setting in diabetes intervention studies. Eight studies were identified, which incorporated goal setting as the primary strategy to promote behavioral change in individual, group-based, and primary care settings among patients with type 2 diabetes. Improvements in diabetes-related self-efficacy, dietary intake, physical activity, and A1c were observed in some but not all studies. More systematic research is needed to determine the conditions and behaviors for which goal setting is most effective. Initial recommendations for using goal setting in diabetes patient encounters are offered.

  8. Reassessing the Basis of the Production Effect in Memory

    Science.gov (United States)

    Bodner, Glen E.; Taikh, Alexander

    2012-01-01

    The production effect refers to a memory advantage for items studied aloud over items studied silently. Ozubko and MacLeod (2010) used a list-discrimination task to support a distinctiveness account of the production effect over a strength account. We report new findings in this task--including negative production effects--that better fit with an…

  9. Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

    Science.gov (United States)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge

    2015-07-01

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  10. Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  11. The Perceptual Basis of the Modality Effect in Multimedia Learning

    Science.gov (United States)

    Rummer, Ralf; Schweppe, Judith; Furstenberg, Anne; Scheiter, Katharina; Zindler, Antje

    2011-01-01

    Various studies have demonstrated an advantage of auditory over visual text modality when learning with texts and pictures. To explain this modality effect, two complementary assumptions are proposed by cognitive theories of multimedia learning: first, the visuospatial load hypothesis, which explains the modality effect in terms of visuospatial…

  12. Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.

    Science.gov (United States)

    Sure, Rebecca; Brandenburg, Jan Gerit; Grimme, Stefan

    2016-04-01

    In quantum chemical computations the combination of Hartree-Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double-zeta quality is still widely used, for example, in the popular B3LYP/6-31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean-field methods.

  13. The Effects of Goal Setting on Rugby Performance

    Science.gov (United States)

    Mellalieu, Stephen D.; Hanton, Sheldon; O'Brien, Michael

    2006-01-01

    Goal-setting effects on selected performance behaviors of 5 collegiate rugby players were assessed over an entire competitive season using self-generated targets and goal-attainment scaling. Results suggest that goal setting was effective for enhancing task-specific on-field behavior in rugby union. (Contains 1 figure.)

  14. The Effects of Goal Setting on Rugby Performance

    OpenAIRE

    Stephen D. Mellalieu; Hanton, Sheldon; O'Brien, Michael

    2006-01-01

    Goal-setting effects on selected performance behaviors of 5 collegiate rugby players were assessed over an entire competitive season using self-generated targets and goal-attainment scaling. Results suggest that goal setting was effective for enhancing task-specific on-field behavior in rugby union.

  15. Modified Motor Vehicles Travel Speed Models on the Basis of Curb Parking Setting under Mixed Traffic Flow

    Directory of Open Access Journals (Sweden)

    Zhenyu Mei

    2012-01-01

    Full Text Available The ongoing controversy about in what condition should we set the curb parking has few definitive answers because comprehensive research in this area has been lacking. Our goal is to present a set of heuristic urban street speed functions under mixed traffic flow by taking into account impacts of curb parking. Two impacts have been defined to classify and quantify the phenomena of motor vehicles' speed dynamics in terms of curb parking. The first impact is called Space impact, which is caused by the curb parking types. The other one is the Time impact, which results from the driver maneuvering in or out of parking space. In this paper, based on the empirical data collected from six typical urban streets in Nanjing, China, two models have been proposed to describe these phenomena for one-way traffic and two-way traffic, respectively. An intensive experiment has been conducted in order to calibrate and validate these proposed models, by taking into account the complexity of the model parameters. We also provide guidelines in terms of how to cluster and calculate those models' parameters. Results from these models demonstrated promising performance of modeling motor vehicles' speed for mixed traffic flow under the influence of curb parking.

  16. Biophysical basis of low-power-laser effects

    Science.gov (United States)

    Karu, Tiina I.

    1996-06-01

    Biological responses of cells to visible and near IR (laser) radiation occur due to physical and/or chemical changes in photoacceptor molecules, components of respiratory chains (cyt a/a3 in mitochondria). As a result of the photoexcitation of electronic states, the following physical and/or chemical changes can occur: alteration of redox properties and acceleration of electron transfer, changes in biochemical activity due to local transient heating of chromophores, one-electron auto-oxidation and O2- production, and photodynamic action and 1O2 production. Different reaction channels can be activated to achieve the photobiological macroeffect. The primary physical and/or chemical changes induced by light in photoacceptor molecules are followed by a cascade of biochemical reactions in the cell that do not need further light activation and occur in the dark (photosignal transduction and amplification chains). These actions are connected with changes in cellular homeostasis parameters. The crucial step here is thought to be an alteration of the cellular redox state: a shift towards oxidation is associated with stimulation of cellular vitality, and a shift towards reduction is linked to inhibition. Cells with a lower than normal pH, where the redox state is shifted in the reduced direction, are considered to be more sensitive to the stimulative action of light than those with the respective parameters being optimal or near optimal. This circumstance explains the possible variations in observed magnitudes of low-power laser effects. Light action on the redox state of a cell via the respiratory chain also explains the diversity of low-power laser effects. Beside explaining many controversies in the field of low-power laser effects (i.e., the diversity of effects, the variable magnitude or absence of effects in certain studies), the proposed redox-regulation mechanism may be a fundamental explanation for some clinical effects of irradiation, for example the positive

  17. Recent neurochemical basis of inert gas narcosis and pressure effects.

    Science.gov (United States)

    Rostain, J C; Balon, N

    2006-01-01

    Compressed air or a nitrogen-oxygen mixture produces from 0.3 MPa nitrogen narcosis. The traditional view was that anaesthesia or narcosis occurs when the volume of a hydrophobic site is caused to expand beyond a critical amount by the absorption of molecules of a narcotic gas. The observation of the pressure reversal effect on general anaesthesia has for a long time supported the lipid theory. However, recently, protein theories are in increasing consideration since results have been interpreted as evidence for a direct anaesthetic-protein interaction. The question is to know whether inert gases act by binding processes on proteins of neurotransmitter receptors. Compression with breathing mixtures where nitrogen is replaced by helium which has a low narcotic potency induces from 1 MPa, the high pressure nervous syndrome which is related to neurochemical disturbances including changes of the amino-acid and monoamine neurotransmissions. The use of narcotic gas (nitrogen or hydrogen) added to a helium-oxygen mixture, reduced some symptoms of the HPNS but also had some effects due to an additional effect of the narcotic potency of the gas. The researches performed at the level of basal ganglia of the rat brain and particularly the nigro-striatal pathway involved in the control of the motor, locomotor and cognitive functions, disrupted by narcosis or pressure, have indicated that GABAergic neurotransmission is implicated via GABAa receptors.

  18. Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model.

    Science.gov (United States)

    Legler, C R; Brown, N R; Dunbar, R A; Harness, M D; Nguyen, K; Oyewole, O; Collier, W B

    2015-06-15

    The Scaled Quantum Mechanical (SQM) method of scaling calculated force constants to predict theoretically calculated vibrational frequencies is expanded to include a broad array of polarized and augmented basis sets based on the split valence 6-31G and 6-311G basis sets with the B3LYP density functional. Pulay's original choice of a single polarized 6-31G(d) basis coupled with a B3LYP functional remains the most computationally economical choice for scaled frequency calculations. But it can be improved upon with additional polarization functions and added diffuse functions for complex molecular systems. The new scale factors for the B3LYP density functional and the 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p), 6-311G++(d,p), 6-311G(2d,p), 6-311G++(2d,p), 6-311G++(df,p) basis sets are shown. The double d polarized models did not perform as well and the source of the decreased accuracy was investigated. An alternate system of generating internal coordinates that uses the out-of plane wagging coordinate whenever it is possible; makes vibrational assignments via potential energy distributions more meaningful. Automated software to produce SQM scaled vibrational calculations from different molecular orbital packages is presented.

  19. Cholinergic basis of memory improving effect of Ocimum tenuiflorum linn

    Directory of Open Access Journals (Sweden)

    Joshi H

    2006-01-01

    Full Text Available Dementia is one of the age-related mental problems and a characteristic symptom of Alzheimer′s disease. Nootropic agents are used in situations where there is organic disorder in learning abilities. The present work was undertaken to assess the potential of Ocimum tenuiflorum Linn. as a nootropic and anticholinesterase agent in mice. Ethanol extract of dried whole plant of O. tenuiflorum Linn. ameliorated the amnesic effect of scopolamine (0.4 mg/kg and aging-induced memory deficits in mice. Passive avoidance paradigm served as the exteroceptive behavioural model. O. tenuiflorum extract increased step-down latency and acetyl cholinesterase inhibition significantly. Hence, O. tenuiflorum can be employed in the treatment of cognitive disorders such as dementia and Alzheimer′s disease.

  20. Greenhouse Effect Detection Experiment (GEDEX). Selected data sets

    Science.gov (United States)

    Olsen, Lola M.; Warnock, Archibald, III

    1992-01-01

    This CD-ROM contains selected data sets compiled by the participants of the Greenhouse Effect Detection Experiment (GEDEX) workshop on atmospheric temperature. The data sets include surface, upper air, and/or satellite-derived measurements of temperature, solar irradiance, clouds, greenhouse gases, fluxes, albedo, aerosols, ozone, and water vapor, along with Southern Oscillation Indices and Quasi-Biennial Oscillation statistics.

  1. EFFECTIVE STIMULATION WORKERS – BASIS OF ECONOMIC GROWTH COMPANIES

    Directory of Open Access Journals (Sweden)

    V. G. Drobyshev

    2014-01-01

    Full Text Available Summary. At the present stage of development of domestic agricultural production is a key strategic direction of the innovative development of the industry. Tasked by the government to effectively modernize the economy reflect the latest scientific and technological progress, innovation, positive perception of new ideas and breakthrough technologies. In this regard, the decisive role played by the information network , computer systems, high production technology and intellectual resources of society, innovative organization of various spheres of human activity , as well as a new level of relations to knowledge. The main driving force of innovation development of agro-industrial production in Russia at the present stage is the human potential to carry out the restructuring of the agricultural sector with the latest achievements of scientific and technical progress. Famous slogan - "cadres decide everything" under the innovation paradigm of reforming the economy is of particular relevance. One of the important reasons for the low level of innovative development of agricultural production is the lack of motivation of creative work in the agricultural workers business organizations. For the development of advanced technologies for improving the quality and reducing the material cost per unit of cash - produ Dima products they do not receive adequate material compensation. This is largely inhibits the activity of employees in the development of advanced low-cost and resource-saving technologies in agricultural production. We propose an original model for innovative employee incentiveing activity and a real contribution to improving the efficiency of the enterprise. To take into account the personal contribution of the employee in additional economic benefit through innovative component and determining bonuses, proposed to use the "coefficient of innovation activity employee" (CIAE. The value of this coefficient is defined as the ratio of profits

  2. Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets.

    Science.gov (United States)

    Kashinski, D O; Chase, G M; Nelson, R G; Di Nallo, O E; Scales, A N; VanderLey, D L; Byrd, E F C

    2017-03-23

    We propose new approximate global multiplicative scaling factors for the DFT calculation of ground state harmonic vibrational frequencies using functionals from the TPSS, M06, and M11 functional families with standard correlation consistent cc-pVxZ and aug-cc-pVxZ (x = D, T, and Q), 6-311G split valence family, Sadlej and Sapporo polarized triple-ζ basis sets. Results for B3LYP, CAM-B3LYP, B3PW91, PBE, and PBE0 functionals with these basis sets are also reported. A total of 99 harmonic frequencies were calculated for 26 gas-phase organic and nonorganic molecules typically found in detonated solid propellant residue. Our proposed approximate multiplicative scaling factors are determined using a least-squares approach comparing the computed harmonic frequencies to experimental counterparts well established in the scientific literature. A comparison of our work to previously published global scaling factors is made to verify method reliability and the applicability of our molecular test set.

  3. Limited Effects of Set Shifting Training in Healthy Older Adults

    Science.gov (United States)

    Grönholm-Nyman, Petra; Soveri, Anna; Rinne, Juha O.; Ek, Emilia; Nyholm, Alexandra; Stigsdotter Neely, Anna; Laine, Matti

    2017-01-01

    Our ability to flexibly shift between tasks or task sets declines in older age. As this decline may have adverse effects on everyday life of elderly people, it is of interest to study whether set shifting ability can be trained, and if training effects generalize to other cognitive tasks. Here, we report a randomized controlled trial where healthy older adults trained set shifting with three different set shifting tasks. The training group (n = 17) performed adaptive set shifting training for 5 weeks with three training sessions a week (45 min/session), while the active control group (n = 16) played three different computer games for the same period. Both groups underwent extensive pre- and post-testing and a 1-year follow-up. Compared to the controls, the training group showed significant improvements on the trained tasks. Evidence for near transfer in the training group was very limited, as it was seen only on overall accuracy on an untrained computerized set shifting task. No far transfer to other cognitive functions was observed. One year later, the training group was still better on the trained tasks but the single near transfer effect had vanished. The results suggest that computerized set shifting training in the elderly shows long-lasting effects on the trained tasks but very little benefit in terms of generalization.

  4. The calculation of active Raman modes of -quartz crystal via density functional theory based on B3LYP Hamiltonian in 6–311+G(2d) basis set

    Indian Academy of Sciences (India)

    M Talebian; E Talebian; A Abdi

    2012-05-01

    We obtained an approximation of the force field of -quartz crystal using a new idea of applying density functional theory [J Purton, R Jones, C R A Catlow and M Leslie, Phys. Chem. Minerals 19, 392 (1993)]. Our calculations were based on B3LYP Hamiltonian [A N Lazarev and A P Mirgorodsky, Phys. Chem. Minerals 18, 231 (1991)] in 6−311+G(2d) basis set for H16Si7O6 cluster and included a unit cell of the lattice. The advantage of our method is the increase in the speed of calculations and the better adaption of simulation results with the experimental data.

  5. A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

    CERN Document Server

    Rangel, Tonatiuh; Genovese, Luigi; Torrent, Marc

    2016-01-01

    We present a Projector Augmented-Wave~(PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order-N simulations within a PAW method.

  6. An Improved Evolvable Oscillator and Basis Function Set for Control of an Insect-Scale Flapping-Wing Micro Air Vehicle

    Institute of Scientific and Technical Information of China (English)

    John C.Gallagher; Michael W.Oppenheimer

    2012-01-01

    This paper introduces an improved evolvable and adaptive hardware oscillator design capable of supporting adaptation intended to restore control precision in damaged or imperfectly manufactured insect-scale flapping-wing micro air vehicles.It will also present preliminary experimental results demonstrating that previously used basis function sets may have been too large and that significantly improved learning times may be achieved by judiciously culling the oscillator search space.The paper will conclude with a discussion of the application of this adaptive,evolvable oscillator to full vehicle control as well as the consideration of longer term goals and requirements.

  7. A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

    Science.gov (United States)

    Rangel, T.; Caliste, D.; Genovese, L.; Torrent, M.

    2016-11-01

    We present a Projector Augmented-Wave (PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order- N simulations within a PAW method.

  8. Gas-phase and Ar-matrix SQM scaling factors for various DFT functionals with basis sets including polarization and diffuse functions.

    Science.gov (United States)

    Fábri, Csaba; Szidarovszky, Tamás; Magyarfalvi, Gábor; Tarczay, György

    2011-05-12

    Scaling factors for Pulay's scaled quantum mechanical (SQM) scheme have been determined for four different widely used DFT functionals (PBE, B3LYP, B3PW91, and M06-2X) and for two basis sets (6-31++G** and aug-cc-pVTZ) by fitting computed results to 347 fundamental experimental vibrational frequencies of 33 molecules. Measurements in the gas phase and in solid argon matrices were used independently in the fitting procedure in order to provide a simple method of estimating matrix shifts. The accuracy of the new scaling factors is demonstrated on test molecules including hydrogen-bonded systems and molecules containing chlorine and sulfur atoms.

  9. Priority Setting, Cost-Effectiveness, and the Affordable Care Act.

    Science.gov (United States)

    Persad, Govind

    2015-01-01

    The Affordable Care Act (ACA) may be the most important health law statute in American history, yet much of the most prominent legal scholarship examining it has focused on the merits of the court challenges it has faced rather than delving into the details of its priority-setting provisions. In addition to providing an overview of the ACA's provisions concerning priority setting and their developing interpretations, this Article attempts to defend three substantive propositions. First, I argue that the ACA is neither uniformly hostile nor uniformly friendly to efforts to set priorities in ways that promote cost and quality. Second, I argue that the ACA does not take a single, unified approach to priority setting; rather, its guidance varies depending on the aspect of the healthcare system at issue (Patient Centered Outcomes Research Institute, Medicare, essential health benefits) and the factors being excluded from priority setting (age, disability, life expectancy). Third, I argue that cost-effectiveness can be achieved within the ACA's constraints, but that doing so will require adopting new approaches to cost-effectiveness and priority setting. By limiting the use of standard cost-effectiveness analysis, the ACA makes the need for workable rivals to cost-effectiveness analysis a pressing practical concern rather than a mere theoretical worry.

  10. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

    Science.gov (United States)

    Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

    2013-10-08

    Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets.

  11. Sea ice in the Baltic Sea - revisiting BASIS ice, a~historical data set covering the period 1960/1961-1978/1979

    Science.gov (United States)

    Löptien, U.; Dietze, H.

    2014-06-01

    The Baltic Sea is a seasonally ice-covered, marginal sea, situated in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised 1981 in a joint project of the Finnish Institute of Marine Research (today Finish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website www.baltic-ocean.org hosts the post-prossed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science PANGEA (doi:10.1594/PANGEA.832353).

  12. Sea ice in the Baltic Sea - revisiting BASIS ice, a historical data set covering the period 1960/1961-1978/1979

    Science.gov (United States)

    Löptien, U.; Dietze, H.

    2014-12-01

    The Baltic Sea is a seasonally ice-covered, marginal sea in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961 to 1978/1979. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised in 1981 in a joint project of the Finnish Institute of Marine Research (today the Finnish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website http://www.baltic-ocean.org hosts the post-processed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science, PANGAEA (doi:10.1594/PANGAEA.832353).

  13. Defining Effectiveness Using Finite Sets A Study on Computability

    DEFF Research Database (Denmark)

    Macedo, Hugo Daniel dos Santos; Haeusler, Edward H.; Garcia, Alex

    2016-01-01

    This paper studies effectiveness in the domain of computability. In the context of model-theoretical approaches to effectiveness, where a function is considered effective if there is a model containing a representation of such function, our definition relies on a model provided by functions between...... finite sets and uses category theory as its mathematical foundations. The model relies on the fact that every function between finite sets is computable, and that the finite composition of such functions is also computable. Our approach is an alternative to the traditional model-theoretical based works...... which rely on (ZFC) set theory as a mathematical foundation, and our approach is also novel when compared to the already existing works using category theory to approach computability results. Moreover, we show how to encode Turing machine computations in the model, thus concluding the model expresses...

  14. Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

    Indian Academy of Sciences (India)

    Miquel Torrent-Sucarrat; Miquel Duran; Josep M Luis; Miquel Solà

    2005-09-01

    In earlier work, the present authors have shown that hardness profiles are less dependent on the level of calculation than energy profiles for potential energy surfaces (PESs) having pathological behaviors. At variance with energy profiles, hardness profiles always show the correct number of stationary points. This characteristic has been used to indicate the existence of spurious stationary points on the PESs. In the present work, we apply this methodology to the hydrogen fluoride dimer, a classical difficult case for the density functional theory methods.

  15. Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: Comparison of the methods of Helgaker et al. and Feller

    Science.gov (United States)

    Tsuzuki, Seiji; Honda, Kazumasa; Uchimaru, Tadafumi; Mikami, Masuhiro

    2006-03-01

    The MP2 (the second-order Møller-Plesset calculation) and CCSD(T) (coupled cluster calculation with single and double substitutions with noniterative triple excitations) interaction energies of all-trans n-alkane dimers were calculated using Dunning's [J. Chem. Phys. 90, 1007 (1989)] correlation consistent basis sets. The estimated MP2 interaction energies of methane, ethane, and propane dimers at the basis set limit [EMP2(limit)] by the method of Helgaker et al. [J. Chem. Phys. 106, 9639 (1997)] from the MP2/aug-cc-pVXZ (X =D and T) level interaction energies are very close to those estimated from the MP2/aug-cc-pVXZ (X =T and Q) level interaction energies. The estimated EMP2(limit) values of n-butane to n-heptane dimers from the MP2/cc-pVXZ (X =D and T) level interaction energies are very close to those from the MP2/aug-cc-pVXZ (X =D and T) ones. The EMP2(limit) values estimated by Feller's [J. Chem. Phys. 96, 6104 (1992)] method from the MP2/cc-pVXZ (X =D, T, and Q) level interaction energies are close to those estimated by the method of Helgaker et al. from the MP2/cc-pVXZ (X =T and Q) ones. The estimated EMP2(limit) values by the method of Helgaker et al. using the aug-cc-pVXZ (X =D and T) are close to these values. The estimated EMP2(limit) of the methane, ethane, propane, n-butane, n-pentane, n-hexane, n-heptane, n-octane, n-nonane, and n-decane dimers by the method of Helgaker et al. are -0.48, -1.35, -2.08, -2.97, -3.92, -4.91, -5.96, -6.68, -7.75, and -8.75kcal /mol, respectively. Effects of electron correlation beyond MP2 are not large. The estimated CCSD(T) interaction energies of the methane, ethane, propane, and n-butane dimers at the basis set limit by the method of Helgaker et al. (-0.41, -1.22, -1.87, and -2.74kcal/mol, respectively) from the CCSD(T )/cc-pVXZ (X =D and T) level interaction energies are close to the EMP2(limit) obtained using the same basis sets. The estimated EMP2(limit) values of the ten dimers were fitted to the form m0+m1X (X

  16. Microstructure Modeling in Integrated Computational Materials Engineering (ICME) Settings: Can HDF5 Provide the Basis for an Emerging Standard for Describing Microstructures?

    Science.gov (United States)

    Schmitz, G. J.

    2016-01-01

    The importance of microstructure simulation in integrated computational materials engineering settings in relation to the added value provided for macroscopic process simulation, as well as the contribution this kind of simulation can make in predicting material properties, are discussed. The roles of microstructure simulation in integrating scales ranging from component/process scales down to atomistic scales, and also in integrating experimental and virtual worlds, are highlighted. The hierarchical data format (HDF5) as a basis for enhancing the interoperability of the heterogeneous range of simulation tools and experimental datasets in the area of computational materials engineering is discussed. Several ongoing developments indicate that HDF5 might evolve into a de facto standard for digital microstructure representation of all length scales.

  17. Portability of Teacher Effectiveness across School Settings. Working Paper 77

    Science.gov (United States)

    Xu, Zeyu; Ozek, Umut; Corritore, Matthew

    2012-01-01

    Redistributing highly effective teachers from low- to high-need schools is an education policy tool that is at the center of several major current policy initiatives. The underlying assumption is that teacher productivity is portable across different schools settings. Using elementary and secondary school data from North Carolina and Florida, this…

  18. Worked Example Effects in Individual and Group Work Settings

    Science.gov (United States)

    Retnowati, Endah; Ayres, Paul; Sweller, John

    2010-01-01

    This study compared the effects of worked example and problem-solving approaches in individual or group work settings on learning to solve geometry problems. One hundred and one seventh graders from Indonesia were randomly allocated to four experimental groups using a 2 (problem-solving vs. worked examples) x 2 (individual vs. group study) design.…

  19. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets

    Science.gov (United States)

    Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia

    2008-12-01

    A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.

  20. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.

    Science.gov (United States)

    Thorvaldsen, Andreas J; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia

    2008-12-07

    A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.

  1. Pleiotropic Effects of Statins in the Perioperative Setting

    Science.gov (United States)

    Galyfos, George; Sianou, Argyri; Filis, Konstantinos

    2017-01-01

    Statins belong to a specific group of drugs that have been described for their ability to control hyperlipidemia as well as for other pleiotropic effects such as improving vascular endothelial function, inhibition of oxidative stress pathways, and anti-inflammatory actions. Accumulating clinical evidence strongly suggests that statins also have a beneficial effect on perioperative morbidity and mortality. Therefore, this review aims to present all recent and pooled data on statin treatment in the perioperative setting as well as to highlight considerations regarding their indications and therapeutic application. PMID:28074822

  2. Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions.

    Science.gov (United States)

    Goldfeld, Dahlia A; Bochevarov, Arteum D; Friesner, Richard A

    2008-12-07

    This paper is a logical continuation of the 22 parameter, localized orbital correction (LOC) methodology that we developed in previous papers [R. A. Friesner et al., J. Chem. Phys. 125, 124107 (2006); E. H. Knoll and R. A. Friesner, J. Phys. Chem. B 110, 18787 (2006).] This methodology allows one to redress systematic density functional theory (DFT) errors, rooted in DFT's inherent inability to accurately describe nondynamical correlation. Variants of the LOC scheme, in conjunction with B3LYP (denoted as B3LYP-LOC), were previously applied to enthalpies of formation, ionization potentials, and electron affinities and showed impressive reduction in the errors. In this paper, we demonstrate for the first time that the B3LYP-LOC scheme is robust across different basis sets [6-31G( *), 6-311++G(3df,3pd), cc-pVTZ, and aug-cc-pVTZ] and reaction types (atomization reactions and molecular reactions). For example, for a test set of 70 molecular reactions, the LOC scheme reduces their mean unsigned error from 4.7 kcal/mol [obtained with B3LYP/6-311++G(3df,3pd)] to 0.8 kcal/mol. We also verified whether the LOC methodology would be equally successful if applied to the promising M05-2X functional. We conclude that although M05-2X produces better reaction enthalpies than B3LYP, the LOC scheme does not combine nearly as successfully with M05-2X than with B3LYP. A brief analysis of another functional, M06-2X, reveals that it is more accurate than M05-2X but its combination with LOC still cannot compete in accuracy with B3LYP-LOC. Indeed, B3LYP-LOC remains the best method of computing reaction enthalpies.

  3. Dynamical properties of non-ideal plasma on the basis of effective potentials

    Energy Technology Data Exchange (ETDEWEB)

    Ramazanov, T. S.; Kodanova, S. K.; Moldabekov, Zh. A.; Issanova, M. K. [IETP, Al-Farabi Kazakh National University, 71 Al-Farabi str., Almaty 050040 (Kazakhstan)

    2013-11-15

    In this work, stopping power has been calculated on the basis of the Coulomb logarithm using the effective potentials. Calculations of the Coulomb logarithm and stopping power for different interaction potentials and degrees of ionization are compared. The comparison with the data of other theoretical and experimental works was carried out.

  4. Genetic basis and detection of unintended effects in genetically modified crop plants

    NARCIS (Netherlands)

    Ladics, G.S.; Bartholomaeus, A.; Bregitzer, P.; Doerrer, N.G.; Gray, A.; Holzhauzer, T.; Jordan, M.; Keese, P.; Kok, E.J.; Macdonald, P.; Parrott, W.; Privalle, L.; Raybould, A.; Rhee, S.Y.; Rice, E.; Romeis, J.; Vaughn, J.; Wal, J.M.; Glenn, K.

    2015-01-01

    In January 2014, an international meeting sponsored by the International Life Sciences Institute/Health and Environmental Sciences Institute and the Canadian Food Inspection Agency titled “Genetic Basis of Unintended Effects in Modified Plants” was held in Ottawa, Canada, bringing together over 75 s

  5. Spokesperson Fame and Vividness Effects in the Context of Issue-Relevant Thinking: The Moderating Role of Competitive Setting.

    OpenAIRE

    Heath, Timothy B; McCarthy, Michael S; Mothersbaugh, David L

    1994-01-01

    Primarily on the basis of research from noncompetitive settings, it is generally believed that nonsubstantive advertising features are ineffective when consumers engage in issue-relevant thinking. Experiment 1 of the current study replicated prior research. Neither spokesperson fame nor the vividness of advertising copy influenced attitudes in noncompetitive settings. However, these same features proved effective in the context of balanced competition. When brands were homogenous (experiment ...

  6. Modelling of organic aerosols over Europe (2002–2007 using a volatility basis set (VBS framework with application of different assumptions regarding the formation of secondary organic aerosol

    Directory of Open Access Journals (Sweden)

    D. Simpson

    2012-02-01

    Full Text Available A new organic aerosol (OA module has been implemented into the EMEP chemical transport model. Four different volatility basis set (VBS schemes have been tested in long-term simulations for Europe, covering the six years 2002–2007. Different assumptions regarding partitioning of primary OA (POA and aging of POA and secondary OA (SOA, have been explored. Model results are compared to filter measurements, AMS-data and source-apportionment studies, as well as to other model studies. The present study indicates that many different sources contribute significantly to OA in Europe. Fossil POA and oxidised POA, biogenic and anthropogenic SOA (BSOA and ASOA, residential burning of biomass fuels and wildfire emissions may all contribute more than 10% each over substantial parts of Europe. Simple VBS based OA models can give reasonably good results for summer OA but more observational studies are needed to constrain the VBS parameterisations and to help improve emission inventories. The volatility distribution of primary emissions is an important issue for further work. This study shows smaller contributions from BSOA to OA in Europe than earlier work, but relatively greater ASOA. BVOC emissions are highly uncertain and need further validation. We can not reproduce winter levels of OA in Europe, and there are many indications that the present emission inventories substantially underestimate emissions from residential wood burning in large parts of Europe.

  7. Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures.

    Science.gov (United States)

    Goerigk, Lars; Collyer, Charles A; Reimers, Jeffrey R

    2014-12-18

    We demonstrate the importance of properly accounting for London dispersion and basis-set-superposition error (BSSE) in quantum-chemical optimizations of protein structures, factors that are often still neglected in contemporary applications. We optimize a portion of an ensemble of conformationally flexible lysozyme structures obtained from highly accurate X-ray crystallography data that serve as a reliable benchmark. We not only analyze root-mean-square deviations from the experimental Cartesian coordinates, but also, for the first time, demonstrate how London dispersion and BSSE influence crystallographic R factors. Our conclusions parallel recent recommendations for the optimization of small gas-phase peptide structures made by some of the present authors: Hartree-Fock theory extended with Grimme's recent dispersion and BSSE corrections (HF-D3-gCP) is superior to popular density functional theory (DFT) approaches. Not only are statistical errors on average lower with HF-D3-gCP, but also the convergence behavior is much better. In particular, we show that the BP86/6-31G* approach should not be relied upon as a black-box method, despite its widespread use, as its success is based on an unpredictable cancellation of errors. Using HF-D3-gCP is technically straightforward, and we therefore encourage users of quantum-chemical methods to adopt this approach in future applications.

  8. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

    KAUST Repository

    Richard, Ryan M.

    2016-01-05

    © 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.

  9. Evaluation of the volatility basis-set approach for the simulation of organic aerosol formation in the Mexico City metropolitan area

    Directory of Open Access Journals (Sweden)

    A. P. Tsimpidi

    2010-01-01

    Full Text Available New primary and secondary organic aerosol modules have been added to PMCAMx, a three dimensional chemical transport model (CTM, for use with the SAPRC99 chemistry mechanism based on recent smog chamber studies. The new modelling framework is based on the volatility basis-set approach: both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. This new framework with the use of the new volatility basis parameters for low-NOx and high-NOx conditions tends to predict 4–6 times higher anthropogenic SOA concentrations than those predicted with the older generation of models. The resulting PMCAMx-2008 was applied in Mexico City Metropolitan Area (MCMA for approximately a week during April 2003 during a period of very low regional biomass burning impact. The emission inventory, which uses as a starting point the MCMA 2004 official inventory, is modified and the primary organic aerosol (POA emissions are distributed by volatility based on dilution experiments. The predicted organic aerosol (OA concentrations peak in the center of Mexico City, reaching values above 40 μg m−3. The model predictions are compared with the results of the Positive Matrix Factorization (PMF analysis of the Aerosol Mass Spectrometry (AMS observations. The model reproduces both Hydrocarbon-like Organic Aerosol (HOA and Oxygenated Organic Aerosol (OOA concentrations and diurnal profiles. The small OA underprediction during the rush-hour periods and overprediction in the afternoon suggest potential improvements to the description of fresh primary organic emissions and the formation of the oxygenated organic aerosols, respectively, although they may also be due to errors in the simulation of dispersion and vertical mixing. However, the AMS OOA data are not specific enough to prove that the model reproduces the organic aerosol

  10. Evaluation of the Volatility Basis-Set Approach for Modeling Primary and Secondary Organic Aerosol in the Mexico City Metropolitan Area

    Science.gov (United States)

    Tsimpidi, A. P.; Karydis, V. A.; Pandis, S. N.; Zavala, M.; Lei, W.; Molina, L. T.

    2007-12-01

    Anthropogenic air pollution is an increasingly serious problem for public health, agriculture, and global climate. Organic material (OM) contributes ~ 20-50% to the total fine aerosol mass at continental mid-latitudes. Although OM accounts for a large fraction of PM2.5 concentration worldwide, the contributions of primary and secondary organic aerosol have been difficult to quantify. In this study, new primary and secondary organic aerosol modules were added to PMCAMx, a three dimensional chemical transport model (Gaydos et al., 2007), for use with the SAPRC99 chemistry mechanism (Carter, 2000; ENVIRON, 2006) based on recent smog chamber studies (Robinson et al., 2007). The new modeling framework is based on the volatility basis-set approach (Lane et al., 2007): both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The emission inventory, which uses as starting point the MCMA 2004 official inventory (CAM, 2006), is modified and the primary organic aerosol (POA) emissions are distributed by volatility based on dilution experiments (Robinson et al., 2007). Sensitivity tests where POA is considered as nonvolatile and POA and SOA as chemically reactive are also described. In all cases PMCAMx is applied in the Mexico City Metropolitan Area during March 2006. The modeling domain covers a 180x180x6 km region in the MCMA with 3x3 km grid resolution. The model predictions are compared with Aerodyne's Aerosol Mass Spectrometry (AMS) observations from the MILAGRO Campaign. References Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262. Gaydos, T. M.; Pinder, R. W.; Koo, B.; Fahey, K. M.; Pandis, S. N., 2007. Development and application of a three- dimensional aerosol

  11. Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.

    Science.gov (United States)

    Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J

    2017-01-25

    The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε1 phase and a higher pressure NM ε0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O2 molecules in the (O2)4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O2)4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O2)4 unit cell for the low-pressure regime of the ε phase.

  12. A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

    Science.gov (United States)

    Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

    2015-10-01

    One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure.

  13. Effect of Temperature Set-Back on Heat Pump Performance

    Science.gov (United States)

    1981-04-01

    This report documents an analysis which shows that energy savings and corresponding cost savings could be realized by employing set-back strategies dependent on location, heat pump capacity and amount of set-back. (Author)

  14. Characterisation of Liquefaction Effects for Beyond-Design Basis Safety Assessment of Nuclear Power Plants

    Science.gov (United States)

    Bán, Zoltán; Győri, Erzsébet; János Katona, Tamás; Tóth, László

    2015-04-01

    Preparedness of nuclear power plants to beyond design base external effects became high importance after 11th of March 2011 Great Tohoku Earthquakes. In case of some nuclear power plants constructed at the soft soil sites, liquefaction should be considered as a beyond design basis hazard. The consequences of liquefaction have to be analysed with the aim of definition of post-event plant condition, identification of plant vulnerabilities and planning the necessary measures for accident management. In the paper, the methodology of the analysis of liquefaction effects for nuclear power plants is outlined. The case of Nuclear Power Plant at Paks, Hungary is used as an example for demonstration of practical importance of the presented results and considerations. Contrary to the design, conservatism of the methodology for the evaluation of beyond design basis liquefaction effects for an operating plant has to be limited to a reasonable level. Consequently, applicability of all existing methods has to be considered for the best estimation. The adequacy and conclusiveness of the results is mainly limited by the epistemic uncertainty of the methods used for liquefaction hazard definition and definition of engineering parameters characterizing the consequences of liquefaction. The methods have to comply with controversial requirements. They have to be consistent and widely accepted and used in the practice. They have to be based on the comprehensive database. They have to provide basis for the evaluation of dominating engineering parameters that control the post-liquefaction response of the plant structures. Experience of Kashiwazaki-Kariwa plant hit by Niigata-ken Chuetsu-oki earthquake of 16 July 2007 and analysis of site conditions and plant layout at Paks plant have shown that the differential settlement is found to be the dominating effect in case considered. They have to be based on the probabilistic seismic hazard assessment and allow the integration into logic

  15. Genetic basis and detection of unintended effects in genetically modified crop plants.

    Science.gov (United States)

    Ladics, Gregory S; Bartholomaeus, Andrew; Bregitzer, Phil; Doerrer, Nancy G; Gray, Alan; Holzhauser, Thomas; Jordan, Mark; Keese, Paul; Kok, Esther; Macdonald, Phil; Parrott, Wayne; Privalle, Laura; Raybould, Alan; Rhee, Seung Yon; Rice, Elena; Romeis, Jörg; Vaughn, Justin; Wal, Jean-Michel; Glenn, Kevin

    2015-08-01

    In January 2014, an international meeting sponsored by the International Life Sciences Institute/Health and Environmental Sciences Institute and the Canadian Food Inspection Agency titled "Genetic Basis of Unintended Effects in Modified Plants" was held in Ottawa, Canada, bringing together over 75 scientists from academia, government, and the agro-biotech industry. The objectives of the meeting were to explore current knowledge and identify areas requiring further study on unintended effects in plants and to discuss how this information can inform and improve genetically modified (GM) crop risk assessments. The meeting featured presentations on the molecular basis of plant genome variability in general, unintended changes at the molecular and phenotypic levels, and the development and use of hypothesis-driven evaluations of unintended effects in assessing conventional and GM crops. The development and role of emerging "omics" technologies in the assessment of unintended effects was also discussed. Several themes recurred in a number of talks; for example, a common observation was that no system for genetic modification, including conventional methods of plant breeding, is without unintended effects. Another common observation was that "unintended" does not necessarily mean "harmful". This paper summarizes key points from the information presented at the meeting to provide readers with current viewpoints on these topics.

  16. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules.

    Science.gov (United States)

    Baranowska-Łączkowska, Angelika; Bartkowiak, Wojciech; Góra, Robert W; Pawłowski, Filip; Zaleśny, Robert

    2013-04-05

    Static longitudinal electric dipole (hyper)polarizabilities are calculated for six medium-sized π-conjugated organic molecules using recently developed LPol-n basis set family to assess their performance. Dunning's correlation-consistent basis sets of triple-ζ quality combined with MP2 method and supported by CCSD(T)/aug-cc-pVDZ results are used to obtain the reference values of analyzed properties. The same reference is used to analyze (hyper)polarizabilities predicted by selected exchange-correlation functionals, particularly those asymptotically corrected.

  17. Setting Effects on the Occurrence of Autistic Children's Immediate Echolalia.

    Science.gov (United States)

    Charlop, Marjorie H.

    1986-01-01

    Six autistic boys (ages 3-11) were presented with a receptive labeling task in several settings which varied in familiarity of person, room, and task stimuli. Results indicated that the greatest amount of echolalia occurred in settings in which an unfamiliar person presented unfamiliar task stimuli. (Author)

  18. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

    Science.gov (United States)

    Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

    2012-09-01

    Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

  19. The dirac equation in the algebraic approximation : VIII. Comparison of finite basis set and finite element molecular Dirac-Hartree-Fock calculations for the H-2, LiH, and BH ground states

    NARCIS (Netherlands)

    Quiney, HM; Glushkov, VN; Wilson, S

    2002-01-01

    Using basis sets of distributed s-type Gaussian functions with positions and exponents optimized so as to support Hartree-Fock total energies with an accuracy approaching the sub-muHartree level, Dirac-Hartree-Fock-Coulomb calculations are reported for the ground states of the H-2, LiH, and BH molec

  20. Effect of Impeller Inlet Geometry on Cavitation Performance of Centrifugal Pumps Based on Radial Basis Function

    Directory of Open Access Journals (Sweden)

    Shuwei Zhang

    2016-01-01

    Full Text Available Aiming at the cavitation problem, the blade leading edge shape has been changed to analyze its impact on the cavitation performance for centrifugal pumps. And the response model has been established based on the Radial Basis Function. The calculation case results show that the leading edge extending forward along the shroud can improve the inlet flow condition and cavitation performance. But the cavitation performance has been reduced immensely when the leading edge extends backward along the shroud. Along with the leading edge which extends forward along the hub, the cavitation performance increases at first and then decreases. A better cavitation performance for centrifugal pumps has lower load of blade inlet and higher pressure of blade suction side. The pressure pulsation is affected by the vortex out of the impeller and the falling-off and collapsing of the cavitation bubbles. The lower the pressure pulsation for blade passing frequency and the second harmonics of the samples is, the better the cavitation performance is. A relatively accurate response model based on the Radial Basis Function has been established to predict the effect of the shape of blade leading edge on the cavitation performance of centrifugal pumps.

  1. Effectiveness of Child Psychoanalytic Psychotherapy in a Clinical Outpatient Setting

    Science.gov (United States)

    Deakin, Elisabeth Kuhn; Tiellet Nunes, Maria Lucia

    2009-01-01

    The objective of this study was to evaluate the outcome of child psychoanalytic psychotherapy in a clinical outpatient setting in a city in southern Brazil. Three psychological tests (Rorschach, Bender and WISC III) were administered to 23 children, aged 6-11 years old, and the Child Behaviour Check List (CBCL) was completed by the parents. All…

  2. Feedback, Goal Setting, and Incentives Effects on Organizational Productivity.

    Science.gov (United States)

    1987-06-01

    persuasive argument for em- PlOy’iz these very precise copts in explaning how goal setting works. The mse of incentives to alter motivatios ad...almost every cascelvehe situ- atios where a behavior is to be sohesced. Reviews of incentive motivatios theo- rie an be fommd in Cphgieli an Pritchard

  3. Neural basis of the undermining effect of monetary reward on intrinsic motivation.

    Science.gov (United States)

    Murayama, Kou; Matsumoto, Madoka; Izuma, Keise; Matsumoto, Kenji

    2010-12-07

    Contrary to the widespread belief that people are positively motivated by reward incentives, some studies have shown that performance-based extrinsic reward can actually undermine a person's intrinsic motivation to engage in a task. This "undermining effect" has timely practical implications, given the burgeoning of performance-based incentive systems in contemporary society. It also presents a theoretical challenge for economic and reinforcement learning theories, which tend to assume that monetary incentives monotonically increase motivation. Despite the practical and theoretical importance of this provocative phenomenon, however, little is known about its neural basis. Herein we induced the behavioral undermining effect using a newly developed task, and we tracked its neural correlates using functional MRI. Our results show that performance-based monetary reward indeed undermines intrinsic motivation, as assessed by the number of voluntary engagements in the task. We found that activity in the anterior striatum and the prefrontal areas decreased along with this behavioral undermining effect. These findings suggest that the corticobasal ganglia valuation system underlies the undermining effect through the integration of extrinsic reward value and intrinsic task value.

  4. The ICRP protection quantities, equivalent and effective dose: their basis and application

    Energy Technology Data Exchange (ETDEWEB)

    Harrison, J.D. [Health Protection Agency, Radiation Protection Division, Chilton, Didcot, Oxon OX11 0RQ (United Kingdom); Streffer, C. [Institute for Science and Ethics, University Duisburg-Essen, 45117 Essen (Germany)

    2007-07-01

    Equivalent and effective dose are protection quantities defined by the The International Commission on Radiological Protection (ICRP). They are frequently referred to simply as dose and may be misused. They provide a method for the summation of doses received from external sources and from intakes of radionuclides for comparison with dose limits and constraints, set to limit the risk of cancer and hereditary effects. For the assessment of internal doses, ICRP provides dose coefficients (Sv Bq{sup -1}) for the ingestion or inhalation of radionuclides by workers and members of the public, including children. Dose coefficients have also been calculated for in utero exposures following maternal intakes and for the transfer of radionuclides in breast milk. In each case, values are given of committed equivalent doses to organs and tissues and committed effective dose. Their calculation involves the use of defined biokinetic and dosimetric models, including the use of reference phantoms representing the human body. Radiation weighting factors are used as a simple representation of the different effectiveness of different radiations in causing stochastic effects at low doses. A single set of tissue weighting factors is used to take account of the contribution of individual organs and tissues to overall detriment from cancer and hereditary effects, despite age- and gender-related differences in estimates of risk and contributions to risk. The results are quantities that are not individual specific but are reference values for protection purposes, relating to doses to phantoms. The ICRP protection quantities are not intended for detailed assessments of dose and risk to individuals. They should not be used in epidemiological analyses or the assessment of the possibility of occurrence and severity of tissue reactions (deterministic effects) at higher doses. Dose coefficients are published as reference values and as such have no associated uncertainty. Assessments of

  5. Set Configuration in Resistance Exercise: Muscle Fatigue and Cardiovascular Effects.

    Directory of Open Access Journals (Sweden)

    Dan Río-Rodríguez

    Full Text Available Cardiovascular responses of traditional resistance (TS training have been extensively explored. However, the fatigue mechanisms associated with an intra-set rest configuration (ISR have not been investigated. This study compares two modalities of set configurations for resistance exercise that equates work to rest ratios and measures the central and peripheral fatigue in combination with cortical, hemodynamic and cardiovascular measures.11 subjects performed two isometric knee extension training sessions using TS and ISR configurations. Voluntary activation (VA, single twitch amplitude, low frequency fatigue (LFF, Mwave, motor evoked potential (MEP, short intracortical inhibition (SICI, intracortical facilitation (ICF and heart rate variability were evaluated before and after each training session. During each session beat to beat heart rate, blood pressure and rate pressure product (RPP were also evaluated.After exercise VA decreased significantly for TS but not for ISR (P < 0.001, single twitch amplitude and LFF values were lower for TS than ISR (P < 0.004, and SICI was reduced only for the TS configuration (P = 0.049. During exercise RPP values were significantly higher for the TS than for ISR (P = 0.001. RPP correlated with VA for TS (r = -.85 P < 0.001 suggesting a relationship between central fatigue and cardiovascular stress.We conclude that ISR induced lower central and peripheral fatigue as well as lower cardiovascular stress in comparison with TS configuration. Our study suggests that set configuration is a key factor in the regulation of the neuromuscular and cardiovascular responses of resistance training.

  6. Clinical evidence and mechanistic basis for vildagliptin's effect in combination with insulin

    Directory of Open Access Journals (Sweden)

    Schweizer A

    2013-02-01

    Full Text Available Anja Schweizer,1 James E Foley,2 Wolfgang Kothny,2 Bo Ahrén31Novartis Pharma AG, Basel, Switzerland; 2Novartis Pharmaceuticals Corporation, East Hanover, NJ, USA; 3Department of Clinical Sciences, Lund University, Lund, SwedenAbstract: Due to the progressive nature of type 2 diabetes, many patients need insulin as add-on to oral antidiabetic drugs (OADs in order to maintain adequate glycemic control. Insulin therapy primarily targets elevated fasting glycemia but is less effective to reduce postprandial hyperglycemia. In addition, the risk of hypoglycemia limits its effectiveness and there is a concern of weight gain. These drawbacks may be overcome by combining insulin with incretin-based therapies as these increase glucose sensitivity of both the α- and β-cells, resulting in improved postprandial glycemia without the hypoglycemia and weight gain associated with increasing the dose of insulin. The dipeptidyl peptidase-IV (DPP-4 inhibitor vildagliptin has also been shown to protect from hypoglycemia by enhancing glucagon counterregulation. The effectiveness of combining vildagliptin with insulin was demonstrated in three different studies in which vildagliptin decreased A1C levels when added to insulin therapy without increasing hypoglycemia. This was established with and without concomitant metformin therapy. Furthermore, the effectiveness of vildagliptin appears to be greater when insulin is used as a basal regimen as opposed to being used to reduce postprandial hyperglycemia, since improvement in insulin secretion likely plays a minor role when relatively high doses of insulin are administered before meals. This article reviews the clinical experience with the combination of vildagliptin and insulin and discusses the mechanistic basis for the beneficial effects of the combination. The data support the use of vildagliptin in combination with insulin in general and, in line with emerging clinical practice, suggest that treating patients with

  7. Comparison of different theory models and basis sets in the calculations of structures and 13C NMR spectra of [Pt(en)(CBDCA-O, O')], an analogue of the antitumor drug carboplatin.

    Science.gov (United States)

    Gao, Hongwei; Wei, Xiujuan; Liu, Xuting; Yan, Tingxia

    2010-03-25

    Comparisons of various density functional theory (DFT) methods at different basis sets in predicting the molecular structures and (13)C NMR spectra for [Pt(en)(CBDCA-O, O')], an analogue of the antitumor drug carboplatin, are reported. DFT methods including B3LYP, B3PW91, mPW1PW91, PBE1PBE, BPV86, PBEPBE, and LSDA are examined. Different basis sets including LANL2DZ, SDD, LANL2MB, CEP-4G, CEP-31G, and CEP-121G are also considered. It is remarkable that the LSDA/SDD level is clearly superior to all of the remaining density functional methods in predicting the structure of [Pt(en)(CBDCA-O, O')]. The results also indicate that the B3LYP/SDD level is the best to predict (13)C NMR spectra for [Pt(en)(CBDCA-O, O')] among all DFT methods.

  8. Competitive Advantages of Effective Relationships of Business Entities as a Basis for Economic Development of Ukraine

    Directory of Open Access Journals (Sweden)

    Butenko Nataliia V.

    2016-11-01

    Full Text Available The aim of the article is to determine the transformation of sense of relationships between business entities in the national economy as well as basic ideas and principles of forming competitive advantages of effective relationships. The objective preconditions for the transition from the confrontation strategy to relationships as a basis of interaction of business entities in the structure of the national economy are analyzed. It is determined that the weakening of the antagonistic dominant of competitive relations and the growing importance of a constructive component of partnership has become a background of the desire of business entities to establish effective relationships. The attention is focused on the trends of the cooperation and integration approach to competitive behavior, which is manifested in such forms of competitive interactions as coordination, constructive interaction and competitive collaboration in order to achieve individual and common goals of competitive relationships of the entities. The competitive advantages based on establishing long-term and effective relationships are considered. The peculiarities in the formation of the system of relationships in the insurance market are justified, in particular the causes hindering the development of relationships in the sphere of security are determined, the main partners — entities in the system of relationships in the insurance market are identified, the levels of relationships management in the insurance market are determined. Among the advantages of the use of effective relationships in the field of insurance are the following: improving the company’s image, attracting new customers, additional sales of insurance services, limiting the access of competitors’ offers, more efficient use of the advertising budget, improving the efficiency of the development of new insurance products and services, increasing the profits and value of brands, improving relations with

  9. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.

    Science.gov (United States)

    Sherrill, C David; Takatani, Tait; Hohenstein, Edward G

    2009-09-24

    Large, correlation-consistent basis sets have been used to very closely approximate the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] complete basis set potential energy curves of several prototype nonbonded complexes, the sandwich, T-shaped, and parallel-displaced benzene dimers, the methane-benzene complex, the H2S-benzene complex, and the methane dimer. These benchmark potential energy curves are used to assess the performance of several methods for nonbonded interactions, including various spin-component-scaled second-order perturbation theory (SCS-MP2) methods, the spin-component-scaled coupled-cluster singles and doubles method (SCS-CCSD), density functional theory empirically corrected for dispersion (DFT-D), and the meta-generalized-gradient approximation functionals M05-2X and M06-2X. These approaches generally provide good results for the test set, with the SCS methods being somewhat more robust. M05-2X underbinds for the test cases considered, while the performances of DFT-D and M06-2X are similar. Density fitting, dual basis, and local correlation approximations all introduce only small errors in the interaction energies but can speed up the computations significantly, particulary when used in combination.

  10. A DNC function that computes no effectively bi-immune set

    OpenAIRE

    Beros, Achilles A.

    2013-01-01

    In Diagonally Non-Computable Functions and Bi-Immunity, Carl Jockusch and Andrew Lewis proved that every DNC function computes a bi-immune set. They asked whether every DNC function computes an effectively bi-immune set. We construct a DNC function that computes no effectively bi-immune set, thereby answering their question in the negative.

  11. Association of evaluation methods of the effective permittivity of heterogeneous media on the basis of a generalized singular approximation

    Science.gov (United States)

    Kolesnikov, V. I.; Yakovlev, V. B.; Bardushkin, V. V.; Lavrov, I. V.; Sychev, A. P.; Yakovleva, E. N.

    2013-09-01

    Various methods for evaluation of the effective permittivity of heterogeneous media, namely, the effective medium approximation (Bruggeman's approximation), the Maxwell-Garnett approximation, Wiener's bounds, and the Hashin-Shtrikman variational bounds (for effective static characteristics) are combined on the basis of a generalized singular approximation.

  12. Additive and Over-dominant Effects Resulting from Epistatic Loci Are the Primary Genetic Basis of Heterosis in Rice

    Institute of Scientific and Technical Information of China (English)

    Xiaojin Luo; Yongcai Fu; Peijiang Zhang; Shuang Wu; Feng Tian; Jiayong Liu; Zuofeng Zhu; Jinshui Yang; Chuanqing Sun

    2009-01-01

    A set of 148 F9 recombinant inbred lines (RILs) was developed from the cross of an indica cultivar 93-11 and japonica cultivar DTT13,showing strong F1 heterosis.Subsequently,two backcross F1 (BCF1) populations were constructed by backcrossing these 148 RILs to two parents,93-11 and DT713.These three related populations (281BCF1 lines,148 RILs) were phenotyped for six yield-related traits in two locations.Significant inbreeding depression was detected in the population of RILS and a high level of heterosis was observed in the two BCF1 populations.A total of 42 main-effect quantitative trait loci (M-QTLs) and 109 epistatic effect QTL pairs (E-QTLs) were detected in the three related populations using the mixed model approach.By comparing the genetic effects of these QTLs detected in the RILs,BCF1 performance and mid-parental heterosis (HMp),we found that,in both BCF1 populations,the QTLs detected could be classified into two predominant types:additive and over-domlnant loci,which indicated that the additive and over-dominant effect were more important than complete or partially dominance for M-QTLs and E-QTLs.Further,we found that the E-QTLs detected collectively explained a larger portion of the total phenotypic variation than the M-QTLs in both RILs and BCF1 populations.All of these results suggest that additive and over-dominance resulting from epistatic loci might be the primary genetic basis of heterosis in rice.

  13. Setting Minimum Standards for Measuring Public Relations Effectiveness.

    Science.gov (United States)

    Lindenmann, Walter K.

    1997-01-01

    Reviews and discusses the new 28-page booklet defining "Guidelines and Standards for Measuring and Evaluating PR Effectiveness." States that it is the result of a nine-month project carried out by an eight-member task force. (PA)

  14. Polarity correspondence effect between loudness and lateralized response set

    Directory of Open Access Journals (Sweden)

    Seah eChang

    2015-05-01

    Full Text Available Performance is better when a high pitch tone is associated with an up or right response and a low pitch tone with a down or left response compared to the opposite pairs, which is called the spatial-musical association of response codes (SMARC effect. The current study examined whether polarity codes are formed in terms of the variation in loudness. In Experiments 1 and 2, in which participants performed a loudness-judgment task and a timbre-judgment task respectively, the correspondence effect was obtained between loudness and response side regardless of whether loudness was relevant to the task or not. In Experiments 3 and 4, in which the identical loudness- and timbre-judgment tasks were conducted while the auditory stimulus was presented only to the left or right ear, the correspondence effect was modulated by the ear to which the stimulus was presented, even though the effect was marginally significant in Experiment 4. The results suggest that loudness produced polarity codes that influenced response selection (Experiments 1 & 2, and additional spatial codes provided by stimulus position modulated the effect, generating the stimulus eccentricity effect (Experiments 3 & 4, which is consistent with the polarity correspondence principle.

  15. Effective field theory in time-dependent settings

    CERN Document Server

    Collins, Hael; Ross, Andreas

    2012-01-01

    We use the in-in or Schwinger-Keldysh formalism to explore the construction and interpretation of effective field theories for time-dependent systems evolving out of equilibrium. Starting with a simple model consisting of a heavy and a light scalar field taken to be in their free vacuum states at a finite initial time, we study the effects from the heavy field on the dynamics of the light field by analyzing the equation of motion for the expectation value of the light background field. New terms appear which cannot arise from a local action of an effective field theory in terms of the light field, though they disappear in the adiabatic limit. We discuss the origins of these terms as well as their possible implications for time dependent situations such as inflation.

  16. Experimental evidence in support of the biological effects and physical basis of homeopathic potencies

    Directory of Open Access Journals (Sweden)

    Nirmal Sukul

    2012-09-01

    Full Text Available Background: Homeopathic potencies 12 cH and above cross the Avogadro number and, for this, do not contain any original drug molecules. Two major problems involved in the scientific study of potencies are (1 understanding the physical basis of potencies and (2 demonstrating the biological effects of potencies. The present study aims to address these questions. Methods and Results: In course of our experimental studies spanned over more than 30 years we have demonstrated significant effects of homeopathic potencies on man, animals and plants. We have also showed that potencies could be differentiated through their electronic spectra, and this difference in spectra can be attributed to the electron transfer interaction. In a molecular complex, electron of one molecule absorbs a quantum of visible radiation and is excited, not to a higher energy level of this molecule, but to one of the vacant high energy levels of the neighboring molecules. This process is known as electron or charge transfer interaction. This has been demonstrated in Iodine Ó© in two different solvents of CCl4 and aqueous ethanol (Sukul N C, Environ Ecol 17,866-872, 1999. We have further demonstrated that the effect of a homeopathic potency can be transmitted from one part of a plant to another, and also from one plant to another through water. I am presenting here a few selected cases of our experimental studies. Potentized Nux vomica significantly reduced ethanol consumption in rats by 73.7%and ethanol-induced sleep time in albino mice by 44.4%. Causticum 30 C and Rhus tox 30 C produced anti-inflamatory and anti-nocicptive effect on adjuvant arthritis in albino rats. Potentized homeopathic drugs reduced microfilaraemia by 28 to 100% and filariasis in two villages of West Bengal endemic for Bancroftian filaiasis. Potentized Cina and Thuja ameliorated trichinellosis in mice reducing larval population in muscles by 84% and 68%, respectively. Potencies of Agaricus and Nux

  17. Effectiveness of Relationship Marketing Tactics in a University Setting

    Science.gov (United States)

    Trocchia, Philip J.; Finney, R. Zachary; Finney, Treena Gillespie

    2013-01-01

    We test the correlation between student perception of three university relationship-building tactics--commercial friendships, preferential treatment, and tangible rewards--with university student satisfaction. We also test whether two student characteristics--enduring involvement with education and sense of entitlement--have a moderating effect on…

  18. An effective filter for IBD detection in large data sets.

    KAUST Repository

    Huang, Lin

    2014-03-25

    Identity by descent (IBD) inference is the task of computationally detecting genomic segments that are shared between individuals by means of common familial descent. Accurate IBD detection plays an important role in various genomic studies, ranging from mapping disease genes to exploring ancient population histories. The majority of recent work in the field has focused on improving the accuracy of inference, targeting shorter genomic segments that originate from a more ancient common ancestor. The accuracy of these methods, however, is achieved at the expense of high computational cost, resulting in a prohibitively long running time when applied to large cohorts. To enable the study of large cohorts, we introduce SpeeDB, a method that facilitates fast IBD detection in large unphased genotype data sets. Given a target individual and a database of individuals that potentially share IBD segments with the target, SpeeDB applies an efficient opposite-homozygous filter, which excludes chromosomal segments from the database that are highly unlikely to be IBD with the corresponding segments from the target individual. The remaining segments can then be evaluated by any IBD detection method of choice. When examining simulated individuals sharing 4 cM IBD regions, SpeeDB filtered out 99.5% of genomic regions from consideration while retaining 99% of the true IBD segments. Applying the SpeeDB filter prior to detecting IBD in simulated fourth cousins resulted in an overall running time that was 10,000x faster than inferring IBD without the filter and retained 99% of the true IBD segments in the output.

  19. Odontogenic effects of a fast-setting calcium-silicate cement containing zirconium oxide.

    Science.gov (United States)

    Kim, Kyoung-A; Yang, Yeon-Mi; Kwon, Young-Sun; Hwang, Yun-Chan; Yu, Mi-Kyung; Min, Kyung-San

    2015-01-01

    A fast-setting calcium-silicate cement (Endocem) was introduced in the field of dentistry for use in vital pulp therapy. Similar to mineral trioxide aggregate (MTA), it contains bismuth oxide to provide radiopacity. Recently, another product, EndocemZr, which contains zirconium oxide (ZrO2) as a radiopacifier, was developed by the same company. In this study, the biological/odontogenic effects of EndocemZr were investigated in human primary dental pulp cells (hpDPCs) in vitro and on capped rat teeth in vivo. The biocompatibility of EndocemZr was similar to that of ProRoot and Endocem on the basis of cell viability tests and cell morphological analysis. The mineralization nodule formation, expression of odontogenic-related markers, and reparative dentin formation of EndocemZr group was similar to those of other material groups. Our results suggest that EndocemZr has the potential to be used as an effective material for vital pulp therapy, similar to ProRoot and Endocem.

  20. Effectiveness of Advanced Stay Strong, Stay Healthy in Community Settings

    Directory of Open Access Journals (Sweden)

    Emily M. Crowe MS

    2015-07-01

    Full Text Available The goal of this research was to investigate the effectiveness of the 10-week, University of Missouri (MU Extension strength training program Advanced Stay Strong, Stay Healthy (ASSSH. It was hypothesized that the program can improve strength, balance, agility, and flexibility—all physical measures of falling among seniors. Matched pair t tests were used to compare differences in five physical measures of health, body composition, and percent body fat (%BF. Two-way ANOVA was conducted to examine the age effects on changes in physical health from the start and finish of the exercise program. Following programming, participants significantly improved strength, flexibility, and balance, and significantly reduced %BF (p < .05. Our data indicate that ASSSH can improve the physical health of senior citizens and can successfully be translated into community practice by MU Extension professionals.

  1. The composite regulatory basis of the large X-effect in mouse speciation.

    Science.gov (United States)

    Larson, Erica L; Keeble, Sara; Vanderpool, Dan; Dean, Matthew D; Good, Jeffrey M

    2016-12-20

    The disruption of meiotic sex chromosome inactivation (MSCI) has been proposed to be a major developmental mechanism underlying the rapid evolution of hybrid male sterility. We tested this idea by analyzing cell-specific gene expression across spermatogenesis in two lineages of house mice and their sterile and fertile reciprocal hybrids. We found pervasive disruption of sex chromosome gene expression in sterile hybrids at every stage of spermatogenesis. Failure of MSCI was developmentally preceded by increased silencing of autosomal genes, supporting the hypothesis that divergence at the hybrid incompatibility gene, Prdm9, results in increased rates of autosomal asynapsis which in turn triggers widespread silencing of unsynapsed chromatin. We also detected opposite patterns of postmeiotic overexpression or hyper-repression of the sex chromosomes in reciprocal hybrids, supporting the hypothesis that genomic conflict has driven functional divergence that leads to deleterious X-Y dosage imbalances in hybrids. Our developmental timeline also exposed more subtle patterns of mitotic misregulation on the X chromosome, a previously undocumented stage of spermatogenic disruption in this cross. These results indicate that multiple hybrid incompatibilities have converged on a common regulatory phenotype, the disrupted expression of the sex chromosomes during spermatogenesis. Collectively, these data reveal a composite regulatory basis to hybrid male sterility in mice that helps resolve the mechanistic underpinnings of the well-documented large X-effect in mice speciation. We propose that the inherent sensitivity of spermatogenesis to X-linked regulatory disruption has the potential to be a major driver of reproductive isolation in species with chromosomal sex determination.

  2. Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa

    Energy Technology Data Exchange (ETDEWEB)

    Han, Seungil; Zaniewski, Richard P.; Marr, Eric S.; Lacey, Brian M.; Tomaras, Andrew P.; Evdokimov, Artem; Miller, J. Richard; Shanmugasundaram, Veerabahu (Pfizer)

    2012-02-08

    Pseudomonas aeruginosa is an opportunistic Gram-negative pathogen that causes nosocomial infections for which there are limited treatment options. Penicillin-binding protein PBP3, a key therapeutic target, is an essential enzyme responsible for the final steps of peptidoglycan synthesis and is covalently inactivated by {beta}-lactam antibiotics. Here we disclose the first high resolution cocrystal structures of the P. aeruginosa PBP3 with both novel and marketed {beta}-lactams. These structures reveal a conformational rearrangement of Tyr532 and Phe533 and a ligand-induced conformational change of Tyr409 and Arg489. The well-known affinity of the monobactam aztreonam for P. aeruginosa PBP3 is due to a distinct hydrophobic aromatic wall composed of Tyr503, Tyr532, and Phe533 interacting with the gem-dimethyl group. The structure of MC-1, a new siderophore-conjugated monocarbam complexed with PBP3 provides molecular insights for lead optimization. Importantly, we have identified a novel conformation that is distinct to the high-molecular-weight class B PBP subfamily, which is identifiable by common features such as a hydrophobic aromatic wall formed by Tyr503, Tyr532, and Phe533 and the structural flexibility of Tyr409 flanked by two glycine residues. This is also the first example of a siderophore-conjugated triazolone-linked monocarbam complexed with any PBP. Energetic analysis of tightly and loosely held computed hydration sites indicates protein desolvation effects contribute significantly to PBP3 binding, and analysis of hydration site energies allows rank ordering of the second-order acylation rate constants. Taken together, these structural, biochemical, and computational studies provide a molecular basis for recognition of P. aeruginosa PBP3 and open avenues for future design of inhibitors of this class of PBPs.

  3. DIMENSIONS AND EFFECTS OF EMOTIONS IN ORGANIZATIONAL SETTINGS

    Directory of Open Access Journals (Sweden)

    Andreea ARMEAN

    2014-12-01

    Full Text Available The emotions and their management in the workplace have become popular topics in the literature as a result of their effects in organizations. With regards to the conceptualization of emotions and their impact within the organizational context, terms such as emotion, affect, and affective state are often used as synonyms by many authors, but there are situations when they have different significance. The meanings associated with these concepts are herein discussed. The affect is present in all the organizational parts, is the root of all its relationships. The emotions influence many organizational dimensions such as decision-making, creativity, teamwork, negotiation, leadership, turnover, and job performance. Another essential construct in this field is emotional labor or the management of emotions. This concept has a special significance in the tertiary sector because it is an important driver of customer satisfaction.

  4. Effect of Stretching--Setting Treatment on Dyeing Behavior of Wool

    Institute of Scientific and Technical Information of China (English)

    林琳

    2003-01-01

    Changes of dyeing behavior of wool after stretching - setting treatment are studied.Effects of stretching - setting on wool structure are analyzed.It is concluded that stretching - setting treatment not only reduces wool diameter and increases wool length,but also brings about low-temperature dyeing of wool.

  5. Effects of Goal-Setting Instruction on Academic Engagement for Students at Risk

    Science.gov (United States)

    Rowe, Dawn A.; Mazzotti, Valerie L.; Ingram, Angela; Lee, Seunghee

    2017-01-01

    Research indicates teachers feel teaching goal-setting is an effective way to enhance academic engagement. However, teachers ultimately feel unprepared to embed goal-setting instruction into academic content to support active student engagement. Given the importance teachers place on goal-setting skills, there is a need to identify strategies to…

  6. The parity-adapted basis set in the formulation of the photofragment angular momentum polarization problem: the role of the Coriolis interaction.

    Science.gov (United States)

    Shternin, Peter S; Vasyutinskii, Oleg S

    2008-05-21

    We present a theoretical framework for calculating the recoil-angle dependence of the photofragment angular momentum polarization taking into account both radial and Coriolis nonadiabatic interactions in the diatomic/linear photodissociating molecules. The parity-adapted representation of the total molecular wave function has been used throughout the paper. The obtained full quantum-mechanical expressions for the photofragment state multipoles have been simplified by using the semiclassical approximation in the high-J limit and then analyzed for the cases of direct photodissociation and slow predissociation in terms of the anisotropy parameters. In both cases, each anisotropy parameter can be presented as a linear combination of the generalized dynamical functions fK(q,q',q,q') of the rank K representing contribution from different dissociation mechanisms including possible radial and Coriolis nonadiabatic transitions, coherent effects, and the rotation of the recoil axis. In the absence of the Coriolis interactions, the obtained results are equivalent to the earlier published ones. The angle-recoil dependence of the photofragment state multipoles for an arbitrary photolysis reaction is derived. As shown, the polarization of the photofragments in the photolysis of a diatomic or a polyatomic molecule can be described in terms of the anisotropy parameters irrespective of the photodissociation mechanism.

  7. The Visual Basis of Category Effects in Object Identification: Evidence from the Visual Hemifield Paradigm

    Science.gov (United States)

    Lag, Torstein; Hveem, Kari; Ruud, Kristin P. E.; Laeng, Bruno

    2006-01-01

    The basis for the category specific living things advantage in object recognition (i.e., faster and more accurate identification of living compared to nonliving things) was investigated in two experiments. It was hypothesised that the global shape of living things on average provides more information about their basic level identity than the…

  8. [Dose-effect measurements as a basis for computer-assisted dose distribution planning in brachytherapy].

    Science.gov (United States)

    Fichte, B; Schumann, E

    1984-05-01

    A measuring unit is presented for the measurement of dose rate values around an iridium-192 source. The values determined by measurements are compared to the calculated values. Both show a good conformity, so they can be used as basis for a computer program.

  9. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

    Science.gov (United States)

    Orlando, Roberto; Lacivita, Valentina; Bast, Radovan; Ruud, Kenneth

    2010-06-01

    The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree-Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn-Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (ɛ∞) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of ɛ∞ and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques.

  10. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.

    Science.gov (United States)

    Orlando, Roberto; Lacivita, Valentina; Bast, Radovan; Ruud, Kenneth

    2010-06-28

    The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree-Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn-Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (epsilon(infinity)) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of epsilon(infinity) and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques.

  11. Exchange-only optimized-effective-potential calculations using Slater-type basis functions : Atoms and diatomic molecules

    NARCIS (Netherlands)

    Fernandez, J. J.; Alvarellos, J. E.; Garcia-Gonzalez, P.; Filatov, M.

    2012-01-01

    The exchange-only optimized-effective-potential method is implemented with the use of Slater-type basis functions, seeking an alternative to the standard methods of solution with some computational advantages. This procedure has been tested in a small group of closed-shell atoms and diatomic molecul

  12. Approaches to diagnosis social and economic potential of regions as the basis for effective management strategies

    Directory of Open Access Journals (Sweden)

    N.V. Kuzminchuk

    2016-12-01

    Full Text Available The aim of article. The aim of article is development and justification of the directions of an effective strategy of regional development based on quantitative evaluation and analysis of the socio-economic potential of the region. The results of the analysis. In the article the methods of quantitative evaluation and analysis of the socio-economic potential of the region (in terms of regional resources, resulting in a set that is still no unified system of regional development and general methods of combining these indicators into one integrated quantitative index. All this creates problems when assessing and managing the development of the region. Based on the concept of socio-economic potential of the region, proposed the evaluation of regional resources to carry out the following blocks: human resources, property potential social potential. Summarizing the analysis of views of scientists on the possible assessment of the level of socio-economic potential of the region, we note that despite the constant improvement of definitions and study the factors that influence its components (human resources, property potential social potential scorecard is imperfect and methodical approach to determine the integral index of socio-economic potential – incomplete or representative. The value of the proposed approach is the ability to explore and comprehensively assess the current level of social and economic potential of the region at any given time. The proposed system of indicators to assess regional resources will solve the problem of lack of unity in the evaluation of selected indicators and provide an opportunity to determine the main direction of improvement of regional development based on the results. The main directions of effective strategy of regional development based on the results of quantitative assessment and analysis of the socio-economic potential of the region should increase national wealth by optimizing the use of resources in the

  13. Similar hypotensive effects of combined aerobic and resistance exercise with 1 set versus 3 sets in women with metabolic syndrome.

    Science.gov (United States)

    Tibana, Ramires A; Nascimento, Dahan da C; de Sousa, Nuno M F; de Almeida, Jeeser A; Moraes, Milton R; Durigan, João Luiz Quagliotti; Collier, Scott R; Prestes, Jonato

    2015-11-01

    The aim of the present study was to compare the response of systolic blood pressure (SBP), mean blood pressure (MBP) and diastolic blood pressure (DBP) following combined training with 1 set or with 3 sets of resistance exercise (RE). Sixteen women with metabolic syndrome (MetS) were randomly assigned to perform two combined exercise protocols and a control session (CON): 1-set, 30 min of aerobic exercise (AE) at 65-70% of reserve heart rate and 1 set of 8-12 repetitions at 80% of 10-RM in six resistance exercises; 3-sets, same protocol but with 3 sets; and CON, 30 min of seated rest. The SBP, MBP and DBP were measured before and every 15 min during 90 min following the experimental sessions. The SBP displayed a decrease (P ≤ 0.05) during the 90 min following the RE session with 1-set and 3-set, while MBP was decreased (P ≤ 0.05) up to 75 min after 1-set and up to 30 min after the 3-set exercise session compared with pre-intervention values. There was a decrease in DBP only for the greatest individual decrease following 1-set (-6.1 mmHg) and 3-set (-4.9 mmHg) combined exercise sessions, without differences between them. The rate-pressure product and heart rate remained significantly higher (P ≤ 0.05) 75 min and 90 min after the combined exercise session with 1- and 3-sets compared with the CON, respectively. In conclusion, a low-volume RE combined with AE resulted in similar decrease of SBP when compared with RE with 3-sets in women with MetS, which could be beneficial in situations of limited time.

  14. Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations.

    Science.gov (United States)

    Nori-Shargh, Davood; Mousavi, Seiedeh Negar; Kayi, Hakan

    2014-05-01

    Complete basis set CBS-4, hybrid-density functional theory (hybrid-DFT: B3LYP/6-311+G**) based methods and natural bond orbital (NBO) interpretations have been used to examine the contributions of the hyperconjugative, electrostatic, and steric effects on the conformational behaviors of trans-2,3-dihalo-1,4-diselenane [halo = F (1), Cl (2), Br (3)] and trans-2,5-dihalo-1,4-diselenane [halo = F (4), Cl (5), Br (6)]. Both levels of theory showed that the axial conformation stability, compared to its corresponding equatorial conformation, decreases from compounds 1 → 3 and 4 → 6. Based on the results obtained from the NBO analysis, there are significant anomeric effects for compounds 1-6. The anomeric effect associated with the electron delocalization is in favor of the axial conformation and increases from compounds 1 → 3 and 4 → 6. On the other hand, dipole moment differences between the axial and equatorial conformations [Δ(μ(eq)-μ(ax)] decrease from compounds 1 → 3. Although Δ(μ(eq)-μ(ax)) parameter decreases from compound 1 to compound 3, the dipole moment values of the axial conformations are smaller than those of their corresponding equatorial conformations. Therefore, the anomeric effect associated with the electron delocalizations (for halogen-C-Se segments) and the electrostatic model associated with the dipole-dipole interactions fail to account for the increase of the equatorial conformations stability on going from compound 1 to compound 3. Since there is no dipole moment for the axial and equatorial conformations of compounds 4-6, consequently, the conformational preferences in compounds 1-6 is in general dictated by the steric hindrance factor associated with the 1,3-syn-axial repulsions. Importantly, the CBS-4 results show that the entropy difference (∆S) between the equatorial axial conformations increases from compounds 1 → 3 and 4 → 6. This fact can be explained by the anomeric effect associated

  15. The Physical Environment of Art Classrooms: A Basis for Effective Discipline.

    Science.gov (United States)

    Susi, Frank D.

    1989-01-01

    Looks at the impact of the classroom environment on student emotions and behavior, offering suggestions for using the physical features of the environment to calm or stimulate students. Shows how the factors of environmental arousal, classroom robustness, and spatial settings may be used to create art classrooms that minimize chances for…

  16. Effects of Animation on Naming and Identification across Two Graphic Symbol Sets Representing Verbs and Prepositions

    Science.gov (United States)

    Schlosser, Ralf W.; Koul, Rajinder; Shane, Howard; Sorce, James; Brock, Kristofer; Harmon, Ashley; Moerlein, Dorothy; Hearn, Emilia

    2014-01-01

    Purpose: The effects of animation on naming and identification of graphic symbols for verbs and prepositions were studied in 2 graphic symbol sets in preschoolers. Method: Using a 2 × 2 × 2 × 3 completely randomized block design, preschoolers across three age groups were randomly assigned to combinations of symbol set (Autism Language Program…

  17. Recognizing potential barriers to setting and achieving effective rehabilitation goals for patients with persistent pain.

    Science.gov (United States)

    Schmidt, Stephen G

    2016-07-01

    Although the process of goal setting in rehabilitation of individuals with persistent pain is considered a fundamental and requisite skill, it is frequently reported as a challenging element of clinical practice. Factors which may contribute to the complexity of goal setting include the potential for unrecognized shifts in cognitive function, psychological comorbidities, and the social context of both providers and patients. This review aims to describe factors which may confound the process of setting and achieving collaborative rehabilitation goals using a biopsychosocial framework and to provide recommendations to enhance goal setting effectiveness.

  18. The effect of skeletal pattern on determining articulator settings for prosthodontic rehabilitation: an in vivo study.

    LENUS (Irish Health Repository)

    Canning, Tom

    2011-01-01

    During extensive prosthodontic treatment, the use of an accurately adjusted articulator is recommended to simulate mandibular movements. This clinical study was undertaken to assess any possible effect of the underlying skeletal pattern on programming articulator settings.

  19. Full CI Benchmark Potentials for the 6e^- System Li_2 with a CBS Extrapolation from aug-cc-pCV5Z and aug-cc-pCV6Z Basis Sets Using Fciqmc and Dmrg

    Science.gov (United States)

    Dattani, Nikesh S.; Sharma, Sandeep; Alavi, Ali

    2016-06-01

    Being the simplest uncharged homonuclear dimer after H_2 that has a stable ground state, Li_2 is one of the most important benchmark systems for theory and experiment. In 1930, Delbruck used Li_2 to test his theory of homopolar binding, and it was used again and again as a prototype to test what have now become some of the most ubiquitous concepts in molecular physics (LCAO, SCF, MO, just to name a few). Experimentally, Roscoe and Schuster studied alkali dimers back in 1874. At the dawn of quantum mechanics, the emerging types of spectroscopic analyses we now use today, were tested on Li_2 in the labs of Wurm (1928), Harvey (1929), Lewis (1931), and many others, independently. Li_2 was at the centre of the development of PFOODR in the 80s, and PAS in the 90s; and Lithium Bose-Einstein condensates were announced only 1 month after the Nobel Prize winning BEC announcement in 1995. Even now in the 2010s, numerous experimental and theoretical studies on Li have tested QED up to the 7th power of the fine structure constant. Li_2 has also been of interest to sub-atomic physicists, as it was spectroscopic measurements on ^7Li_2 that determined the spin of ^7Li to be 3/2 in 1931; and Li_2 has been proposed in 2014 as a candidate for the first ``halo nucleonic molecule". The lowest triplet state a(1^3Σ_u^+) is an excellent benchmark system for all newly emerging ab initio techniques because it has only 6e^-, its potential is only 334 cm-1 deep, it avoids harsh complications from spin-orbit coupling, and it is the deepest potential for which all predicted vibrational energy levels have been observed with 0.0001 cm-1 precision. However the current best ab initio potentials do not even yield all vibrational energy spacings correct to within 1 cm-1. This could be because the calculation was only done on a cc-pV5Z basis set, or because the QCISD(T,full) method that the authors used, only considered triple excitations while a full CI calculation should include up to hexuple

  20. Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6.

    Science.gov (United States)

    Howard, J Coleman; Tschumper, Gregory S

    2015-05-12

    A series of (H2O)n clusters ranging from the dimer to the hexamer have been characterized with the CCSD(T) and the 2-body:Many-body CCSD(T):MP2 methods near the complete basis set (CBS) limit to generate benchmark-quality optimized structures and harmonic vibrational frequencies for these important systems. Quadruple-ζ correlation-consistent basis sets that augment the O atoms with diffuse functions have been employed in the analytic computation of harmonic vibrational frequencies for the global minima of the dimer, trimer, tetramer, and pentamer as well as the ring, book, cage, and prism isomers of the hexamer. Prior calibration [J. Chem. Phys. 2013, 139, 184113 and J. Chem. Theory Comput. 2014, 10, 5426] suggests that harmonic frequencies computed with this approach will lie within a few cm(-1) of the canonical CCSD(T) CBS limit. These data are used as reference values to gauge the performance of harmonic frequencies obtained with other ab initio methods (e.g., LCCSD(T) and MP2) and water potentials (e.g., TTM3-F and WHBB). This comparison reveals that it is far more challenging to converge harmonic vibrational frequencies for the bound OH stretching modes in these (H2O)n clusters to the CCSD(T) CBS limit than the free OH stretches, the n intramonomer HOH bending modes and even the 6n - 6 intermonomer modes. Deviations associated with the bound OH stretching harmonic frequencies increase rapidly with the size of the cluster for all methods and potentials examined, as do the corresponding frequency shifts relative to the monomer OH stretches.

  1. Molecular basis for the mutagenic and lethal effects of ultraviolet irradiation. Research accomplishments (1968 to present)

    Energy Technology Data Exchange (ETDEWEB)

    Grossman, L.

    1978-01-01

    Earlier work on the chemical basis of mutagenesis led to certain chemical generalities sufficient to explain how certain mutagens such as uv light and hydroxylamine functioned in information transfer systems (replicative, transcriptive and translational). When such modifications were applied to biologically active DNA in a controlled manner biological expression was non-stoichiometric because much of the damage was removed from the DNA by repair systems. Our efforts were then directed to these systems which led to: (1) the isolation, purification and characterization of endonucleases responsible for the first and controlling step in DNA repair - referred to as incision in both M. luteus and E. coli. The biological role of these enzymes was inferred in appropriate mutants; (2) the isolation, purification and characterization of exonucleases responsible for the removal or excision of damaged nucleotides in M. luteus and human placental trophoblasts; (3) the repair of uv damaged biologically active transforming and transfecting DNAs by purified endonucleases, exonucleases, DNA polymerase I and polynucleotide ligase from M. luteus and E. coli; (4) the characterization of the dual gene control for incision phenomenon in M. luteus and E. coli; and (5) isolation, purification and characterization of repair enzymes from human placenta (currently in progress).

  2. Genomewide mapping reveals a combination of different genetic effects causing the genetic basis of heterosis in two elite rice hybrids

    Indian Academy of Sciences (India)

    Lanzhi Li; Xiaohong He; Hongyan Zhang; Zhiming Wang; Congwei Sun; Tongmin Mou; Xinqi Li; Yuanming Zhang; Zhongli Hu

    2015-06-01

    North Carolina design III (NCIII) is one of the most powerful and widely used mating designs for understanding the genetic basis of heterosis. However, the quantitative trait mapping (QTL) conducted in previous studies with this design was mainly based on analysis of variance (ANOVA), composite interval or multiple interval mapping methods. These methodologies could not investigate all kinds of genetic effects, especially epistatic effects, simultaneously on the whole genome. In this study, with a statistical method for mapping epistatic QTL associated with heterosis using the recombinant inbred line (RIL)-based NCIII design, we conducted QTL mapping for nine agronomic traits of two elite hybrids to characterize the mode of gene action contributing to heterosis on a whole genomewide scale. In total, 23 main-effect QTL (M-QTL) and 23 digenic interactions in IJ (indica × japonica) hybrids, 11 M-QTL and 82 digenic interactions in II (indica × indica) hybrid QTLs were identified in the present study. The variation explained by individual M-QTL or interactions ranged from 2.3 to 11.0%. The number of digenic interactions and the total variation explained by interactions of each trait were larger than those of M-QTL. The augmented genetic effect ratio of most M-QTL and digenic interactions in (L1–L2) data of two backcross populations (L1 and L2) showed complete dominance or overdominance, and in (L1 + L2) data showed an additive effect. Our results indicated that the dominance, overdominance and epistatic effect were important in conditioning the genetic basis of heterosis of the two elite hybrids. The relative contributions of the genetic components varied with traits and the genetic basis of the two hybrids was different.

  3. Genomewide mapping reveals a combination of different genetic effects causing the genetic basis of heterosis in two elite rice hybrids.

    Science.gov (United States)

    Li, Lanzhi; He, Xiaohong; Zhang, Hongyan; Wang, Zhiming; Sun, Congwei; Mou, Tongmin; Li, Xinqi; Zhang, Yuanming; Hu, Zhongli

    2015-06-01

    North Carolina design III (NCIII) is one of the most powerful and widely used mating designs for understanding the genetic basis of heterosis. However, the quantitative trait mapping (QTL) conducted in previous studies with this design was mainly based on analysis of variance (ANOVA), composite interval or multiple interval mapping methods. These methodologies could not investigate all kinds of genetic effects, especially epistatic effects, simultaneously on the whole genome. In this study, with a statistical method for mapping epistatic QTL associated with heterosis using the recombinant inbred line (RIL)-based NCIII design, we conducted QTL mapping for nine agronomic traits of two elite hybrids to characterize the mode of gene action contributing to heterosis on a whole genomewide scale. In total, 23 main-effect QTL (M-QTL) and 23 digenic interactions in IJ (indica x japonica) hybrids, 11 M-QTL and 82 digenic interactions in II (indica x indica) hybrid QTLs were identified in the present study. The variation explained by individual M-QTL or interactions ranged from 2.3 to 11.0%. The number of digenic interactions and the total variation explained by interactions of each trait were larger than those of M-QTL. The augmented genetic effect ratio of most M-QTL and digenic interactions in (L1 - L2) data of two backcross populations (L1 and L2) showed complete dominance or overdominance, and in (L1 + L2) data showed an additive effect. Our results indicated that the dominance, overdominance and epistatic effect were important in conditioning the genetic basis of heterosis of the two elite hybrids. The relative contributions of the genetic components varied with traits and the genetic basis of the two hybrids was different.

  4. Effects of different rest intervals between antagonist paired sets on repetition performance and muscle activation.

    Science.gov (United States)

    Maia, Marianna F; Willardson, Jeffrey M; Paz, Gabriel A; Miranda, Humberto

    2014-09-01

    Recent evidence suggests that exercising the antagonist musculature acutely enhances subsequent performance for the agonist musculature. The purpose of this study was to examine the effects of different rest intervals between sets for exercises that involve antagonistic muscle groups, a technique referred to as antagonist paired sets (APS). Fifteen recreationally trained men were tested for knee extension (KE) exercise performance, with or without previous knee flexion (KF) exercise for the antagonist musculature. The following protocols were performed in random order with 10 repetition maximum loads for the KF and KE exercises: (a) traditional protocol (TP)-1 set of KE only to repetition failure; (b) paired sets with minimal allowable rest (PMR)-1 set of KF followed immediately by a set of KE; (c) P30-30-second rest between paired sets of KF and KE; (d) P1-1-minute rest between paired sets; (e) P3-3-minute rest between paired sets; and (f) P5-5-minute rest between paired sets. The number of repetitions performed and electromyographic (EMG) activity of vastus lateralis, vastus medialis (VM), and rectus femoris (RF) muscles were recorded during the KE set in each protocol. It was demonstrated that significantly greater KE repetitions were completed during the PMR, P30, and P1 protocols vs. the TP protocol. Significantly greater EMG activity was demonstrated for the RF muscle during the KE exercise in the PMR and P30 vs. the TP, P3, and P5, respectively. In addition, significantly greater EMG activity was demonstrated for the VM muscle during the PMR vs. all other protocols. The results of this study indicate that no rest or relatively shorter rest intervals (30 seconds and 1 minute) between APS might be more effective to elicit greater agonist repetition enhancement and muscle activation.

  5. Effectiveness of the GAEC standard of cross compliance Management of set aside on soil erosion control

    Directory of Open Access Journals (Sweden)

    Paolo Bazzoffi

    2011-08-01

    Full Text Available The GAEC standard Management of set aside is applied to arable lands subjected to set aside and kept non-cultivated throughout the year. The standard is also applied to other set aside areas eligible for direct payments. For the implementation of this Standard, the farmer must assure the presence of natural or artificial green cover on the surface throughout the year and adopt consistent agronomic practices as mowing, or other equivalent, in order to maintain the normal state of soil fertility, protect wildlife, prevent the formation of a potential inoculum of fires, especially during drought and prevent the spread of weeds. Up to the CAP Health Check the legislation on the set aside required the farmer to plough the soil by mid-May. Therefore, the natural vegetation cover could neither establish nor express its value against erosion throughout the year. Since mid 2004, cross compliance has banned ploughing of set aside surfaces. This novelty is very important in relation to the effectiveness of the standard in erosion control. In Italy there are only few studies carried out in the field that have measured the effect of set aside on soil erosion. The few existing experiments regarded the effect of set aside managed in accordance with the CAP dictates prior to the CAP Health Check. The results of case studies show very contrasting results regarding soil erosion on set aside plots managed through the annual ploughing in the period in which this rule remained in force. This finding can be explained by considering that most of soil erosion in the Mediterranean environment is determined by extreme events; so, set aside resulted ineffective in protecting the soil, when very erosive events occurred on bare soil (soil in seed bed condition after ploughing and harrowing or when the plant cover of soil was still scarce. In these conditions soil erosion rate resulted similar to that observed in the intensive cropping systems. On the contrary, for events

  6. Psychology of Agenda-Setting Effects. Mapping the Paths of Information Processing

    Directory of Open Access Journals (Sweden)

    Maxwell McCombs

    2014-01-01

    Full Text Available The concept of Need for Orientation introduced in the early years of agenda-setting research provided a psychological explanation for why agenda-setting effects occur in terms of what individuals bring to the media experience that determines the strength of these effects. Until recently, there had been no significant additions to our knowledge about the psychology of agenda-setting effects. However, the concept of Need for Orientation is only one part of the answer to the question about why agenda setting occurs. Recent research outlines a second way to answer the why question by describing the psychological process through which these effects occur. In this review, we integrate four contemporary studies that explicate dual psychological paths that lead to agenda-setting effects at the first and second levels. We then examine how information preferences and selective exposure can be profitably included in the agenda-setting framework. Complementing these new models of information processing and varying attention to media content and presentation cues, an expanded concept of psychological relevance, motivated reasoning goals (accuracy versus directional goals, and issue publics are discussed.

  7. Personal environmental control: Effects of pre-set conditions for heating and lighting on personal settings, task performance and comfort experience

    NARCIS (Netherlands)

    Korte, E.M. de; Spiekman, M.; Hoes-van Oeffelen, L.; Zande, B. van der; Vissenberg, G.; Huiskes, G.; Kuijt-Evers, L.F.M.

    2015-01-01

    The effects of pre-set environmental conditions of temperature and lighting on the preferred personal settings, comfort experience and task performance of office workers were investigated in an individually controlled workstation. Twenty subjects performed standardized tasks at a prototype workstati

  8. Neural basis of feature-based contextual effects on visual search behavior

    Directory of Open Access Journals (Sweden)

    Kelly eShen

    2012-01-01

    Full Text Available Searching for a visual object is known to be adaptable to context, and it is thought to result from the selection of neural representations distributed on a visual salience map, wherein stimulus-driven and goal-directed signals are combined. Here we investigated the neural basis of this adaptability by recording superior colliculus (SC neurons while three female rhesus monkeys (Macaca mulatta searched with saccadic eye movements for a target presented in an array of visual stimuli whose feature composition varied from trial to trial. We found that sensory-motor activity associated with distracters was enhanced or suppressed depending on the search array composition and that it corresponded to the monkey's search strategy, as assessed by the distribution of the occasional errant saccades. This feature-related modulation occurred independently from the saccade goal and facilitated the process of saccade target selection. We also observed feature-related enhancement in the activity associated with distracters that had been the search target during the previous session. Consistent with recurrent processing, both feature-related neuronal modulations occurred more than 60 ms after the onset of the visually evoked responses, and their near coincidence with the time of saccade target selection suggests that they are integral to this process. These results suggest that SC neuronal activity is shaped by the visual context as dictated by both stimulus-driven and goal-directed signals. Given the close proximity of the SC to the motor circuit, our findings suggest a direct link between perception and action and no need for distinct salience and motor maps.

  9. A Procedure for Constructing a Highly Localized and Syrmmetrical Bond Orbital Basis Set%π和σ体系彻底分离的高度定域的键轨道基组的建立

    Institute of Scientific and Technical Information of China (English)

    虞忠衡; 彭晓琦; 郭彦伸; 宣正乾

    2001-01-01

    高度定域的、对称的、键轨道基组的建立是一个多步的计算程序:(1)以定域片断轨道[Фk,Фi,φj]为基,对分子作有条件的RHF运算,算得FUL和DSI°态的片断分子轨道[Ф0l,Ф0n,Ф0m]和[Фl,Фn,Фm].在基组[Фk,Фi,φj]中,Фi∈双占据和空σ片断分子轨道(FMOs)组,φi∈πFMO组,Фk∈单占据σFMO组,它们都精确地定域在各自的片断内;(2)利用Ф0l与Фl间的重叠积分值(Sll>O.5),可以从DSI°态中,自动地选出Ns个对称的、由单占据轨道线性组合而成的分子轨道Ф0l=∑akФk(k=1,2,…,Ns).接着,用Ф0l取代FUL态中同类的、非对称轨道组Фl=∑aldФk(k=1,2,…,Ns);(3)以上述新的轨道组[Ф0l,Фn,Фm]为基(其中,Ф0l∈DSI0态,它们离域于整个分子;双占据及空σFMO组Фn和πFMO组Фm属于FUL态),按FUL态的条件,再次对分子作有条件的RHF运算,从中得到一组对称的、闭壳层正则FMOs,而且每一个FMO均有正确的电子占据数;(4)利用Perkin原理,将第3步所得的正则FMO组定域成一个对称的键轨道基组[Фl′,Фn′Фm′].在这个基组中,π体系Фm′与σ构架Фn′是彻底分离的,而且这两个轨道组始终精确地定域在各自的片断内.%A procedure for constructing a highly localized and symmetrical bond orbital basis set with the πsystems separated off from the σ frameworks has been developed. It is a four- step procedure: ( 1 )over the opened-shell localized fragment molecular orbital (FMO) basis set [φk, φi, φj] where φi ∈ doubly occ. And vacant σFMOs, φj ∈ πFMOs, and φk ∈ singly occ. FMOs, the conditional RHF computations provide each of the FUL and DSI° electronic states of a molecule, such as norbornadiene with a set of the closed-shell FMOs;(2) the symmetrical MOs, φ0l′= ∑ akl′ φk ( k = 1,2,…, Ns) which have delocalized over the whole molecule, in the DSI° substitutes for the

  10. Performance suppression from control procedures is not the basis of the Mozart effect.

    Science.gov (United States)

    Rideout, B E

    1999-12-01

    The suggestion by others that previous replications of the Mozart effect in this laboratory are due to suppression of arousal from a relaxation control procedure is inconsistent with our published data.

  11. Photovoltaic effects as the physical basis of a new generation of microelectromechanical sensors and systems (MEMS)

    Science.gov (United States)

    Oskolkov, Boris; Filonov, Oleg; Prussak, Nikolay

    2016-09-01

    The paper analyzes the prospects for the creation of a fundamentally new class of MEMS, which are based on the use of the photovoltaic effects of Dember, Kikoin - Noskov, photopiezoelectric effect in semiconductors for measuring various physical quantities. Different variants of designs of sensors, which are allowing their technical implementation without making fundamental changes in the existing technology have been reviewed. It is shown that the sensors based on photovoltaic effects are high-tech products, which is provided including extreme simplicity of the construction and technological route of their manufacture. An experiment proves the consistency was conducted photopiezoelectric effect and its use in sensor design based on it. The main problems that will require considerable effort on the part of developers and constructors of these products are likely to be associated with the processing of the output signal and increasing the sensitivity of the sensor to the measured physical quantities.

  12. Physiological and pharmacological basis for the ergogenic effects of growth hormone in elite sports.

    Science.gov (United States)

    Ehrnborg, Christer; Rosén, Thord

    2008-05-01

    Growth Hormone (GH) is an important and powerful metabolic hormone that is secreted in a pulsatile pattern from cells in the anterior pituitary, influenced by several normal and pathophysiological conditions. Human GH was first isolated in the 1950s and human derived cadaveric GH was initially used to treat patients with GH deficiency. However, synthetic recombinant GH has been widely available since the mid-1980s and the advent of this recombinant GH boosted the abuse of GH as a doping agent. Doping with GH is a well-known problem among elite athletes and among people training at gyms, but is forbidden for both medical and ethical reasons. It is mainly the anabolic and, to some extent, the lipolytic effects of GH that is valued by its users. Even though GH's rumour as an effective ergogenic drug among athletes, the effectiveness of GH as a single doping agent has been questioned during the last few years. There is a lack of scientific evidence that GH in supraphysiological doses has additional effects on muscle exercise performance other than those obtained from optimised training and diet itself. However, there might be synergistic effects if GH is combined with, for example, anabolic steroids, and GH seems to have positive effect on collagen synthesis. Regardless of whether or not GH doping is effective, there is a need for a reliable test method to detect GH doping. Several issues have made the development of a method for detecting GH doping complicated but a method has been presented and used in the Olympics in Athens and Turin. A problem with the method used, is the short time span (24-36 hours) from the last GH administration during which the test effectively can reveal doping. Therefore, out-of-competition testing will be crucial.However, work with different approaches to develop an alternative, reliable test is ongoing.

  13. Rebound effect of drugs: fatal risk of conventional treatment and pharmacological basis of homeopathic treatment

    Directory of Open Access Journals (Sweden)

    Marcus Zulian Teixeira

    2012-06-01

    Full Text Available The homeopathic model applies the secondary action or vital reaction of the organism as a therapeutic method and thus prescribes treatment by similitude, which consists in administering to ill individuals substances that cause similar symptoms in healthy individuals. The vital, homeostatic or paradoxical reaction of the organism might be explained scientifically by means of the rebound effect of modern drugs, which might cause fatal iatrogenic events after discontinuation of antipathic (a term used in alternative medicine for palliative treatment, also known as enantiopathic treatment. Although the rebound effect is studied by modern pharmacology, it is poorly communicated to and discussed among healthcare professionals, who are thus deprived of information needed for the safe management of modern drugs. This article presents an up-to-date review on the rebound effect of modern drugs that grounds the homeopathic principle of healing and calls the attention of doctors to this type of adverse effect that is usually unnoticed. The rebound effect of modern palliative drugs, which was pointed out by Hahnemann more than two centuries ago, might cause fatal adverse events and is illustrated by the examples of acetylsalicylic acid, anti-inflammatory agents, bronchodilators, antidepressants, statins, proton-pump inhibitors, etc. Although the rebound effect is expressed by a small fraction of (susceptible individuals and might be avoided by gradual tapering of antipathic drugs, it exhibits epidemiologic importance as a function of the massive use of such palliative drugs and the lack of knowledge in its regard.

  14. Basis Tensor Gauge Theory

    CERN Document Server

    Chung, Daniel J H

    2016-01-01

    We reformulate gauge theories in analogy with the vierbein formalism of general relativity. More specifically, we reformulate gauge theories such that their gauge dynamical degrees of freedom are local fields that transform linearly under the dual representation of the charged matter field. These local fields, which naively have the interpretation of non-local operators similar to Wilson lines, satisfy constraint equations. A set of basis tensor fields are used to solve these constraint equations, and their field theory is constructed. A new local symmetry in terms of the basis tensor fields is used to make this field theory local and maintain a Hamiltonian that is bounded from below. The field theory of the basis tensor fields is what we call the basis tensor gauge theory.

  15. Possible Pharmacological Basis for Antithrombotic Effect of Glycyrrhiza Glabra in Sprague Dawley Rats

    Directory of Open Access Journals (Sweden)

    Jain M.

    2009-07-01

    Full Text Available It has been previously identified that 3-aryl comarin derivative, GU-7 isolated from Liquorice posses Antiplatelet activity. It inhibits platelet aggregation by increasing intraplatelet cyclic AMP concentration. Here we report the in-vivo effects of extract of Glycyrrhiza glabra and also the combined effect with Vitamin K and Heparin. Extract of Glycyrrhiza glabra increased the bleeding time when given in the doses of 180 mg/kg and 360 mg/kg. Blood loss was evaluated 60 minute later as a function of absorbance at 540 nm due to hemoglobin content in water solution. Altogether data indicates that Glycyrrhiza glabra is an effective anti thrombotic agent in vivo, which may account for its known pharmacological properties.

  16. Understanding the Scientific Basis of Electrocaloric Effect in Defects Modified Ferroelectric Polymers

    Science.gov (United States)

    2014-12-19

    forms including thin films , bulk ceramics (including thick films multilayer ceramic capacitors (MLCC)), and single crystals. Large T and S have...Zhang. Giant electrocaloric effect in BaZr0. 2Ti0. 8O3 thick film , Applied Physics Letters, (10 2014): 152908. doi: Xiang-zhong Chen, Xiao-shi...Jeong, , Shujun Zhang, , Yue Zhou, , Wen-Zhu Shao, , Liang Zhen, , Q. M. Zhang. Giant electrocaloric effect in BaZr0.2Ti0.8O3 thick film , Applied

  17. The Effectiveness of Using a Video iPod as a Prompting Device in Employment Settings

    Science.gov (United States)

    Van Laarhoven, Toni; Johnson, Jesse W.; Van Laarhoven-Myers, Traci; Grider, Kristin L.; Grider, Katie M.

    2009-01-01

    The purpose of this study was to evaluate the effectiveness of using a video iPod as a prompting device for teaching three job-related tasks to a young man with developmental disabilities in a community-based employment setting. The effectiveness of the prompting device was evaluated using a multiple probe across behaviors design. Results…

  18. Effects of religious setting on cooperative behaviour. A case study from Mauritius

    DEFF Research Database (Denmark)

    Xygalatas, Dimitris

    2012-01-01

    report on the results of a field experiment in Mauritius examining the effects of religious environments on cooperation in a naturalistic setting. These results were consistent with previous findings that religious cues increase cooperation. Importantly, this effect was not dependent on degrees of prior...

  19. Exposure: A New Decision Metric for Selecting Effective Sets of Security Upgrades

    Science.gov (United States)

    2015-01-01

    Sets of Security Upgrades Kevin E. Burns Jason A. Dechant J. Darrell Morgeson Yazmin Seda -Sanabria Enrique E. Matheu January 2015...Darrell Morgeson Yazmin Seda -Sanabria Enrique E. Matheu January 2015 USSD will insert footer text here EXPOSURE: A NEW DECISION...METRIC FOR SELECTING EFFECTIVE SETS OF SECURITY UPGRADES Kevin E. Burns, PhD1 James D. Morgeson2 Jason A. Dechant, PhD3 Yazmin Seda -Sanabria4

  20. Effects of setting creative goals of different specificity on judged creativity of the product

    OpenAIRE

    Čorko, Irena; Vranić, Andrea

    2005-01-01

    The study examined the effect of setting creative goals of different specificity on judged creativity of the product. Female psychology students (N=47) were divided in 3 groups. Experimental task was to make a collage. Groups differed in the level of specificity of the given goal. Collages were judged by 11 judges using the consensual assessment technique. Factor analysis of these judgments confirmed 2 orthogonal factors: creativity and technical goodness. Results show that setting a specific...

  1. Determining Relative Importance and Effective Settings for Genetic Algorithm Control Parameters.

    Science.gov (United States)

    Mills, K L; Filliben, J J; Haines, A L

    2015-01-01

    Setting the control parameters of a genetic algorithm to obtain good results is a long-standing problem. We define an experiment design and analysis method to determine relative importance and effective settings for control parameters of any evolutionary algorithm, and we apply this method to a classic binary-encoded genetic algorithm (GA). Subsequently, as reported elsewhere, we applied the GA, with the control parameter settings determined here, to steer a population of cloud-computing simulators toward behaviors that reveal degraded performance and system collapse. GA-steered simulators could serve as a design tool, empowering system engineers to identify and mitigate low-probability, costly failure scenarios. In the existing GA literature, we uncovered conflicting opinions and evidence regarding key GA control parameters and effective settings to adopt. Consequently, we designed and executed an experiment to determine relative importance and effective settings for seven GA control parameters, when applied across a set of numerical optimization problems drawn from the literature. This paper describes our experiment design, analysis, and results. We found that crossover most significantly influenced GA success, followed by mutation rate and population size and then by rerandomization point and elite selection. Selection method and the precision used within the chromosome to represent numerical values had least influence. Our findings are robust over 60 numerical optimization problems.

  2. Rosetta: an operator basis translator for standard model effective field theory

    Energy Technology Data Exchange (ETDEWEB)

    Falkowski, Adam [Universite Paris-Sud, Laboratoire de Physique Theorique, Bat. 210, Orsay (France); Fuks, Benjamin [Universite de Strasbourg/CNRS-IN2P3, Departement Recherches Subatomiques, Institut Pluridisciplinaire Hubert Curien, Strasbourg (France); Mawatari, Kentarou [Theoretische Natuurkunde and IIHE/ELEM, Vrije Universiteit Brussel, and International Solvay Institutes, Brussels (Belgium); Mimasu, Ken; Sanz, Veronica [University of Sussex, Department of Physics and Astronomy, Brighton (United Kingdom); Riva, Francesco [CERN, Theory Division, Geneva (Switzerland)

    2015-12-15

    We introduce Rosetta, a program allowing for the translation between different bases of effective field theory operators. We present the main functions of the program and provide an example of usage. One of the Lagrangians which Rosetta can translate into has been implemented into FeynRules, which allows Rosetta to be interfaced into various high-energy physics programs such as Monte Carlo event generators. In addition to popular bases choices, such as the Warsaw and Strongly Interacting Light Higgs bases already implemented in the program, we also detail how to add new operator bases into the Rosetta package. In this way, phenomenological studies using an effective field theory framework can be straightforwardly performed. (orig.)

  3. Rosetta: an operator basis translator for standard model effective field theory

    Energy Technology Data Exchange (ETDEWEB)

    Falkowski, Adam [Laboratoire de Physique Théorique, Bat. 210, Université Paris-Sud, 91405, Orsay (France); Fuks, Benjamin [Département Recherches Subatomiques, Institut Pluridisciplinaire Hubert Curien, Université de Strasbourg/CNRS-IN2P3, 23 rue du Loess, 67037, Strasbourg (France); Mawatari, Kentarou [Theoretische Natuurkunde and IIHE/ELEM, Vrije Universiteit Brussel, and International Solvay Institutes, Pleinlaan 2, 1050, Brussels (Belgium); Mimasu, Ken, E-mail: k.mimasu@sussex.ac.uk [Department of Physics and Astronomy, University of Sussex, BN1 9QH, Brighton (United Kingdom); Riva, Francesco [CERN, Theory Division, 1211, Geneva (Switzerland); Sanz, Verónica [Department of Physics and Astronomy, University of Sussex, BN1 9QH, Brighton (United Kingdom)

    2015-12-10

    We introduce Rosetta, a program allowing for the translation between different bases of effective field theory operators. We present the main functions of the program and provide an example of usage. One of the Lagrangians which Rosetta can translate into has been implemented into FeynRules, which allows Rosetta to be interfaced into various high-energy physics programs such as Monte Carlo event generators. In addition to popular bases choices, such as the Warsaw and Strongly Interacting Light Higgs bases already implemented in the program, we also detail how to add new operator bases into the Rosetta package. In this way, phenomenological studies using an effective field theory framework can be straightforwardly performed.

  4. Rosetta: an operator basis translator for Standard Model effective field theory

    CERN Document Server

    Falkowski, Adam; Mawatari, Kentarou; Mimasu, Ken; Riva, Francesco; sanz, Verónica

    2015-01-01

    We introduce Rosetta, a program allowing for the translation between different bases of effective field theory operators. We present the main functions of the program and provide an example of usage. One of the bases which Rosetta can translate into has been implemented into FeynRules, which allows Rosetta to be interfaced into various high-energy physics programs such as Monte Carlo event generators. In addition to popular bases choices, such as the Warsaw and Strongly Interacting Light Higgs bases already implemented in the program, we also detail how to add new operator bases into the Rosetta package. In this way, phenomenological studies using an effective field theory framework can be straightforwardly performed.

  5. Towards understanding of heat effects in metallic glasses on the basis of macroscopic shear elasticity

    Science.gov (United States)

    Mitrofanov, Y. P.; Wang, D. P.; Makarov, A. S.; Wang, W. H.; Khonik, V. A.

    2016-03-01

    It is shown that all heat effects taking place upon annealing of a metallic glass within the glassy and supercooled liquid states, i.e. heat release below the glass transition temperature and heat absorption above it, as well as crystallization-induced heat release, are related to the macroscopic shear elasticity. The underlying physical reason can be understood as relaxation in the system of interstitialcy-type ”defects” (elastic dipoles) frozen-in from the melt upon glass production.

  6. Can we obtain a "new femtoscopy" on the basis of electromagnetic effects?

    CERN Document Server

    Rybicki, Andrzej; Kielbowicz, Miroslaw; Davis, Nikolaos; Ozvenchuk, Vitalii

    2016-01-01

    We review our studies of spectator-induced electromagnetic (EM) effects on charged pion emission in ultrarelativistic heavy ion collisions. These effects are found to consist in the electromagnetic {charge splitting} of pion directed flow as well as very large distortions in spectra and ratios of produced charged particles. As it emerges from our analysis, they offer sensitivity to the actual distance $d_E$ between the pion formation zone at freeze-out and the spectator matter. As a result, this gives a new possibility of studying the space-time evolution of dense and hot matter created in the course of the collision. Having established that $d_E$ traces the longitudinal evolution of the system and therefore rapidly decreases as a function of pion rapidity, we investigate the latter finding in view of pion feed-over from intermediate resonance production. As a result we obtain a first estimate of the pion decoupling time from EM effects which we compare to existing HBT data. We conclude that spectator-induced...

  7. Effects of Image and Layered Structure on Web Search Performance -Evaluation on the Basis of Movement Distance of Mouse Pointer-

    OpenAIRE

    Murata, Atsuo; Hayami, Takehito; Moriwaka, Makoto; Takahashi, Rina

    2009-01-01

    The aim of this paper was to explore the effects of image addition and layered structure on Web search performance on the basis of the search time and the movement trajectory of mouse pointer. The difference of search characteristics between young and older adults was also examined. Older adults tended to take more time to search for the linked item especially when the layered structure was deep. For the deep layered structure, both young and older adults allocate more time to think which ite...

  8. A positron emission tomography study of the neural basis of informational and energetic masking effects in speech perception

    Science.gov (United States)

    Scott, Sophie K.; Rosen, Stuart; Wickham, Lindsay; Wise, Richard J. S.

    2004-02-01

    Positron emission tomography (PET) was used to investigate the neural basis of the comprehension of speech in unmodulated noise (``energetic'' masking, dominated by effects at the auditory periphery), and when presented with another speaker (``informational'' masking, dominated by more central effects). Each type of signal was presented at four different signal-to-noise ratios (SNRs) (+3, 0, -3, -6 dB for the speech-in-speech, +6, +3, 0, -3 dB for the speech-in-noise), with listeners instructed to listen for meaning to the target speaker. Consistent with behavioral studies, there was SNR-dependent activation associated with the comprehension of speech in noise, with no SNR-dependent activity for the comprehension of speech-in-speech (at low or negative SNRs). There was, in addition, activation in bilateral superior temporal gyri which was associated with the informational masking condition. The extent to which this activation of classical ``speech'' areas of the temporal lobes might delineate the neural basis of the informational masking is considered, as is the relationship of these findings to the interfering effects of unattended speech and sound on more explicit working memory tasks. This study is a novel demonstration of candidate neural systems involved in the perception of speech in noisy environments, and of the processing of multiple speakers in the dorso-lateral temporal lobes.

  9. A novel nonintrusive method to resolve the thermal dome effect of pyranometers: Instrumentation and observational basis

    Science.gov (United States)

    Ji, Qiang; Tsay, Si-Chee

    2010-04-01

    A new method for improving the ground-based pyranometer measurements of solar irradiance has been employed during the East Asian Study of Tropospheric Aerosols and Impact on Regional Climate field experiment, Asian Monsoon Year in China in 2008. Depending on the temperature difference between its detector and domes, a pyranometer's thermal dome effect (TDE) can vary from a few W m-2 at night to over tens of W m-2 during daytime. Yet in traditional calibration procedures only a single calibration constant is determined, and consequently TDE is misrepresented. None of the methods that have been documented in the literature can capture TDE nonintrusively using the same instrument. For example, although adding a temperature sensor to the detector assembly is straightforward, attaching any sensor on a dome is intrusive and will affect its overall optical and physical properties. Furthermore, in response to the solar elevation and atmospheric variables, the dome temperature distribution is both dynamic and uneven, which makes it exceedingly difficult for locating a representative point on the dome for measuring TDE. However, the effective-dome-temperature is proportional to the pressure of the air trapped between the outer and the inner domes; therefore with a minor modification to a pyranometer, we can utilize the ideal gas law to gauge TDE without affecting the domes. Pyranometers can become climate-quality instruments once their TDE are nonintrusively determined.

  10. Veterinary education: a basis for good governance leading to effective veterinary services.

    Science.gov (United States)

    Sabin, E A; DeHaven, W R

    2012-08-01

    Veterinary education serves as the foundation on which a country can build effective Veterinary Services (VS). In addition, an appropriately well-educated animal health workforce will be better poised to actively participate in and advance good governance practices. Good governance, in turn, will lead to improved animal and veterinary public heath infrastructures and help advance economic development across the globe. A crucial first step in establishing a strong educational foundation is to define minimum competencies for both public- and private-practice veterinarians to perform veterinary service tasks. Defining minimum competencies will also assist veterinary education establishments (VEEs) in developing and implementing curricula to allow graduates to achieve those competencies. Incorporating veterinary educational prerequisites and requirements into governance documents that regulate VS will help to ensure that those who deliver VS have an adequate knowledge and skills base to do so. Public-private partnerships may be particularly effective in designing and implementing curricula that address defined minimum competencies and assure the quality of VEEs. Through these partnerships, a system of continuous quality improvement is established that embodies the qualities essential to good governance practices. Such practices will ultimately strengthen national VS, better protect animal and public health, and ensure food security.

  11. Cholinergic basis of memory-strengthening effect of Foeniculum vulgare Linn.

    Science.gov (United States)

    Joshi, Hanumanthachar; Parle, Milind

    2006-01-01

    Alzheimer's disease is a neurodegenerative disorder associated with a decline in cognitive abilities. Dementia is one of the age-related mental problems and a characteristic symptom of Alzheimer's disease. Nootropic agents are used in situations where there is organic disorder in learning abilities. The present work was undertaken to assess the potential of Foeniculum vulgare Linn. extract as a nootropic and anticholinesterase agent in mice. Methanolic extract of the whole plant of F. vulgare Linn. administered for eight successive days ameliorated the amnesic effect of scopolamine (0.4 mg/kg) and aging- induced memory deficits in mice. The passive avoidance paradigm served as the exteroceptive behavioral model for assessing memory. F. vulgare extract increased step-down latency and acetylcholinesterase inhibition in mice significantly. Hence, F. vulgare can be employed in treatment of cognitive disorders such as dementia and Alzheimer's disease.

  12. [Effectiveness and safety of probiotics in children on the basis of clinical trials].

    Science.gov (United States)

    Kamińska, Ewa

    2012-01-01

    Probiotics may be helpful if they are used according to current medical knowledge based on the results of properly designed and well-conducted clinical trials. Their effects depend on the specific strain and defined dose of the probiotic microorganism, and should not be extrapolated on other, even closely related strains. Meta-analyses of randomized clinical trials performed in children showed the greatest probiotic efficacy of Lactobacillus rhamnosus GG (LGG) and Saccharomyces boulardii strains in the treatment of acute viral infectious diarrhea and in prevention of non-difficile antibiotic associated-diarrhea (AAD). The clinical efficacy of probiotics in other indications in children has not been substantiated until now, however the results of some clinical trials (e.g. in necrotizing enterocolitis (NEC) or atopic dermatitis) are promising. When using probiotics, it is necessary to rely on the results of well-designed clinical trials, not on commercials. This paper provides information based on recent knowledge concerning the efficacy and safety of probiotics according to the results of clinical trials performed in children.

  13. Defining the Effects of Television on the Body Image on the basis of Adolescents’ Opinions

    Directory of Open Access Journals (Sweden)

    Berrin Dinç

    2010-10-01

    Full Text Available This study aimed to determine the effects of television on the body images of the adolescents at high school. In the study, mixed method was used. Out of 1222 high school students, who completed the “Scale of Satisfaction from Body Parts and Features”, 36 students participated in the study according to their scores from this scale. Qualitative data of the study was collected through semi-structured interviews and the interview data was analyzed descriptively. The results of the study revealed that the majority of the adolescents were satisfied with their bodies, yet the males reported more satisfaction than the females. Furthermore, it was seen that the adolescents emulated the ideal body types and features on television that they wanted to have or they did not have and they sometimes tried to resemble these. Moreover, it was determined that most of the adolescents compared themselves with the ideal body images on TV and they sometimes experienced disappointment and pessimism.

  14. Cost-effective synthesis of environmentally benign materials on the basis of poly-3-hydroxybutyrate

    Directory of Open Access Journals (Sweden)

    H. Häberlein

    2005-06-01

    Full Text Available As an example for an environmentally benign and low-cost material we prepared blends from 1. copolyester-urethanes (PEU and 2. cellulose acetate recycling material (CAR. The copolyester-urethanes were prepared by joining blocks of alpha, omega-(poly-(R-3-hydroxybutyrate-diol and poly-butylenglycol-adipate-diol with hexamethylene diisocyanate. Fibrous CAR was transformed into a short-fiber felt by textile technology and calendared into the PEU melt. The processing of the blends was done at 80 - 100 °C mainly by injection molding. The mechanical properties of the tough-elastic materials were studied with respect to the influence of the PEU composition and the ratio of CAR admixture. The starting materials, (R-PHB and cellulose derivatives are obtained from agrarian resources. Therefore, the resulting polymers are stable under conditions of usage, yet readily bio-degradable on soil deposition. Mixing with cellulose acetate waste material allows for cost-effective production of such blends.

  15. Visual search for emotional expressions: Effect of stimulus set on anger and happiness superiority.

    Science.gov (United States)

    Savage, Ruth A; Becker, Stefanie I; Lipp, Ottmar V

    2016-01-01

    Prior reports of preferential detection of emotional expressions in visual search have yielded inconsistent results, even for face stimuli that avoid obvious expression-related perceptual confounds. The current study investigated inconsistent reports of anger and happiness superiority effects using face stimuli drawn from the same database. Experiment 1 excluded procedural differences as a potential factor, replicating a happiness superiority effect in a procedure that previously yielded an anger superiority effect. Experiments 2a and 2b confirmed that image colour or poser gender did not account for prior inconsistent findings. Experiments 3a and 3b identified stimulus set as the critical variable, revealing happiness or anger superiority effects for two partially overlapping sets of face stimuli. The current results highlight the critical role of stimulus selection for the observation of happiness or anger superiority effects in visual search even for face stimuli that avoid obvious expression related perceptual confounds and are drawn from a single database.

  16. Setting temperature effect in polycrystalline exchange-biased IrMn/CoFe bilayers

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Outon, L. E.; Araujo Filho, M. S.; Araujo, R. E.; Ardisson, J. D.; Macedo, W. A. A. [Laboratorio de Fisica Aplicada, Centro de Desenvolvimento da Tecnologia Nuclear, 31270-901 Belo Horizonte, MG (Brazil)

    2013-05-07

    We study the effect of atomic interdiffusion on the exchange bias of polycrystalline IrMn/({sup 57}Fe + CoFe) multilayers due to the thermal setting process of exchange coupling during field annealing. Depth-resolved {sup 57}Fe conversion electron Moessbauer spectroscopy was used to quantify atomic interdiffusion. Vibrating sample magnetometry was used to monitor the variation of exchange bias and magnetisation. It was found that interface sharpness is only affected above {approx}350 Degree-Sign C. Three different stages for the setting of exchange bias can be inferred from our results. At the lower setting temperatures (up to 350 Degree-Sign C), the effect of field annealing involves alignment of spins and interfacial coupling due to the setting of both antiferromagnetic (AF) bulk and interface without significant interdiffusion. At a second stage (350-450 Degree-Sign C), where AF ordering dominates over diffusion effects, atomic migration and increased setting of AF spins co-exist to produce a peak in exchange bias field and coercivity. On a third stage (>450 Degree-Sign C), severe chemical intermixing reduces significantly the F/AF coupling.

  17. Setting temperature effect in polycrystalline exchange-biased IrMn/CoFe bilayers

    Science.gov (United States)

    Fernandez-Outon, L. E.; Araújo Filho, M. S.; Araújo, R. E.; Ardisson, J. D.; Macedo, W. A. A.

    2013-05-01

    We study the effect of atomic interdiffusion on the exchange bias of polycrystalline IrMn/(57Fe + CoFe) multilayers due to the thermal setting process of exchange coupling during field annealing. Depth-resolved 57Fe conversion electron Mössbauer spectroscopy was used to quantify atomic interdiffusion. Vibrating sample magnetometry was used to monitor the variation of exchange bias and magnetisation. It was found that interface sharpness is only affected above ˜350 °C. Three different stages for the setting of exchange bias can be inferred from our results. At the lower setting temperatures (up to 350 °C), the effect of field annealing involves alignment of spins and interfacial coupling due to the setting of both antiferromagnetic (AF) bulk and interface without significant interdiffusion. At a second stage (350-450 °C), where AF ordering dominates over diffusion effects, atomic migration and increased setting of AF spins co-exist to produce a peak in exchange bias field and coercivity. On a third stage (>450 °C), severe chemical intermixing reduces significantly the F/AF coupling.

  18. Endocannabinoid system and psychiatry: in search of a neurobiological basis for detrimental and potential therapeutic effects

    Directory of Open Access Journals (Sweden)

    Eva M Marco

    2011-10-01

    Full Text Available Public concern on mental health has noticeably increased given the high prevalence of neuropsychiatric disorders. Cognition and emotionality are the most affected functions in neuropsychiatric disorders, i.e. anxiety disorders, depression and schizophrenia. In this review, most relevant literature on the role of the endocannabinoid (eCB system in neuropsychiatric disorders will be presented. Evidence from clinical and animal studies is provided for the participation of CB1 and CB2 receptors (CB1R and CB2R in the above mentioned neuropsychiatric disorders. CBRs are crucial in some of the emotional and cognitive impairments reported, although more research is required to understand the specific role of the eCB system in neuropsychiatric disorders. Cannabidiol (CBD, the main non-psychotropic component of the Cannabis sativa plant, has shown therapeutic potential in several neuropsychiatric disorders. Although further studies are needed, recent studies indicate that CBD therapeutic effects may partially depend on facilitation of eCB-mediated neurotransmission. Last but not least, this review includes recent findings on the role of the eCB system in eating disorders. A deregulation of the eCB system has been proposed to be in the bases of several neuropsychiatric disorders, including eating disorders. Cannabis consumption has been related to the appearance of psychotic symptoms and schizophrenia. In contrast, the pharmacological manipulation of this eCB system has been proposed as a potential strategy for the treatment of anxiety disorders, depression, and anorexia nervosa. In conclusion, the eCB system plays a critical role in psychiatry; however, detrimental consequences of manipulating this endogenous system cannot be underestimated over the potential and promising perspectives of its therapeutic manipulation.

  19. Endocannabinoid system and psychiatry: in search of a neurobiological basis for detrimental and potential therapeutic effects.

    Science.gov (United States)

    Marco, Eva M; García-Gutiérrez, María S; Bermúdez-Silva, Francisco-Javier; Moreira, Fabricio A; Guimarães, Francisco; Manzanares, Jorge; Viveros, María-Paz

    2011-01-01

    Public concern on mental health has noticeably increased given the high prevalence of neuropsychiatric disorders. Cognition and emotionality are the most affected functions in neuropsychiatric disorders, i.e., anxiety disorders, depression, and schizophrenia. In this review, most relevant literature on the role of the endocannabinoid (eCB) system in neuropsychiatric disorders will be presented. Evidence from clinical and animal studies is provided for the participation of CB1 and CB2 receptors (CB1R and CB2R) in the above mentioned neuropsychiatric disorders. CBRs are crucial in some of the emotional and cognitive impairments reported, although more research is required to understand the specific role of the eCB system in neuropsychiatric disorders. Cannabidiol (CBD), the main non-psychotropic component of the Cannabis sativa plant, has shown therapeutic potential in several neuropsychiatric disorders. Although further studies are needed, recent studies indicate that CBD therapeutic effects may partially depend on facilitation of eCB-mediated neurotransmission. Last but not least, this review includes recent findings on the role of the eCB system in eating disorders. A deregulation of the eCB system has been proposed to be in the bases of several neuropsychiatric disorders, including eating disorders. Cannabis consumption has been related to the appearance of psychotic symptoms and schizophrenia. In contrast, the pharmacological manipulation of this eCB system has been proposed as a potential strategy for the treatment of anxiety disorders, depression, and anorexia nervosa. In conclusion, the eCB system plays a critical role in psychiatry; however, detrimental consequences of manipulating this endogenous system cannot be underestimated over the potential and promising perspectives of its therapeutic manipulation.

  20. Spectroscopic investigations on NO+(X1∑+, a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions

    Institute of Scientific and Technical Information of China (English)

    Zhang Jin-Ping; Cheng Xin-Lu; Zhang Hong; Yang Xiang-Dong

    2011-01-01

    Three low-lying electronic states (X1∑+, a3∑+, and A1Ⅱ) of NO+ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO+(X1∑+, a3∑+, A1Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters Re, De, ωe, ωeXe, αe, Be, and D0 are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schr(o)dinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO+(X1∑+, a3∑+, A1Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0)for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.

  1. Key components of effective collaborative goal setting in the chronic care encounter.

    Science.gov (United States)

    Bigi, Sarah

    2014-01-01

    Collaborative goal setting in patient-provider communication with chronic patients is the phase in which--after collecting the data regarding the patient's health--it is necessary to make a decision regarding the best therapy and behaviors the patient should adopt until the next encounter. Although it is considered a pivotal phase of shared decision making, there remain a few open questions regarding its components and its efficacy: What are the factors that improve or impede agreement on treatment goals and strategies?; What are the 'success conditions' of collaborative goal setting?; How can physicians effectively help patients make their preferences explicit and then co-construct with them informed preferences to help them reach their therapeutic goals? Using the theoretical framework of dialogue types, an approach developed in the field of Argumentation Theory, it will be possible to formulate hypotheses on the success conditions' and effects on patient commitment of collaborative goal setting.

  2. Beyond main effects of gene-sets: Harsh parenting moderates the association between a dopamine gene-set and child externalizing behavior

    OpenAIRE

    Windhorst, D.A.; Mileva, V.R.; Rippe, R.C.A.; Tiemeier, H; Jaddoe, V. W. V.; Verhulst, F. C.; IJzendoorn, van, M.H.; Bakermans, M.J.

    2016-01-01

    Abstract Background In a longitudinal cohort study, we investigated the interplay of harsh parenting and genetic variation across a set of functionally related dopamine genes, in association with children's externalizing behavior. This is one of the first studies to employ gene‐based and gene‐set approaches in tests of Gene by Environment (G × E) effects on complex behavior. This approach can offer an important alternative or complement to candidate gene and genome‐wide environmental interact...

  3. Beyond main effects of gene‐sets: harsh parenting moderates the association between a dopamine gene‐set and child externalizing behavior

    OpenAIRE

    2016-01-01

    Abstract Background In a longitudinal cohort study, we investigated the interplay of harsh parenting and genetic variation across a set of functionally related dopamine genes, in association with children's externalizing behavior. This is one of the first studies to employ gene‐based and gene‐set approaches in tests of Gene by Environment (G × E) effects on complex behavior. This approach can offer an important alternative or complement to candidate gene and genome‐wide environmental interact...

  4. Effect of Weather on Agricultural Futures Markets on the Basis of DCCA Cross-Correlation Coefficient Analysis

    Science.gov (United States)

    Cao, Guangxi; He, Cuiting; Xu, Wei

    2016-03-01

    This study investigates the correlation between weather and agricultural futures markets on the basis of detrended cross-correlation analysis (DCCA) cross-correlation coefficients and q-dependent cross-correlation coefficients. In addition, detrended fluctuation analysis (DFA) is used to measure extreme weather and thus analyze further the effect of this condition on agricultural futures markets. Cross-correlation exists between weather and agricultural futures markets on certain time scales. There are some correlations between temperature and soybean return associated with medium amplitudes. Under extreme weather conditions, weather exerts different influences on different agricultural products; for instance, soybean return is greatly influenced by temperature, and weather variables exhibit no effect on corn return. Based on the detrending moving-average cross-correlation analysis (DMCA) coefficient and DFA regression results are similar to that of DCCA coefficient.

  5. Family Assessment in K-12 Settings: Understanding Family Systems to Provide Effective, Collaborative Services

    Science.gov (United States)

    Eppler, Christie; Weir, Sarah

    2009-01-01

    Professional school counselors, school psychologists, and other professionals working in K-12 settings have a complex job of meeting the needs of all students. Often, referral to outside counseling is necessary; however, an effective and comprehensive counseling model advocates for school mental health professionals to employ a wide variety of…

  6. The Effects of Framing Vocational Choices on Young Adults' Sets of Career Options

    Science.gov (United States)

    Feldman, Daniel C.; Whitcomb, Kathleen M.

    2005-01-01

    Purpose: The present paper examines the effects of two decision-framing inductions on young adults' set of career options: first, whether young adults use abilities or interests as the grounds for their vocational choices and, second, whether young adults approach the decision-making task by including all career options to which they feel…

  7. Viscosity of Dysphagia-Oriented Cold-Thickened Beverages: Effect of Setting Time at Refrigeration Temperature

    Science.gov (United States)

    Kim, Sung-Gun; Yoo, Byoungseung

    2015-01-01

    Background: Although extensive literature is available on the viscosity of thickened beverages with food thickeners, no attempt has been made to study the effect of setting time on the viscosity of pudding-like cold-thickened beverages with xanthan gum (XG)-based thickeners by using a rheometer. In particular, it is of considerable practical…

  8. The Sheffield experiment: the effects of centralising accident and emergency services in a large urban setting

    OpenAIRE

    Simpson, A.; Wardrope, J; Burke, D

    2001-01-01

    Objectives—To assess the effects of centralisation of accident and emergency (A&E) services in a large urban setting. The end points were the quality of patient care judged by time to see a doctor or nurse practitioner, time to admission and the cost of the A&E service as a whole.

  9. The Effects of Analytic Corrections and Revisions on College Composition Students in a Portfolio Assessment Setting.

    Science.gov (United States)

    Boyden-Knudsen, Teresa

    The purpose of this study was to investigate the effects of analytic corrections and revisions on college composition students working in a portfolio assessment setting. Subjects were 19 community college students enrolled in a transfer-level class in composition. Three of these students were from the English as a Second Language/immigrant/refugee…

  10. Effects of acute restraint stress on set-shifting and reversal learning in male rats.

    Science.gov (United States)

    Thai, Chester A; Zhang, Ying; Howland, John G

    2013-03-01

    Exposure to acute stress alters cognition; however, few studies have examined the effects of acute stress on executive functions such as behavioral flexibility. The goal of the present experiments was to determine the effects of acute periods of stress on two distinct forms of behavioral flexibility: set-shifting and reversal learning. Male Sprague-Dawley rats were trained and tested in an operant-chamber-based task. Some of the rats were exposed to acute restraint stress (30 min) immediately before either the set-shifting test day or the reversal learning test day. Acute stress had no effect on set-shifting, but it significantly facilitated reversal learning, as assessed by both trials to criterion and total errors. In a second experiment, the roles of glucocorticoid (GR) and mineralocorticoid receptors (MR) in the acute-stress-induced facilitation of reversal learning were examined. Systemic administration of the GR-selective antagonist RU38486 (10 mg/kg) or the MR-selective antagonist spironolactone (50 mg/kg) 30 min prior to acute stress failed to block the facilitation on reversal learning. The present results demonstrate a dissociable effect of acute stress on set-shifting and reversal learning and suggest that the facilitation of reversal learning by acute stress may be mediated by factors other than corticosterone.

  11. Documenting the Implementation and Effects of Positive Behavior Support in an Alternative Educational Setting

    Science.gov (United States)

    Adolphson, S. Lillian

    2013-01-01

    Positive behavior support (PBS) is a preventative and proactive system of managing behavior that is being used in the United States and other countries. Positive behavior support has been successfully implemented in typical school settings for students with and without disabilities. However, research documenting the implementation and effects of…

  12. Effect of sublethal preculturing on the survival of probiotics and metabolite formation in set-yoghurt

    NARCIS (Netherlands)

    Settachaimongkon, S.; Valenberg, van H.J.F.; Winata, V.; Wang, X.; Nout, M.J.R.; Hooijdonk, van A.C.M.; Zwietering, M.H.; Smid, E.J.

    2015-01-01

    The objective of this study was to investigate the effect of preculturing of Lactobacillus rhamnosus GG and Bifidobacterium animalis subsp. lactis BB12 under sublethal stress conditions on their survival and metabolite formation in set-yoghurt. Prior to co-cultivation with yoghurt starters in milk,

  13. The Effects of Check-In/Check-Out on Kindergarten Students in an Urban Setting

    Science.gov (United States)

    Sobalvarro, Adriana; Graves, Scott L., Jr.; Hughes, Tammy

    2016-01-01

    The purpose of this project was to investigate the effectiveness of Check-in/Check-out (CICO), a targeted behavioral intervention, on reducing the problem behaviors of kindergarten students in an urban setting. Participants were referred by their teacher for exhibiting disruptive classroom behaviors, which resulted in classroom removal. Results…

  14. Effects of Crew Resource Management Training on Medical Errors in a Simulated Prehospital Setting

    Science.gov (United States)

    Carhart, Elliot D.

    2012-01-01

    This applied dissertation investigated the effect of crew resource management (CRM) training on medical errors in a simulated prehospital setting. Specific areas addressed by this program included situational awareness, decision making, task management, teamwork, and communication. This study is believed to be the first investigation of CRM…

  15. An Exploration of the Effectiveness of an Audit Simulation Tool in a Classroom Setting

    Science.gov (United States)

    Zelin, Robert C., II

    2010-01-01

    The purpose of this study was to examine the effectiveness of using an audit simulation product in a classroom setting. Many students and professionals feel that a disconnect exists between learning auditing in the classroom and practicing auditing in the workplace. It was hoped that the introduction of an audit simulation tool would help to…

  16. Examining the Effectiveness of Team-Based Learning (TBL) in Different Classroom Settings

    Science.gov (United States)

    Yuretich, Richard F.; Kanner, Lisa C.

    2015-01-01

    The problem of effective learning in college classrooms, especially in a large lecture setting, has been a topic of discussion for a considerable span of time. Most efforts to improve learning incorporate various forms of student-active learning, such as in-class investigations or problems, group discussions, collaborative examinations and…

  17. Effects of goal setting on fear of failure in young elite athletes

    DEFF Research Database (Denmark)

    Wikman, Johan Michael; Stelter, Reinhard; Melzer, Marcus;

    2014-01-01

    This study reports the effects of a goal-setting intervention on fear of failure in young elite athletes. Using the hierarchical model of approach and avoidance motivation as a theoretical vantage point, a goal-setting intervention using mastery-approach goals and existing goalsetting recommendat......This study reports the effects of a goal-setting intervention on fear of failure in young elite athletes. Using the hierarchical model of approach and avoidance motivation as a theoretical vantage point, a goal-setting intervention using mastery-approach goals and existing goalsetting....... It was used to measure fear of failure at baseline, at the end of intervention and at follow-up, 12 weeks after intervention had ended. Results showed that in the goal-setting group, fear of failure decreased significantly from baseline to end of intervention, but increased again from end of intervention...... to follow-up. This indicates that fear of failure is an achievement motive disposition that can be changed through certain achievement experiences. Implications for practice and future research are discussed....

  18. Effects of a general set of interactions on neutrino propagation in matter

    CERN Document Server

    Nardi, E

    2000-01-01

    This talk is based on the article hep-ph/9903517 written in collaborationwith Sven Bergmann and Yuval Grossman. An analysis of the effective potentialfor neutrino propagation in matter, assuming a generic set of Lorentz invariantnon-derivative interactions is presented. In addition to vector and axialvector couplings, also tensor interactions can give coherent effects if themedium is polarized, and the components of a tensor potential transverse to thedirection of neutrino propagation can induce a neutrino spin-flip.

  19. 26 CFR 1.551-5 - Effect on capital account of foreign personal holding company and basis of stock in hands of...

    Science.gov (United States)

    2010-04-01

    ... 26 Internal Revenue 7 2010-04-01 2010-04-01 true Effect on capital account of foreign personal holding company and basis of stock in hands of shareholders. 1.551-5 Section 1.551-5 Internal Revenue... holding company and basis of stock in hands of shareholders. (a) Sections 551(e) and 551(f) are...

  20. Effects of training set selection on pain recognition via facial expressions

    Science.gov (United States)

    Shier, Warren A.; Yanushkevich, Svetlana N.

    2016-07-01

    This paper presents an approach to pain expression classification based on Gabor energy filters with Support Vector Machines (SVMs), followed by analyzing the effects of training set variations on the systems classification rate. This approach is tested on the UNBC-McMaster Shoulder Pain Archive, which consists of spontaneous pain images, hand labelled using the Prkachin and Solomon Pain Intensity scale. In this paper, the subjects pain intensity level has been quantized into three disjoint groups: no pain, weak pain and strong pain. The results of experiments show that Gabor energy filters with SVMs provide comparable or better results to previous filter- based pain recognition methods, with precision rates of 74%, 30% and 78% for no pain, weak pain and strong pain, respectively. The study of effects of intra-class skew, or changing the number of images per subject, show that both completely removing and over-representing poor quality subjects in the training set has little effect on the overall accuracy of the system. This result suggests that poor quality subjects could be removed from the training set to save offline training time and that SVM is robust not only to outliers in training data, but also to significant amounts of poor quality data mixed into the training sets.

  1. Effects of setting angle on performance of fish-bionic wind wheel

    Science.gov (United States)

    Li, G. S.; Yang, Z. X.; Song, L.; Chen, Q.; Li, Y. B.; Chen, W.

    2016-08-01

    With the energy crisis and the increasing environmental pollutionmore and more efforts have been made about wind power development. In this paper, a new type of vertical axis named the fish-bionic wind wheel was proposed, and the outline of wind wheel was constructed by curve of Fourier fitting and polynomial equations. This paper attempted to research the relationship between the setting angle and the wind turbine characteristics by computational fluid dynamics (CFD) simulation. The results showed that the setting angle of the fish-bionic wind wheel has some significant effects on the efficiency of the wind turbine, Within the range of wind speed from 13m/s to 15m/s, wind wheel achieves the maximum efficiency when the setting angle is at 37 degree. The conclusion will work as a guideline for the improvement of wind turbine design.

  2. Effect of between-set recovery durations on repeated sprint ability in young soccer players.

    Science.gov (United States)

    Selmi, M A; Haj, Sassi R; Haj, Yahmed M; Moalla, W; Elloumi, M

    2016-06-01

    The purposes of this study were to examine the effect of between-set recovery duration on physiological responses (heart rate and blood lactate), rating of perceived exertion (RPE) and performance indices of repeated sprint sets (RSS) and to investigate their relationship with aerobic power. Twenty-four young male soccer players (age: 17.4 ± 0.32 years) performed three randomized RSS protocols consisting of 2 sets of 5x20 m with 15 s recovery between sprints and 1 min (RSS1), 2 min (RSS2) and 4 min (RSS4) between sets, and a multi-stage aerobic track test to estimate VO2max. Results showed that in contrast to RSS2 and RSS4, RSS1 leads to a large decline in performance expressed as the sum of sprint times (34.0±1.0 s, 34.0±1.1s and 34.6±1.1s, respectively) and a significant increase of both mean heart rate (124.0±9.7 bpm, 112.5±6.7 bpm and 137.3±12.4, respectively) and RPE (3.2±1.5, 3.4±1.2 and 6.3±1.4, respectively) with no change in blood lactate and peak HR between the three rest conditions. No significant correlations were obtained between estimated VO2max and any of the indices of the three RSS protocols. In conclusion, 1 min of recovery between sets is sufficient to ensure a significant decrease in performance in the second set, while 2 min and 4 min of recovery were long enough to provide maintenance of high intensity work in the second set. These findings would be useful for coaches and sport scientists when attempting to assess repeated sprint abilities, allowing coaches to accurately define the intended training goals in young soccer players.

  3. Assessing effects of variation in global climate data sets on spatial predictions from climate envelope models

    Science.gov (United States)

    Romanach, Stephanie; Watling, James I.; Fletcher, Robert J.; Speroterra, Carolina; Bucklin, David N.; Brandt, Laura A.; Pearlstine, Leonard G.; Escribano, Yesenia; Mazzotti, Frank J.

    2014-01-01

    Climate change poses new challenges for natural resource managers. Predictive modeling of species–environment relationships using climate envelope models can enhance our understanding of climate change effects on biodiversity, assist in assessment of invasion risk by exotic organisms, and inform life-history understanding of individual species. While increasing interest has focused on the role of uncertainty in future conditions on model predictions, models also may be sensitive to the initial conditions on which they are trained. Although climate envelope models are usually trained using data on contemporary climate, we lack systematic comparisons of model performance and predictions across alternative climate data sets available for model training. Here, we seek to fill that gap by comparing variability in predictions between two contemporary climate data sets to variability in spatial predictions among three alternative projections of future climate. Overall, correlations between monthly temperature and precipitation variables were very high for both contemporary and future data. Model performance varied across algorithms, but not between two alternative contemporary climate data sets. Spatial predictions varied more among alternative general-circulation models describing future climate conditions than between contemporary climate data sets. However, we did find that climate envelope models with low Cohen's kappa scores made more discrepant spatial predictions between climate data sets for the contemporary period than did models with high Cohen's kappa scores. We suggest conservation planners evaluate multiple performance metrics and be aware of the importance of differences in initial conditions for spatial predictions from climate envelope models.

  4. Developing the scientific basis for assessing cumulative effects of wetland loss and degradation on landscape functions: Status, perspectives, and prospects

    Science.gov (United States)

    Bedford, Barbara L.; Preston, Eric M.

    1988-09-01

    The incongruity between the regional and national scales at which wetland losses are occurring, and the project-specific scale at which wetlands are regulated and studied, has become obvious. This article presents a synthesis of recent efforts by the US Environmental Protection Agency and the Ecosystems Research Center at Cornell University to bring wetland science and regulation into alignment with the reality of the cumulative effects of wetland loss and degradation on entire landscapes and regions. The synthesis is drawn from the other articles in this volume, the workshop that initiated them, and the scientific literature. It summarizes the status of our present scientific understanding, discusses means by which to actualize the existing potential for matching the scales of research and regulation with the scales at which effects are observed, and provides guidelines for building a stronger scientific base for landscape-level assessments of cumulative effects. It also provides the outlines for a synoptic and qualitative approach to cumulative effects assessment based on a reexamination of the generic assessment framework we proposed elsewhere in this volume. The primary conclusion to be drawn from the articles and the workshop is that a sound scientific basis for regulation will not come merely from acquiring more information on more variables. It will come from recognizing that a perceptual shift to larger temporal, spatial, and organizational scales is overdue. The shift in scale will dictate different—not necessarily more—variables to be measured in future wetland research and considered in wetland regulation.

  5. Demographic effects on fruit set in the dioecious shrub Canada buffaloberry (Shepherdia canadensis

    Directory of Open Access Journals (Sweden)

    Kate M. Johnson

    2014-08-01

    Full Text Available The effects of pollen limitation on reproductive success in plants have been well-documented using pollen supplementation experiments. However, the role of local demographics in determining pollen limitation, particularly in terms of the additive and interactive effects of pollen availability and competition are not well known. We measured fruit set in the dioecious shrub Canada buffaloberry (Shepherdia canadensis in Central Alberta, Canada to evaluate whether local demographics measured at three spatial scales (25, 50, and 100 m2 affect fruit set in buffaloberry. We test whether density-dependence (population density, pollen donor (measured as male density, distance to nearest male plant and size of nearest male plant, female competitor (measured as female density and distance to nearest female plant, or the combined pollen donor and competitor hypotheses best explain natural variations in fruit set for a population of Canada buffaloberry. Support was highest for the combined pollen donor and competitor hypothesis at an intermediate spatial scale of 50 m2. Proportion fruit set increased with male shrub density (pollen donors and decreased with female shrub density (pollen competitors, but was more affected by the presence of males than females. This illustrates that access to male shrubs within a 3.99 m radius affects pollen availability, while nearby females compete intra-specifically for pollen.

  6. The Lemna minor growth inhibition test as basis to evaluate radiation or radionuclide-induced effects on freshwater plants

    Energy Technology Data Exchange (ETDEWEB)

    Horemans, N.; Van Hees, M.; Van Hoeck, A.; Vandenhove, H. [Belgian Nuclear Research Centre, SCK.CEN, Boeretang 200, 2400 Mol (Belgium)

    2014-07-01

    The setting of radiation protection criteria for wildlife is based on tiered Environmental Risk Assessments (ERA) methods. At various points in such a tiered ERA robust and transparent benchmark values are needed to indicate the levels of exposure that are considered safe to the environment. Although not ideal these benchmark values are today mainly based on laboratory-based experiments in which the toxic effects of radiation or radionuclides to one selected species exposed under standardised growth conditions is studied. As such an eco-toxicity test has been developed for the floating macrophyte Lemna minor that can be used to test the effect of different chemicals in freshwater. Here the use of this test to estimate effects of radiation or radionuclides and its relevance to the environment will be discussed. First single dose response curves are shown that were set up according to the guidelines for gamma, uranium and as a reference also cadmium. According to the guidelines growth inhibition can be calculated on different endpoints like frond number and frond area. The choice of this endpoint seems to be of major importance as dependent on the stressor significant shifts in the EC50 values, the concentration giving 50% effect, were observed. For gamma radiation a recovery experiment was set up in irradiated plants were allowed to grow again for 7 days in control conditions. It was shown that plant growth rate did not catch up with that of the non-irradiated group. On the contrary, plant cultures that showed a growth inhibition above 40% immediately after irradiation completely collapsed during the recovery period indicating no recovery from the gamma induced damage and resulting in a 3-fold lower EC50 value after 7 days recovery. The relevance of these data to the environment will be further discussed. Finally the influence of different cations on the uranium speciation and toxicity are studied. These experiments are the first steps to set up a biotic ligand

  7. Effects of different pollination combinations on fruit set in some lemon varieties

    Directory of Open Access Journals (Sweden)

    Gülay DEMİR

    2015-12-01

    Full Text Available Some new lemon varieties and some standart lemon varieties were used as plant material in the planned project. The effects of selfing, crossing and reciprocal crossing methods on fruit set were investigated. The study was carried out in Batı Akdeniz Agricultural Research Institute’s fruit department station in 2011-2012 years. In the study, it was determined the effects of self-pollination, naturel open pollination and reciprocal pollination on fruit set of limon varieties (BATEM Pınarı, BATEM Sarısı, Interdonato, Kütdiken, Italyan Memeli, Meyer, Lamas. According to results, İtalyan Memeli lemon with 35.17% was determined the highest rate on account of percentage of fruits at harvest time.

  8. Studying the Physical Basis of Global Warming: Thermal Effects of the Interaction between Radiation and Matter and Greenhouse Effect

    Science.gov (United States)

    Besson, Ugo; De Ambrosis, Anna; Mascheretti, Paolo

    2010-01-01

    We present a teaching module dealing with the thermal effects of interaction between radiation and matter, the infrared emission of bodies and the greenhouse effect devoted to university level and teacher education. The module stresses the dependence of the optical properties of materials (transparency, absorptivity and emissivity) on radiation…

  9. Effects of Antecedent Variables on Disruptive Behavior and Accurate Responding in Young Children in Outpatient Settings

    OpenAIRE

    Boelter, Eric W; Wacker, David P.; Call, Nathan A; Ringdahl, Joel E; Kopelman, Todd; Gardner, Andrew W.

    2007-01-01

    The effects of manipulations of task variables on inaccurate responding and disruption were investigated with 3 children who engaged in noncompliance. With 2 children in an outpatient clinic, task directives were first manipulated to identify directives that guided accurate responding; then, additional dimensions of the task were manipulated to evaluate their influence on disruptive behavior. With a 3rd child, similar procedures were employed at school. Results showed one-step directives set ...

  10. Effect of 211At treating pollen and stigma on generative cells and seed setting of rice

    Institute of Scientific and Technical Information of China (English)

    JinJian-Nan; ChenFang; 等

    1998-01-01

    Low specific radioactivity (7.4kBq/ml) 211At treating pollen and stigma can obviously affect morphological structures and physiological functions of pollen,stigma and ovule or embryo sac cells,and cause injury.Results showed that because of the radiation effects the seed setting rate of rice was decreased,and the development of some embryos were affected and others became abnormal.

  11. Digital orthodontic radiographic set versus cone-beam computed tomography: an evaluation of the effective dose

    Science.gov (United States)

    Chinem, Lillian Atsumi Simabuguro; Vilella, Beatriz de Souza; Maurício, Cláudia Lúcia de Pinho; Canevaro, Lucia Viviana; Deluiz, Luiz Fernando; Vilella, Oswaldo de Vasconcellos

    2016-01-01

    ABSTRACT Objective: The aim of this study was to compare the equivalent and effective doses of different digital radiographic methods (panoramic, lateral cephalometric and periapical) with cone-beam computed tomography (CBCT). Methods: Precalibrated thermoluminescent dosimeters were placed at 24 locations in an anthropomorphic phantom (Alderson Rando Phantom, Alderson Research Laboratories, New York, NY, USA), representing a medium sized adult. The following devices were tested: Heliodent Plus (Sirona Dental Systems, Bernsheim, Germany), Orthophos XG 5 (Sirona Dental Systems, Bernsheim, Germany) and i-CAT (Imaging Sciences International, Hatfield, PA, USA). The equivalent doses and effective doses were calculated considering the recommendations of the International Commission of Radiological Protection (ICRP) issued in 1990 and 2007. Results: Although the effective dose of the radiographic set corresponded to 17.5% (ICRP 1990) and 47.2% (ICRP 2007) of the CBCT dose, the equivalent doses of skin, bone surface and muscle obtained by the radiographic set were higher when compared to CBCT. However, in some areas, the radiation produced by the orthodontic set was higher due to the complete periapical examination. Conclusion: Considering the optimization principle of radiation protection, i-CAT tomography should be used only in specific and justified circumstances. Additionally, following the ALARA principle, single periapical radiographies covering restricted areas are more suitable than the complete periapical examination. PMID:27653266

  12. Digital orthodontic radiographic set versus cone-beam computed tomography: an evaluation of the effective dose

    Directory of Open Access Journals (Sweden)

    Lillian Atsumi Simabuguro Chinem

    Full Text Available ABSTRACT Objective: The aim of this study was to compare the equivalent and effective doses of different digital radiographic methods (panoramic, lateral cephalometric and periapical with cone-beam computed tomography (CBCT. Methods: Precalibrated thermoluminescent dosimeters were placed at 24 locations in an anthropomorphic phantom (Alderson Rando Phantom, Alderson Research Laboratories, New York, NY, USA, representing a medium sized adult. The following devices were tested: Heliodent Plus (Sirona Dental Systems, Bernsheim, Germany, Orthophos XG 5 (Sirona Dental Systems, Bernsheim, Germany and i-CAT (Imaging Sciences International, Hatfield, PA, USA. The equivalent doses and effective doses were calculated considering the recommendations of the International Commission of Radiological Protection (ICRP issued in 1990 and 2007. Results: Although the effective dose of the radiographic set corresponded to 17.5% (ICRP 1990 and 47.2% (ICRP 2007 of the CBCT dose, the equivalent doses of skin, bone surface and muscle obtained by the radiographic set were higher when compared to CBCT. However, in some areas, the radiation produced by the orthodontic set was higher due to the complete periapical examination. Conclusion: Considering the optimization principle of radiation protection, i-CAT tomography should be used only in specific and justified circumstances. Additionally, following the ALARA principle, single periapical radiographies covering restricted areas are more suitable than the complete periapical examination.

  13. The influence of poster prompts on stair use: The effects of setting, poster size and content.

    Science.gov (United States)

    Kerr, Jacqueline; Eves, Frank F.; Carroll, Douglas

    2001-11-01

    OBJECTIVES: There is evidence that poster prompts increase stair use. The present study was concerned with the effects of poster size, poster message, and setting on stair use. DESIGN: Using a quasi-experimental design, four observational studies were undertaken in which stair and escalator use were logged during 2-week baseline periods and 2-week intervention periods. METHODS: In the first two studies, observations were undertaken in two shopping centres (total N = 30,018) with the size of poster varying. In the other two studies (total N = 37,907), one in a shopping centre and one in a train station, two poster messages were tested in both sites. RESULTS: Pedestrian traffic volume was controlled for statistically. There were significant increases in stair use with A1- and A2-, but not A3-size posters. Overall, the two different poster messages were both effective in encouraging stair use. Interactions between gender and message setting, however, reflected the fact that the 'stay healthy, save time' poster had little impact on female shoppers but was highly effective for female commuters. CONCLUSION: These results suggest that developers of health-promotion posters pay attention to poster size. They also indicate that it is insufficient to segment audiences by gender without considering the setting and motivational context.

  14. Effectiveness of an Adapted SBAR Communication Tool for a Rehabilitation Setting.

    Science.gov (United States)

    Velji, Karima; Baker, G Ross; Fancott, Carol; Andreoli, Angie; Boaro, Nancy; Tardif, Gaétan; Aimone, Elaine; Sinclair, Lynne

    2008-01-01

    Effective communication and teamwork have been identified in the literature as key enablers of patient safety. The SBAR (Situation-Background-Assessment-Recommendation) process has proven to be an effective communication tool in acute care settings to structure high-urgency communications, particularly between physicians and nurses; however, little is known of its effectiveness in other settings. This study evaluated the effectiveness of an adapted SBAR tool for both urgent and non-urgent situations within a rehabilitation setting. In phase 1 of this study, clinical staff, patient and family input was gathered in a focus-group format to help guide, validate and refine adaptations to the SBAR tool. In phase 2, the adapted SBAR was implemented in one interprofessional team; clinical and support staff participated in educational workshops with experiential learning to enhance their proficiency in using the SBAR process. Key champions reinforced its use within the team. In phase 3, evaluation of the effectiveness of the adapted SBAR tool focused on three main areas: staff perceptions of team communication and patient safety culture (as measured by the Agency for Healthcare Research and Quality Hospital Survey on Patient Safety Culture), patient satisfaction (as determined using the Client Perspectives on Rehabilitation Services questionnaire) and safety reporting (including incident and near-miss reporting). Findings from this study suggest that staff found the use of the adapted SBAR tool helpful in both individual and team communications, which ultimately affected perceived changes in the safety culture of the study team. There was a positive but not significant impact on patient satisfaction, likely due to a ceiling effect. Improvements were also seen in safety reporting of incidents and near misses across the organization and within the study team.

  15. Effect of various temperature and storage duration on setting time of OREGA sealer

    Directory of Open Access Journals (Sweden)

    Bambang Sunarko

    2008-09-01

    Full Text Available Background: Choosing the right rigid material and root canal paste are crucial in the success of root canal obturation. N2 is a root canal paste containing formaldehyde, which is toxic and carcinogenic. Whilst zinc oxide, resorcin, eugenol, glycerin, and hydrochloric acid, abbreviated as OREGA, are considered a safer root canal paste. In order to perform good obturation, root canal paste’s setting time plays an important role. This is connected with how long and in what temperature the paste’s substances are stored. Purpose: This experiment was performed to find out the effect of various temperature and storage duration on the setting time of OREGA sealer. Method: OREGA and N 2sealers were used as samples. Eighty sealer samples were produced for both sealers providing 10 samples foe each testing category. Each of these samples were stored in 27°C room temperature, 4°C refrigerator temperature, and put into storage for the duration of 0, 1, 2, and 3 months. After these treatments, the samples were tested and analyzed. Result: Data collected were analyzed by two-way ANOVA, showing no significant difference of the setting time among temperature and storage duration (p> 0.05. Conclusion: Temperature and storage duration do not affect the setting time of OREGA root canal paste.

  16. Effect of retardants on the heat release during setting of bone cement-type composites

    Directory of Open Access Journals (Sweden)

    D. Pijocha

    2011-12-01

    Full Text Available Purpose: The aim of this work was to investigate the influence of retardants on the heat release during setting of the new hydroxyapatite (HA - magnesium phosphate cement (MPC - calcium sulphate hemihydrate (CSH composites.Design/methodology/approach: We used the calorimetric method to measure the temperature effect of setting reaction in these new composites. Microstructure observations by means of scanning electron microscopy was also performed.Findings: The decrease in maximum temperature reached during hardening process with use of different retardants was confirmed.Research limitations/implications: Biological evaluation and in vitro physico-chemical tests of the novel composites need to be done.Practical implications: The highly exothermic setting reaction of cement composites based on MPC can be lowered to avoid harmful necrosis of the tissues surrounding the implant material.Originality/value: Detailed studies on the heat release during setting of HA - MPC - CSH composites were performed for a first time, giving an opportunity to choose the best composition for further studies.

  17. Is cost-effectiveness analysis preferred to severity of disease as the main guiding principle in priority setting in resource poor settings? The case of Uganda

    Directory of Open Access Journals (Sweden)

    Norheim Ole

    2004-01-01

    Full Text Available Abstract Introduction Several studies carried out to establish the relative preference of cost-effectiveness of interventions and severity of disease as criteria for priority setting in health have shown a strong preference for severity of disease. These preferences may differ in contexts of resource scarcity, as in developing countries, yet information is limited on such preferences in this context. Objective This study was carried out to identify the key players in priority setting in health and explore their relative preference regarding cost-effectiveness of interventions and severity of disease as criteria for setting priorities in Uganda. Design 610 self-administered questionnaires were sent to respondents at national, district, health sub-district and facility levels. Respondents included mainly health workers. We used three different simulations, assuming same patient characteristics and same treatment outcome but with varying either severity of disease or cost-effectiveness of treatment, to explore respondents' preferences regarding cost-effectiveness and severity. Results Actual main actors were identified to be health workers, development partners or donors and politicians. This was different from what respondents perceived as ideal. Above 90% of the respondents recognised the importance of both severity of disease and cost-effectiveness of intervention. In the three scenarios where they were made to choose between the two, a majority of the survey respondents assigned highest weight to treating the most severely ill patient with a less cost-effective intervention compared to the one with a more cost-effective intervention for a less severely ill patient. However, international development partners in in-depth interviews preferred the consideration of cost-effectiveness of intervention. Conclusions In a survey among health workers and other actors in priority setting in Uganda, we found that donors are considered to have more say than

  18. On the equivalence between the effective cosmology and excursion set treatments of environment

    CERN Document Server

    Martino, Matthew C

    2009-01-01

    In studies of the environmental dependence of structure formation, the large scale environment is often thought of as providing an effective background cosmology: e.g. the formation of structure in voids is expected to be just like that in a less dense universe with appropriately modified Hubble and cosmological constants. However, in the excursion set description of structure formation which is commonly used to model this effect, no explicit mention is made of the effective cosmology. Rather, this approach uses the spherical evolution model to compute an effective linear theory growth factor, which is then used to predict the growth and evolution of nonlinear structures. We show that these approaches are, in fact, equivalent: a consequence of Birkhoff's theorem. We speculate that this equivalence will not survive in models where the gravitational force law is modified from an inverse square, potentially making the environmental dependence of clustering a good test of such models.

  19. Cytotoxicity and Antimicrobial Effects of a New Fast-Set MTA

    Science.gov (United States)

    Shin, Michelle; Chen, Jung-Wei; Tsai, Chi-Yang; Aprecio, Raydolfo; Zhang, Wu; Yochim, Ji Min; Torabinejad, Mahmoud

    2017-01-01

    Purpose. To compare the biocompatibility and antimicrobial effectiveness of the new Fast-Set MTA (FS-MTA) with ProRoot MTA (RS-MTA). Methods. The agar overlay method with neutral red dye was used. L929 mouse fibroblast cells were cultured. The liquid and oil extracts and solid test material were placed on the agar overlay, four samples for each material. Phenol was used as the positive control and cottonseed oil and MEM extracts were used as negative controls. Cytotoxicity was examined by measuring the zones of decolorization and evaluating cell lysis under an inverted microscope using the established criteria after 24 and 48 hours. The antimicrobial test was performed using the Kirby-Bauer disk-diffusion method against S. mutans, E. faecalis, F. nucleatum, P. gingivalis, and P. intermedia. The size of the zone of inhibition was measured in millimeters. Results. There was no zone of decolorization seen under or around the test materials for FS-MTA and RS-MTA at 24 and 48 hours. The antimicrobial test demonstrated no inhibitory effect of FS-MTA or RS-MTA on any bacterial species after 24 and 48 hours. Conclusions. There was no cytotoxicity or bacterial inhibition observed by the new Fast-Set MTA when compared to the ProRoot MTA after setting. PMID:28303246

  20. The Effect of Priming with Photographs of Environmental Settings on Walking Speed in an Outdoor Environment.

    Science.gov (United States)

    Franěk, Marek; Režný, Lukáš

    2017-01-01

    This study examined the effect of priming with photographs of various environmental settings on the speed of a subsequent outdoor walk in an urban environment. Either photographs of urban greenery, conifer forests, or shopping malls were presented or no prime was employed. Three experiments were conducted (N = 126, N = 88, and N = 121). After being exposed to the priming or no-priming conditions, the participants were asked to walk along an urban route 1.9 km long with vegetation and mature trees (Experiment 1, Experiment 3) or along a route in a modern suburb (Experiment 2). In accord with the concept of approach-avoidance behavior, it was expected that priming with photographs congruent with the environmental setting of the walking route would result in slower walking speed. Conversely, priming with photographs incongruent with the environmental setting should result in faster walking speed. The results showed that priming with the photographs with vegetation caused a decrease in overall walking speed on the route relative to other experimental conditions. However, priming with incongruent primes did not lead to a significant increase in walking speed. In all experimental conditions, the slowest walking speed was found in sections with the highest natural character. The results are explained in terms of congruency between the prime and the environment, as well as by the positive psychological effects of viewing nature.

  1. A cross-disciplinary understanding of incipient motion for effective environmental flow setting

    Science.gov (United States)

    Neverman, Andrew; Fuller, Ian; Death, Russell; Procter, Jon; Singh, Ranvir

    2016-04-01

    Environmental flow setting as a tool for maintaining ecological health in rivers has been a focus of debate for many years. Environmental flow setting often involves the establishment of base flow levels below impoundment structures as well as setting flushing flows in order to control excess periphyton accrual and sedimentation. The role of bedload transport and substrate stability is recognised as an integral part of effectively managing benthic communities, but environmental flow regulations often do not focus on managing sediment processes. Environmental flows which fail to scour periphyton have been attributed to increased biomass accumulation through increasing nutrient supply to periphyton mats. It may therefore be more effective to establish environmental flow models based on incipient motion thresholds. The aim of these models would be to establish target near-bed velocities as opposed to discharges. Establishment of such models requires an accurate understanding of the threshold conditions for incipient motion. Despite decades of incipient motion studies scientists are unable to consistently and accurately predict bedload transport in natural channels. Incipient motion results from a complex set of geomorphic, hydrologic, and ecological interactions operating over a range of spatial and temporal scales. Direct measurement of these processes can be difficult and time consuming, and has been restricted by a lack of suitable high spatio-temporal resolution methods in the past. This paper presents a cross-disciplinary approach to the study of incipient motion to develop effective environmental flow targets. Recent developments in remote sensing and 3D point cloud analysis are used to characterise substrate surfaces. Groundwater head pressures are measured during floods to examine changes in threshold velocities under different seepage conditions. The onset of bedload transport is recorded using impact plate sensors to relate transport initiation to near

  2. Assessing the effectiveness of electronic brainstorming in an industrial setting : experimental design document.

    Energy Technology Data Exchange (ETDEWEB)

    Dornburg, Courtney C.; Stevens, Susan Marie; Davidson, George S.; Forsythe, James Chris

    2007-09-01

    An experiment is proposed which will compare the effectiveness of individual versus group brainstorming in addressing difficult, real world challenges. Previous research into electronic brainstorming has largely been limited to laboratory experiments using small groups of students answering questions irrelevant to an industrial setting. The proposed experiment attempts to extend current findings to real-world employees and organization-relevant challenges. Our employees will brainstorm ideas over the course of several days, echoing the real-world scenario in an industrial setting. The methodology and hypotheses to be tested are presented along with two questions for the experimental brainstorming sessions. One question has been used in prior work and will allow calibration of the new results with existing work. The second question qualifies as a complicated, perhaps even wickedly hard, question, with relevance to modern management practices.

  3. Multi-scale random sets: from morphology to effective properties and to fracture statistics

    Energy Technology Data Exchange (ETDEWEB)

    Jeulin, Dominique, E-mail: dominique.jeulin@mines-paristech.fr [Centre de Morphologie Mathematique, Mathematiques et Systemes, Mines ParisTech 35 rue Saint-Honore, F77300 Fontainebleau (France)

    2011-09-15

    Complex microstructures in materials often involve multi-scale heterogeneous textures, modelled by random sets derived from Mathematical Morphology. Starting from 2D or 3D images, a complete morphological characterization by image analysis is performed, and used for the identification of a model of random structure. From morphological models, simulations of realistic microstructures are introduced in a numerical solver to compute appropriate fields (electric, elastic stress or strain, ...) and to estimate the effective properties by numerical homogenization, accounting for scale dependent statistical fluctuations of the fields. Our approach is illustrated by various examples of multi-scale models: Boolean random sets based on Cox point processes and various random grains (spheres, cylinders), showing a very low percolation threshold, and therefore a high conductivity or high elastic moduli for a low volume fraction of a second phase. Multiscale Cox point processes are also a source of instructive models of fracture statistics, such as multiscale weakest link models.

  4. Effective Setting and Implementation Method of Performance Appraisal Indicators%试议绩效考核指标的有效设定及实施方法

    Institute of Scientific and Technical Information of China (English)

    谢方平

    2014-01-01

    Performance appraisal and performance management activities can't do without effective setting of performance evaluation indicators. Scientific and reasonable evaluation indicator is the basis of performance appraisal. This article first analyzes the performance evaluation indicator effective setting procedure and then discusses the implementation methods of performance appraisal indicators.%绩效考核与绩效管理活动开展离不开绩效考核指标的有效设定,科学合理的考核指标是绩效考核的基础,本文首先对绩效考核指标的有效设定程序进行分析,探讨了绩效考核指标的实施方法。

  5. An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17.

    Science.gov (United States)

    Miliordos, Evangelos; Xantheas, Sotiris S

    2015-06-21

    We report MP2 and Coupled Cluster Singles, Doubles, and perturbative Triples [CCSD(T)] binding energies with basis sets up to pentuple zeta quality for the (H2O)m=2-6,8 water clusters. Our best CCSD(T)/Complete Basis Set (CBS) estimates are -4.99 ± 0.04 kcal/mol (dimer), -15.8 ± 0.1 kcal/mol (trimer), -27.4 ± 0.1 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D2d octamer), and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (De) and basis set superposition error-corrected (De (CP)) binding energies recovered with respect to the CBS limit falls into a narrow range on either sides of the CBS limit for each basis set for all clusters. In addition, this range decreases upon increasing the basis set. Relatively accurate estimates (within set) or the "12, 12" (for the AVTZ, AVQZ, and AV5Z sets) mixing ratio between De and De (CP). These mixing rations are determined via a least-mean-squares approach from a dataset that encompasses clusters of various sizes. Based on those findings, we propose an accurate and efficient computational protocol that can be presently used to estimate accurate binding energies of water clusters containing up to 30 molecules (for CCSD(T)) and up to 100 molecules (for MP2).

  6. Factors Contributing to Research Team Effectiveness: Testing a Model of Team Effectiveness in an Academic Setting

    Science.gov (United States)

    Omar, Zoharah; Ahmad, Aminah

    2014-01-01

    Following the classic systems model of inputs, processes, and outputs, this study examined the influence of three input factors, team climate, work overload, and team leadership, on research project team effectiveness as measured by publication productivity, team member satisfaction, and job frustration. This study also examined the mediating…

  7. The attributes of an effective teacher differ between the classroom and the clinical setting.

    Science.gov (United States)

    Haws, Jolene; Rannelli, Luke; Schaefer, Jeffrey P; Zarnke, Kelly; Coderre, Sylvain; Ravani, Pietro; McLaughlin, Kevin

    2016-10-01

    Most training programs use learners' subjective ratings of their teachers as the primary measure of teaching effectiveness. In a recent study we found that preclinical medical students' ratings of classroom teachers were associated with perceived charisma and physical attractiveness of the teacher, but not intellect. Here we explored whether the relationship between these variables and teaching effectiveness ratings holds in the clinical setting. We asked 27 Internal Medicine residents to rate teaching effectiveness of ten teachers with whom they had worked on a clinical rotation, in addition to rating each teacher's clinical skills, physical attractiveness, and charisma. We used linear regression to study the association between these explanatory variables and teaching effectiveness ratings. We found no association between rating of physical attractiveness and teaching effectiveness. Clinical skill and charisma were independently associated with rating of teaching effectiveness (regression coefficients [95 % confidence interval] 0.73 [0.60, 0.85], p attributes that make a teacher effective in one context may not meet the needs of learners in a different context.

  8. Indirect Effects of Field Management on Pollination Service and Seed Set in Hybrid Onion Seed Production.

    Science.gov (United States)

    Gillespie, Sandra; Long, Rachael; Williams, Neal

    2015-12-01

    Pollination in crops, as in native ecosystems, is a stepwise process that can be disrupted at any stage. Healthy pollinator populations are critical for adequate visitation, but pollination still might fail if crop management interferes with the attraction and retention of pollinators. Farmers must balance the direct benefits of applying insecticide and managing irrigation rates against their potential to indirectly interfere with the pollination process. We investigated these issues in hybrid onion seed production, where previous research has shown that high insecticide use reduces pollinator attraction. We conducted field surveys of soil moisture, nectar production, pollinator visitation, pollen-stigma interactions, and seed set at multiple commercial fields across 2 yr. We then examined how management actions, such as irrigation rate (approximated by soil moisture), or insecticide use could affect the pollination process. Onions produced maximum nectar at intermediate soil moisture, and high nectar production attracted more pollinators. Insecticide use weakly affected pollinator visitation, but when applied close to bloom reduced pollen germination and pollen tube growth. Ultimately, neither soil moisture nor insecticide use directly affected seed set, but the high correlation between pollinator visitation and seed set suggests that crop management will ultimately affect yields via indirect effects on the pollination process.

  9. Girdling effects on fruit set and quantum yield efficiency of PSII in two Citrus cultivars.

    Science.gov (United States)

    Rivas, F; Gravina, A; Agustí, M

    2007-04-01

    Girdling effects on fruitlet abscission, leaf chlorophyll, chlorophyll a fluorescence and carbohydrate concentration in various flowering and vegetative shoots were studied during natural fruit drop in two Citrus cultivars. Irrespective of shoot type, girdling delayed fruitlet abscission, but only fruitlets borne on leafy shoots had increased final fruit set. Chlorophyll a fluorescence analysis revealed differences in quantum yield efficiency of photosystem II of light adapted leaves (Phi(PSII)) among shoot types and in response to girdling. In young leaves of vegetative shoots, girdling decreased Phi(PSII), whereas Phi(PSII) increased from Day 30 after girdling in young leaves of leafy flowering shoots; however, Phi(PSII) did not change in mature leaves during fruit set in either control or girdled trees. Girdling altered leaf carbohydrate concentrations and the photosynthetic performance of the various shoot types. Our results indicate that, in Citrus, several carbohydrate-based regulatory mechanisms of photosynthesis coexist during carbohydrate accumulation brought about by girdling. It is concluded that the delay in fruitlet abscission and the increase in Phi(PSII )observed in girdled leafy flowering shoots are the mechanisms underlying the enhancement of fruit set after girdling.

  10. Effect of sublethal preculturing on the survival of probiotics and metabolite formation in set-yoghurt.

    Science.gov (United States)

    Settachaimongkon, Sarn; van Valenberg, Hein J F; Winata, Vera; Wang, Xiaoxi; Nout, M J Robert; van Hooijdonk, Toon C M; Zwietering, Marcel H; Smid, Eddy J

    2015-08-01

    The objective of this study was to investigate the effect of preculturing of Lactobacillus rhamnosus GG and Bifidobacterium animalis subsp. lactis BB12 under sublethal stress conditions on their survival and metabolite formation in set-yoghurt. Prior to co-cultivation with yoghurt starters in milk, the two probiotic strains were precultured under sublethal stress conditions (combinations of elevated NaCl and low pH) in a batch fermentor. The activity of sublethally precultured probiotics was evaluated during fermentation and refrigerated storage by monitoring bacterial population dynamics, milk acidification and changes in volatile and non-volatile metabolite profiles of set-yoghurt. The results demonstrated adaptive stress responses of the two probiotic strains resulting in their viability improvement without adverse influence on milk acidification. A complementary metabolomic approach using SPME-GC/MS and (1)H-NMR resulted in the identification of 35 volatiles and 43 non-volatile polar metabolites, respectively. Principal component analysis revealed substantial impact of the activity of sublethally precultured probiotics on metabolite formation demonstrated by distinctive volatile and non-volatile metabolite profiles of set-yoghurt. Changes in relative abundance of various aroma compounds suggest that incorporation of stress-adapted probiotics considerably influences the organoleptic quality of product. This study provides new information on the application of stress-adapted probiotics in an actual food-carrier environment.

  11. Effects of antecedent variables on disruptive behavior and accurate responding in young children in outpatient settings.

    Science.gov (United States)

    Boelter, Eric W; Wacker, David P; Call, Nathan A; Ringdahl, Joel E; Kopelman, Todd; Gardner, Andrew W

    2007-01-01

    The effects of manipulations of task variables on inaccurate responding and disruption were investigated with 3 children who engaged in noncompliance. With 2 children in an outpatient clinic, task directives were first manipulated to identify directives that guided accurate responding; then, additional dimensions of the task were manipulated to evaluate their influence on disruptive behavior. With a 3rd child, similar procedures were employed at school. Results showed one-step directives set the occasion for accurate responding and that other dimensions of the task (e.g., preference) functioned as motivating operations for negative reinforcement.

  12. APPLICATION OF THE LONGITUDINAL CHROMATIC ABERRATION EFFECT FOR DISTANCES MEASUREMENT ON THE BASIS OF A SINGLE PHOTO

    Directory of Open Access Journals (Sweden)

    M. A. Volkova

    2016-03-01

    Full Text Available Subject of Research. We propose a method for measuring the distances to the surfaces of photographed objects based on the effect of longitudinal chromatic aberration. According to this effect, the focal length of lens depends on the wavelength of refracted light, thus the defocus of image formed by lens depends not only on the distance from image plane to lens, but also on the wavelength of light the picture was taken for (red, green or blue color ranges. Method. The proposed method of distance measurement is based on comparison of image defocus for different wavelengths (e.g., red and blue. The comparison is performed in the spatial frequency domain and is based on analysis of image complex spectrograms (the Fourier spectrum calculated locally within a window scanning the image.The distance to each point of photographed surface is calculated in closed form by the analysis of local spatial spectrum with the use of Gaussian model of point spread function. Main Results. The working capacity of distance measurement technique is partially verified on the basis of image defocus imitation by different displacement of objective lens with respect to sensor matrix of camera. The presented analysis of chromatic parameters of traditionally applied optical materials also proves the physical realizability of proposed technique. A technology is also proposed for distance measuring based on really differing image defocus in different color channels applying a special calibration of electro-optical system. Practical Relevance. The proposed distance measurement technique could be practically useful in the cases where any active illumination of objects being photographed is prohibited. It is also worth to be applied in the inexpensive low-sized optical measuring devices like Kinect for Xbox-360.

  13. Analysis on effect of separation and purification of glycoprotein extracted from Camellia seeds and its functional activity as basis for the economic development of Camellia oleifera industry

    Directory of Open Access Journals (Sweden)

    Feng Aiguo

    2016-06-01

    Full Text Available Taking Camellia oleifera seeds as raw materials, this study explored extraction and purification of glycoprotein separated from Camellia seeds as well as its antitumor activity, aiming to provide a theoretical basis for the economic development of Camellia oleifera industry. Key impact factors of Camellia seed glycoprotein were extracted using buffer solution method and water extraction method and a regression model was set up. Methyl thiazolyl tetrazolium was used to evaluate the in vitro antitumor activity of glycoprotein extracted from Camellia seeds and Differential Scanning Calorimetry (DSC was used to measure its denaturation enthalpy value. Results indicated that protein and sugar yields were 8.96% and 17.05% respectively under optimal conditions when water extraction method was used. Crude glycoprotein extracted from Camellia oleifera had a certain inhibitory effect on human hepatoma cell HepG2, gastric cancer cell MGC-803 and breast cancer cell MCF-7 and crude glycoprotein extracted from Camellia oleifera by water-extraction and alcohol-precipitation method had a strong antitumor effect. Crude glycoprotein obtained in the two different ways was capable of scavenging DPPH, •OH and O2g- free radicals and also showed good reducing capacity. DSC measurement results revealed that specific rotation of COGP2a[α]n20${\\rm{COGP}}2{\\rm{a}}\\left[ \\alpha \\right]_n^{20} $ was - 32.5. Antitumor experiment in vitro showed that glycoprotein extracted from Camellia seeds in the two different ways had a certain inhibitory effect on HepG2, MGC-803 and MCF-7, which has important theoretical and realistic significances to promoting utilization value of camellia resources, strengthening Camellia oleifera’s comprehensive development and utilization of high added value as well as enriching types and functions of active glycoprotein.

  14. The effect of inter-set rest intervals on resistance exercise-induced muscle hypertrophy.

    Science.gov (United States)

    Henselmans, Menno; Schoenfeld, Brad J

    2014-12-01

    Due to a scarcity of longitudinal trials directly measuring changes in muscle girth, previous recommendations for inter-set rest intervals in resistance training programs designed to stimulate muscular hypertrophy were primarily based on the post-exercise endocrinological response and other mechanisms theoretically related to muscle growth. New research regarding the effects of inter-set rest interval manipulation on resistance training-induced muscular hypertrophy is reviewed here to evaluate current practices and provide directions for future research. Of the studies measuring long-term muscle hypertrophy in groups employing different rest intervals, none have found superior muscle growth in the shorter compared with the longer rest interval group and one study has found the opposite. Rest intervals less than 1 minute can result in acute increases in serum growth hormone levels and these rest intervals also decrease the serum testosterone to cortisol ratio. Long-term adaptations may abate the post-exercise endocrinological response and the relationship between the transient change in hormonal production and chronic muscular hypertrophy is highly contentious and appears to be weak. The relationship between the rest interval-mediated effect on immune system response, muscle damage, metabolic stress, or energy production capacity and muscle hypertrophy is still ambiguous and largely theoretical. In conclusion, the literature does not support the hypothesis that training for muscle hypertrophy requires shorter rest intervals than training for strength development or that predetermined rest intervals are preferable to auto-regulated rest periods in this regard.

  15. Effectiveness of the essential oils lavender and ginger in promoting children's comfort in a perianesthesia setting.

    Science.gov (United States)

    Nord, DeeAnn; Belew, John

    2009-10-01

    This randomized, controlled, blinded study examined the effectiveness of an aromatherapy intervention on the reduction of children's distress in a perianesthesia setting. The sample included children with and without developmental disabilities (n = 94). Subjects in the intervention group received an aromatherapy intervention of lavender and ginger essential oils. The control group received a placebo intervention of jojoba oil. Distress was measured at two times: before induction and in the PACU, using the Faces, Legs, Arms, Cry and Consolability (FLACC) scale. The mean distress level was lower for the children in the essential oil group, but the effect was not statistically significant (P = .055). Parents' responses to survey questions about satisfaction with aromatherapy did not differ between groups, although open-ended comments indicated a more positive opinion of the benefits of the intervention in the aromatherapy group.

  16. Potential future impact of a partially effective HIV vaccine in a southern African setting

    DEFF Research Database (Denmark)

    Phillips, Andrew N; Cambiano, Valentina; Nakagawa, Fumiyo

    2014-01-01

    of efficacy characteristics, in the context of continued ART roll-out in southern Africa. RESULTS: In the context of our base case epidemic (in 2015 HIV prevalence 28% and incidence 1.7 per 100 person years), a vaccine with only 30% preventative efficacy could make a substantial difference in the rate......BACKGROUND: It is important for public health and within the HIV vaccine development field to understand the potential population level impact of an HIV vaccine of partial efficacy--both in preventing infection and in reducing viral load in vaccinated individuals who become infected--in the context...... of a realistic future implementation scenario in resource limited settings. METHODS: An individual level model of HIV transmission, progression and the effect of antiretroviral therapy was used to predict the outcome to 2060 of introduction in 2025 of a partially effective vaccine with various combinations...

  17. Effectiveness of Teacher-Child Interaction Training (TCIT) in a preschool setting.

    Science.gov (United States)

    Lyon, Aaron R; Gershenson, Rachel A; Farahmand, Farahnaz K; Thaxter, Peter J; Behling, Steven; Budd, Karen S

    2009-11-01

    This research addressed the need for trained child care staff to support optimal early social-emotional development in urban, low-income, ethnic minority children. We evaluated effectiveness of Teacher-Child Interaction Training (TCIT), an approach adapted from Eyberg's Parent-Child Interaction Therapy (PCIT). TCIT focuses on increasing preschool teachers' positive attention skills and consistent discipline in order to enhance children's psychosocial functioning and prevent mental health problems. A total of 12 teachers participated in small-group workshop sessions with in vivo coaching on their use of skills in the classroom. A multiple-baseline design across four classrooms (3 teachers each) evaluated effects of training on teacher behaviors during weekly classroom observations. Findings indicated systematic increases in trained skills during intervention, and consumer evaluations showed that the training was rated positively. Our results suggest that TCIT is a promising approach for enhancing positive teacher-child interactions in a preschool setting and should receive further investigation.

  18. The effect of nursing staff on student learning in the clinical setting.

    Science.gov (United States)

    Webster, Alanna; Bowron, Caitlin; Matthew-Maich, Nancy; Patterson, Priscilla

    2016-06-01

    Aim To explore baccalaureate nursing students' perspectives of the influence of nursing staff on their learning and experience in the clinical setting. Method A qualitative description approach was used. Thirty nursing students were interviewed individually or in focus groups. Data were analysed using content analysis. Four researchers analysed the data separately and agreed on the themes. Findings Nursing staff had positive (enabling) and negative (hindering) effects on students' clinical learning and socialisation to nursing. Nursing staff may encourage and excite students when they behave as positive mentors, facilitators and motivators. However, their actions may also have a negative effect on students, decreasing their confidence, learning and desire to continue in the profession. Conclusion Nursing staff influence student learning. Their actions, attitude and willingness to teach are influential factors. The findings have implications for patient safety, nurse retention and recruitment, and preparing students for professional practice.

  19. Effects of set-repetition configuration in eccentric exercise on muscle damage and the repeated bout effect.

    Science.gov (United States)

    Chan, R; Newton, M; Nosaka, K

    2012-07-01

    The number of eccentric contractions is a factor affecting the magnitude of muscle damage; however, it is unknown whether set-repetition configurations for the same total number of eccentric contractions affect the muscle damage. The present study investigated whether different set-repetition configurations would result in different force output during eccentric exercise and different magnitude of muscle damage following the first and second exercise bouts. Ten non-resistance-trained men (26.1 ± 4.1 years) performed two bouts of eccentric exercise of the elbow flexors of each arm (4 bouts in total). One arm performed 3 sets of 10 maximal eccentric contractions (3 × 10) and the contralateral arm performed 10 sets of 3 maximal eccentric contractions (10 × 3), and each arm performed 20 sets of 3 maximal eccentric contractions (20 × 3) 4 weeks after the first bout. The order of the exercise (3 × 10, 10 × 3) and the use of arm (dominant, non-dominant) were counterbalanced amongst subjects. The torque produced over 30 eccentric contractions was similar between 3 × 10 and 10 × 3, and the changes in torque during 20 × 3 were similar between arms. Maximal voluntary contraction strength, range of motion, biceps brachii cross-sectional area and muscle soreness changed significantly (P exercise without significant differences between 3 × 10 and 10 × 3, and changes in the measures following 20 × 3 were similar between arms, except for range of motion (ROM). No significant difference in the changes in any measures except ROM was evident when compared between the first and second bouts. These results showed that changing the set-repetition configuration had little effect on muscle damage.

  20. The Effectiveness of Nutritional Screening in Hospital and Primary Care Settings: a Systematic Review

    Directory of Open Access Journals (Sweden)

    A Rashidian

    2005-10-01

    Full Text Available Objectives: To determine the effectiveness of nutritional screening programmes in improving quality of care and patient outcomes compared with usual care. Methods: Searches were performed on MEDLINE, EMBASE, CINHAL, the Cochrane database, and Current Controlled Trials. Due to the assumed scarcity of high quality evidence, interventional studies in hospital or primary care settings with adequate reporting and comparisons were considered as eligible. Team members met after reviewing the papers. Decisions on inclusion or exclusion of papers were made when all agreed. Two reviewers independently extracted data from included studies. Results: 705 abstracts were considered and thirty full-text papers were ordered and reviewed. Following further review of the extracted data two papers met the inclusion criteria. One was a clustered randomized study of 26 general practices to evaluate the effectiveness of screening for elderly ailments including malnutrition. It concluded nutritional screening did not improve referral to dieticians, detection of nutritional problems, or patients’ quality of life. This study was underpowered for evaluating the effectiveness of nutritional screening. A non-randomized controlled before-after study of four hospital wards concluded that intervention improved weight recording, but not referral to dieticians or care at the mealtime of at risk patients. Discussion: Very few studies assess the effectiveness of nutritional screening with relevant outcomes and acceptable quality. The available evidence does not support systematic application of screening tools to hospital, or general practice patients. Given the current level of interest and political support for nutritional screening, further studies are urgently required.

  1. Effect of individualized goal-setting on college biology students' locus of control

    Science.gov (United States)

    Schafer, John E.

    This study investigated the effect of Individualized Goal-Setting A-T, relative to Classic A-T, on a student's locus of control (generalized and academic). This study also examined the effect of pretesting, relative to no pretesting, on a student's locus of control. Sixty students in an introductory, Audio-Tutorial, college zoology course were randomly assigned to treatment and control groups. Control groups (Classic A-T) completed the course in the usual manner. Treatment groups (IGS A-T) completed the course in the usual manner with one exception. That is, they used a different format for Optional Minicourse mastery. This new format released greater control to students over means as well as ends of minicourse mastery. Data were collected through use of the Solomon Four-Group design, with two levels of treatment (Classic A-T, IGS A-T) and two levels of pretesting (pretest, no pretest). Instruments included the Rotter I-E and Schafer Academic I-E Locus of Control Scales. Posttest scores were analyzed by a 2 × 2 multivariate analysis of variance (MANOVA).The following conclusions were made (p < 0.10).1IGS A-T, relative to Classic A-T, has no significant effect on a student's locus of control.2Pretesting, relative to no pretesting, has no significant effect on posttest locus of control.

  2. Pollen viability and its effect on fruit set of oil palm (Elaeis guineensis Jacq.

    Directory of Open Access Journals (Sweden)

    ALFIN WIDIASTUTI

    2008-01-01

    Full Text Available The research was aimed at studying (1 the decline of pollen viability during storage, and (2 the effect of pollen amount on fruit set of oil palm (Elaeis guineensis Jacq.. The experiment was conducted at PT. Dami Mas Sejahtera and PT. Sinar Mas Agro Resource and Technology (SMART Tbk, Riau from February to August 2004. The first experiment was investigated up to six months storage period in the refrigerator, whereas in the second experiment a randomized complete block design with two factors was used: length of storage, i.e. 0, 1 and 2 months and amount of pollen, i.e. 0.022, 0.044, 0.066, 0.088, and 0.11 g mixed with powder to 10g to pollinate an inflorescence. The result showed that the viability of pollen started to decline three months after storage from about 92% to 83%, and declined to about 75% after six months of storage. Result of the second experiment showed that storage of pollen up to two months did not affect percentage of normal fruit, although the percentage of parthenocarpic fruits was decreased. This could be due to the high viability of pollen as the viability was remained high (about 90% after being stored for two months in the refrigerator. Pollen with high viability could be used in a smaller amount to pollinate a female inflorescence without affecting fruit set of about 70-76%.SD037 had a higher reproductive success than SD038 and SD39.

  3. The hemodynamic basis for positional- and inter-fetal dependent effects in dual arterial supply of mouse pregnancies.

    Directory of Open Access Journals (Sweden)

    Tal Raz

    Full Text Available In mammalian pregnancy, maternal cardiovascular adaptations must match the requirements of the growing fetus(es, and respond to physiologic and pathologic conditions. Such adaptations are particularly demanding for mammals bearing large-litter pregnancies, with their inherent conflict between the interests of each individual fetus and the welfare of the entire progeny. The mouse is the most common animal model used to study development and genetics, as well as pregnancy-related diseases. Previous studies suggested that in mice, maternal blood flow to the placentas occurs via a single arterial uterine loop generated by arterial-arterial anastomosis of the uterine artery to the uterine branch of the ovarian artery, resulting in counter bi-directional blood flow. However, we provide here experimental evidence that each placenta is actually supplied by two distinct arterial inputs stemming from the uterine artery and from the uterine branch of the ovarian artery, with position-dependent contribution of flow from each source. Moreover, we report significant positional- and inter-fetal dependent alteration of placental perfusion, which were detected by in vivo MRI and fluorescence imaging. Maternal blood flow to the placentas was dependent on litter size and was attenuated for placentas located centrally along the uterine horn. Distinctive apposing, inter-fetal hemodynamic effects of either reduced or elevated maternal blood flow, were measured for placenta of normal fetuses that are positioned adjacent to either pathological, or to hypovascular Akt1-deficient placentas, respectively. The results reported here underscore the critical importance of confounding local and systemic in utero effects on phenotype presentation, in general and in the setting of genetically modified mice. The unique robustness and plasticity of the uterine vasculature architecture, as reported in this study, can explain the ability to accommodate varying litter sizes, sustain

  4. The effects of goal involvement on moral behavior in an experimentally manipulated competitive setting.

    Science.gov (United States)

    Sage, Luke; Kavussanu, Maria

    2007-04-01

    In this experiment we examined the effects of task and ego involvement on three measures of moral behavior--prosocial choice, observed prosocial behavior, and observed antisocial behavior--in a competitive setting. We also investigated sex differences in moral behavior. Male (n = 48) and female (n = 48) college students were randomly assigned to a task-involving, an ego-involving, or a control condition. Participants played two 10-min games of table soccer and completed measures of prosocial choice, goal involvement, goal orientation, and demographics. The two games were recorded, and frequencies of prosocial and antisocial behavior were coded. Players assigned to the task-involving condition were higher in prosocial choice than those in the ego-involving or control conditions. Individuals in the ego-involving condition displayed more antisocial behaviors than those in the task-involving or control conditions. Finally, females displayed more prosocial behaviors than males.

  5. A Rough Set-Based Effective State Identification Method of Multisensor Tool Condition Monitoring System

    Directory of Open Access Journals (Sweden)

    Nan Xie

    2014-06-01

    Full Text Available Multisensor improves the accuracy of machine tool condition monitoring system, which provides the critical feedback information to the manufacture process controller. Multisensor monitoring system needs to collect abundant data to employ attribute extraction, election, reduction, and classification to form the decision knowledge. A machine tool condition monitoring system has been built and the method of tool condition decision knowledge discovery is also presented. Multiple sensors include vibration, force, acoustic emission, and main spindle current. The novel approach engages rough theory as a knowledge extraction tool to work on the data that are obtained from both multisensor and machining parameters and then extracts a set of minimal state identification rules encoding the preference pattern of decision making by domain experts. By means of the knowledge acquired, the tool conditions are identified. A case study is presented to illustrate that the approach produces effective and minimal rules and provides satisfactory accuracy.

  6. Meta-analysis of choice set generation effects on route choice model estimates and predictions

    DEFF Research Database (Denmark)

    Prato, Carlo Giacomo

    2012-01-01

    are applied for model estimation and results are compared to the ‘true model estimates’. Last, predictions from the simulation of models estimated with objective choice sets are compared to the ‘postulated predicted routes’. A meta-analytical approach allows synthesizing the effect of judgments...... for the implementation of path generation techniques, since a large number of models generate a large amount of results that are otherwise difficult to summarize and to process. Meta-analysis estimates suggest that transport modelers should implement stochastic path generation techniques with average variance of its......Large scale applications of behaviorally realistic transport models pose several challenges to transport modelers on both the demand and the supply sides. On the supply side, path-based solutions to the user assignment equilibrium problem help modelers in enhancing the route choice behavior...

  7. Effect of set size, age, and mode of stimulus presentation on information-processing speed.

    Science.gov (United States)

    Norton, J. C.

    1972-01-01

    First, second, and third grade pupils served as subjects in an experiment designed to show the effect of age, mode of stimulus presentation, and information value on recognition time. Stimuli were presented in picture and printed word form and in groups of 2, 4, and 8. The results of the study indicate that first graders are slower than second and third graders who are nearly equal. There is a gross shift in reaction time as a function of mode of stimulus presentation with increase in age. The first graders take much longer to identify words than pictures, while the reverse is true of the older groups. With regard to set size, a slope appears in the pictures condition in the older groups, while for first graders, a large slope occurs in the words condition and only a much smaller one for pictures.

  8. Effectiveness and Safety of Arnica montana in Post-Surgical Setting, Pain and Inflammation.

    Science.gov (United States)

    Iannitti, Tommaso; Morales-Medina, Julio César; Bellavite, Paolo; Rottigni, Valentina; Palmieri, Beniamino

    2016-01-01

    Arnica montana has been widely used as a homeopathic remedy for the treatment of several inflammatory conditions in pain management and postoperative settings. This review gives an overview of the therapeutic use of Arnica montana in the above-mentioned fields also focusing on its mechanisms of action learned from animal models and in vitro studies. Arnica montana is more effective than placebo when used for the treatment of several conditions including post-traumatic and postoperative pain, edema, and ecchymosis. However, its dosages and preparations used have produced substantial differences in the clinical outcome. Cumulative evidence suggests that Arnica montana may represent a valid alternative to non-steroidal anti-inflammatory drugs, at least when treating some specific conditions.

  9. The effects of self-monitoring and supervisor feedback on staff performance in a residential setting.

    Science.gov (United States)

    Richman, G S; Riordan, M R; Reiss, M L; Pyles, D A; Bailey, J S

    1988-01-01

    We evaluated the effects of a self-monitoring procedure to increase staff on-task behavior and adherence to scheduled activities. Self-monitoring involved the use of activity cards that staff members completed and carried with them to assist in determining the activities for which they were responsible at any given time. Increases in both on-schedule and on-task behavior resulted. Supervisor feedback was subsequently added because some staff members did not maintain consistently high levels of performance. Generalization data indicated that staff members implemented the procedure during evening hours without specific programming. The advantages and limitations of using a self-monitoring procedure for improving performance of staff members in residential settings are discussed.

  10. Effect of poly car boxy late admixtures on portland cement paste setting and rheological behaviour

    Directory of Open Access Journals (Sweden)

    Puertas, F.

    2005-03-01

    Full Text Available The objective of the work was to determine the effects of polycarboxilated-type admixture on the setting times and the rheological properties of different types of cements including CEM I 42.5 R, CEM Il/B-V 42.5 N and CEM III/B 32.5 N, defined according to the UNE EN 197-1:2000 standard. The results show that there is a lineal relationship between the initial setting times and the admixture dosage. Mathematical equations that model this behaviour for each of the cements have been determined. The data obtained from the minislump test and from the rheological parameters determined using the rheometer (plastic viscosity and yield stress point to similar conclusions. It was also verified that the workability effect of the polycarboxilate admixture is most intense for blended cements.

    El objetivo de este trabajo ha sido estudiar el efecto de la dosificación de un aditivo basado en policarboxilatos sobre el inicio de tiempo de fraguado y las propiedades reo lógicas en pastas de diferentes tipos de cemento (CEM 142.5 R, CEM 11/ B-V42.5 NYCEMIII/B 32.5 N-Norma EN 197-1:2000. existe una relación lineal entre el inicio del fraguado y la dosificación del aditivo, se han determinado las ecuaciones matemáticas que describen este comportamiento para cada cemento, los resultados obtenidos sobre la fluidez de la pasta en el ensayo del "minislump" coinciden con la evolución de los valores de los parámetros reológicos (esfuerzo de cizalladura y viscosidad plástica determinados a través de un reómetro. el efecto fluidificante del aditivo superplastificante basado en policarboxilatos es mucho más marcado en cementos que contienen adiciones.

  11. A Study to Determine the Teaching Effectiveness of Faculty in Courses Taught on a Multiple Section Basis.

    Science.gov (United States)

    Bukowski, Joseph E.

    The present study attempted to discover if significant differences in grade distributions occurred in certain accounting courses taught on a multiple section basis at Johnson & Wales College during the academic years 1972-1973 and 1973-1974. All multiple section courses for the above mentioned years were identified and grade distributions…

  12. Potential future impact of a partially effective HIV vaccine in a southern African setting.

    Directory of Open Access Journals (Sweden)

    Andrew N Phillips

    Full Text Available It is important for public health and within the HIV vaccine development field to understand the potential population level impact of an HIV vaccine of partial efficacy--both in preventing infection and in reducing viral load in vaccinated individuals who become infected--in the context of a realistic future implementation scenario in resource limited settings.An individual level model of HIV transmission, progression and the effect of antiretroviral therapy was used to predict the outcome to 2060 of introduction in 2025 of a partially effective vaccine with various combinations of efficacy characteristics, in the context of continued ART roll-out in southern Africa.In the context of our base case epidemic (in 2015 HIV prevalence 28% and incidence 1.7 per 100 person years, a vaccine with only 30% preventative efficacy could make a substantial difference in the rate with which HIV incidence declines; the impact on incidence in relative terms is projected to increase over time, with a projected 67% lower HIV incidence in 2060 compared with no vaccine introduction. The projected mean decline in the general adult population death rate 2040-2060 is 11%. A vaccine with no prevention efficacy but which reduces viral load by 1 log is predicted to result in a modest (14% reduction in HIV incidence and an 8% reduction in death rate in the general adult population (mean 2040-2060. These effects were broadly similar in multivariable uncertainty analysis.Introduction of a partially effective preventive HIV vaccine would make a substantial long-term impact on HIV epidemics in southern Africa, in addition to the effects of ART. Development of an HIV vaccine, even of relatively low apparent efficacy at the individual level, remains a critical global public health goal.

  13. HIGHLY EFFECTIVE CHEMICAL MODIFIERS FOR PRODUCTION OF CONCRETES WITH PRE-SET PROPERTIES

    Directory of Open Access Journals (Sweden)

    Tkach Evgeniya Vladimirovna

    2012-10-01

    Full Text Available The paper demonstrates the application of industrial by-products and recycled materials. Waterproofing admixtures improve the structure and the properties of the cement stone. Development and preparation of highly effective waterproofing modifiers of durable effect, as well as development of the process procedure parameters, including mixing, activation, heat treatment, etc. are to be implemented. The composition of waterproofing modifiers is to be fine-tuned to synergize the behaviour of various ingredients of cement systems to assure the substantial improvement of their strength, freeze- and corrosion resistance. Multi-functional waterproofing admixtures were used to produce highly effective modified concretes. The key idea of the new method of modifying cement-based building materials is that the waterproofing admixture concentration is to exceed 10% of the weight of the binding agent within the per-unit weight of the cement stone, given that its strength does not deteriorate. GKM-type modifier coupled with organo-mineral waterproofing admixture concentration agent GT-M may be recommended for mass use in the manufacturing of hydraulic concrete and reinforced concrete products. Overview of their practical implementation has proven that waterproofing modifier GKM-S, if coupled with waterproofing admixture concentration agent GT-M, improves the corrosion control inside the cement stone and makes it possible to manufacture durable concrete and reinforced concrete products that demonstrate pre-set physical and processing behaviour. Comprehensive concrete modification by modifier GKM-S and waterproofing admixture concentration agent GT-M may be regarded as one of the most ambitious methods of production of highly effective waterproof concretes.

  14. Effect of layer thickness setting on deposition characteristics in direct energy deposition (DED) process

    Science.gov (United States)

    Shim, Do-Sik; Baek, Gyeong-Yun; Seo, Jin-Seon; Shin, Gwang-Yong; Kim, Kee-Poong; Lee, Ki-Yong

    2016-12-01

    Direct energy deposition is an additive manufacturing technique that involves the melting of metal powder with a high-powered laser beam and is used to build a variety of components. In laser-assisted metal deposition, the mechanical and metallurgical properties achieved are influenced by many factors. This paper addresses methods for selecting an appropriate layer thickness setting, which is an important parameter in layer-by-layer deposition manufacturing. A new procedure is proposed for determining the layer thickness setting for use in slicing of a part based on the single-layer height for a given depositing condition. This procedure was compared with a conventional method that uses an empirically determined layer thickness and with a feedback control method. The micro-hardness distribution, location of the melting pool, and microstructures of the deposited layers after deposition of a simple target shape were investigated for each procedure. The experimental results show that even though the feedback control method is the most effective method for obtaining the desired geometry, the deposited region was characterized by inhomogeneity of micro-hardness due to the time-variable depositing conditions involved. The largest dimensional error was associated with the conventional deposition procedure, which produced a rise in the melting zone due to over-deposition with respect to the slicing thickness, especially at the high laser power level considered. In contrast, the proposed procedure produced a stable melting zone position during deposition, which resulted in the deposited part having reasonable dimensional accuracy and uniform micro-hardness throughout the deposited region.

  15. ELT Materials: The Key to Fostering Effective Teaching and Learning Settings

    Directory of Open Access Journals (Sweden)

    Núñez Pardo Astrid

    2009-11-01

    Full Text Available Our article aims at providing teachers with an overview for materials development, taking into account the experience gained by two teachers in the English Programme of the School of Education at Universidad Externado de Colombia in Bogotá. This experience has helped us achieve better teaching and learning conditions for our university students in their quest to learn a foreign language. This paper addresses the issue of the role of teachers as textbook developers, and how they can meet materials development demands by integrating a clear conceptualisation and set of principles as well as their essential components. Key words: Materials development, text developers, materials development demands, effective teaching and learning settings Este artículo brinda a los profesores de inglés un panorama del desarrollo de materiales con base en nuestra experiencia como profesoras del Programa de Inglés de la Facultad de Educación de la Universidad Externado de Colombia, en Bogotá. Esta experiencia ha permitido mejorar las condiciones de aprendizaje de nuestros estudiantes de inglés como lengua extrajera. El documento se centra en el papel de los profesores como diseñadores de textos para cursos de inglés, y cómo ellos pueden satisfacer las exigencias que demanda el desarrollo de materiales, integrando una clara conceptualización, sus principios y sus componentes esenciales. Palabras clave: Diseño de materiales, diseñadores de textos, requisitos para el desarrollo de materiales, ambientes efectivos de enseñanza-aprendizaje

  16. Effects of Single Vs. Multiple Sets Water-Based Resistance Training on Maximal Dynamic Strength in Young Men

    Directory of Open Access Journals (Sweden)

    Buttelli Adriana Cristine Koch

    2015-09-01

    Full Text Available The aim of this study was to compare the effects of single vs. multiple sets water-based resistance training on maximal dynamic strength in young men. Twenty-one physically active young men were randomly allocated into 2 groups: a single set group (SS, n=10 and a multiple sets group (MS, n=11. The single set program consisted of only 1 set of 30 s, whereas the multiple sets comprised 3 sets of 30 s (rest interval between sets equaled 1 min 30 s. All the water-based resistance exercises were performed at maximal effort and both groups trained twice a week for 10 weeks. Upper (bilateral elbow flexors and bilateral elbow extensors, peck deck and inverse peck deck as well as lower-body (bilateral knee flexors and unilateral knee extensors one-repetition maximal tests (1RM were used to assess changes in muscle strength. The training-related effects were assessed using repeated measures two-way ANOVA (α=5%. Both SS and MS groups increased the upper and lower-body 1RM, with no differences between groups. Therefore, these data show that the maximal dynamic strength significantly increases in young men after 10 weeks of training in an aquatic environment, although the improvement in the strength levels is independent of the number of sets performed.

  17. Systems Biology and Biomarkers of Early Effects for Occupational Exposure Limit Setting.

    Science.gov (United States)

    DeBord, D Gayle; Burgoon, Lyle; Edwards, Stephen W; Haber, Lynne T; Kanitz, M Helen; Kuempel, Eileen; Thomas, Russell S; Yucesoy, Berran

    2015-01-01

    In a recent National Research Council document, new strategies for risk assessment were described to enable more accurate and quicker assessments. This report suggested that evaluating individual responses through increased use of bio-monitoring could improve dose-response estimations. Identification of specific biomarkers may be useful for diagnostics or risk prediction as they have the potential to improve exposure assessments. This paper discusses systems biology, biomarkers of effect, and computational toxicology approaches and their relevance to the occupational exposure limit setting process. The systems biology approach evaluates the integration of biological processes and how disruption of these processes by chemicals or other hazards affects disease outcomes. This type of approach could provide information used in delineating the mode of action of the response or toxicity, and may be useful to define the low adverse and no adverse effect levels. Biomarkers of effect are changes measured in biological systems and are considered to be preclinical in nature. Advances in computational methods and experimental -omics methods that allow the simultaneous measurement of families of macromolecules such as DNA, RNA, and proteins in a single analysis have made these systems approaches feasible for broad application. The utility of the information for risk assessments from -omics approaches has shown promise and can provide information on mode of action and dose-response relationships. As these techniques evolve, estimation of internal dose and response biomarkers will be a critical test of these new technologies for application in risk assessment strategies. While proof of concept studies have been conducted that provide evidence of their value, challenges with standardization and harmonization still need to be overcome before these methods are used routinely.

  18. Effects of ostracism and sex on alcohol consumption in a clinical laboratory setting.

    Science.gov (United States)

    Bacon, Amy K; Cranford, Alexi N; Blumenthal, Heidemarie

    2015-09-01

    Drinking to cope with negative affect is a drinking pattern that leads to problematic alcohol use both in college and after graduation. Despite theory and correlational evidence to this effect, establishing a link between stress and alcohol consumption among college students in the laboratory has yielded both a limited number of studies and, at times, inconsistent results. The present study attempts to resolve these issues through investigating the effects of an ecologically relevant stressor-ostracism-on alcohol consumption in a clinical laboratory setting. Social drinking college students (N = 40; 55% female) completed a 5-min game of Cyberball and were randomly assigned either to be included or excluded in the virtual ball-toss game. The amount (in ml) of beer consumed in a subsequent mock taste test served as our primary dependent variable, with breath alcohol concentration (BrAC) as a secondary dependent variable. Results indicated that excluded participants reported a trend toward an increase in negative affect from pre- to post-Cyberball, and endorsed significantly lower self-esteem, belonging, control, and belief in a meaningful existence compared to included participants. A significant Sex × Condition effect indicated that excluded women consumed less beer than both included women and excluded men, supported by a nonsignificant trend in BrAC. Men did not differ in their consumption of beer as a result of Cyberball condition. Implications of sex and social context on alcohol use are discussed, as well as ostracism as a method for investigating relationships between social stress and alcohol use.

  19. Vapor intrusion in urban settings: effect of foundation features and source location.

    Science.gov (United States)

    Yao, Yijun; Pennell, Kelly G; Suuberg, Eric

    2011-01-01

    In many urban settings, groundwater contains volatile organic compounds, such as tricholoroethene, tetrachloroethene, benzene, etc., at concentrations that are at or slightly below non-potable groundwater standards. Some non-potable groundwater standards do not protect against human health risks that might result from vapor intrusion. Vapor intrusion is a process by which vapor phase contaminants present in the subsurface migrate through the soil and ultimately enter a building through foundation cracks. The end result is a decrease in air quality within the building. Predicting whether or not vapor intrusion will occur at rates sufficient to cause health risks is extremely difficult and depends on many factors. In many cities, a wide-range of property uses take place over a relatively small area. For instance, schools, commercial buildings and residential buildings may all reside within a few city blocks. Most conceptual site models assume the ground surface is open to the atmosphere (i.e. green space); however the effect that an impervious surface (e.g. paving) may have on vapor transport rates is not routinely considered. Using a 3-D computational fluid dynamics model, we are investigating how the presence of impervious surfaces affects vapor intrusion rates. To complement our modeling efforts, we are in the initial stages of conducting a field study in a neighborhood where vapor intrusion is occurring.

  20. Blended Learning versus Traditional Classroom Settings: Assessing Effectiveness and Student Perceptions in an MBA Accounting Course.

    Directory of Open Access Journals (Sweden)

    Clement C. Chen

    2007-01-01

    Full Text Available A survey was conducted of Master of Business Administration (MBA students in an accounting class at a university in the Northern United States to compare students’ assessments of course effectiveness and overall satisfaction with the course. One group of students were enrolled in a traditional in-class section, and another group in a “blended-learning” section in which the primary course delivery method was online, but in which students met in class on a limited number of occasions. Overall perceptions of the course, instructor and learning outcomes were positive for both groups. Students also felt strongly that they would use the material in their careers. The majority of students in the blended learning section indicated that they would take another accounting course using that approach if it were offered. However, some interesting differences were noted. Specifically, students in the traditional setting were more satisfied with the clarity of instruction. On the other hand, students in the blended-learning section felt more strongly that they gained an appreciation of the concepts in the field. Blended-learning students also indicated more strongly that their analytical skills improved as a result of the course. The results suggest that the two delivery methods were similar in terms of final learning outcomes, but that both may be improved by incorporating aspects of the other. The Journal of Educators Online, Volume 4, Number 1, January 2007 1

  1. Effects of polar stratospheric clouds in the Nimbus 7 LIMS Version 6 data set

    Science.gov (United States)

    Remsberg, Ellis; Harvey, V. Lynn

    2016-07-01

    The historic Limb Infrared Monitor of the Stratosphere (LIMS) measurements of 1978-1979 from the Nimbus 7 satellite were re-processed with Version 6 (V6) algorithms and archived in 2002. The V6 data set employs updated radiance registration methods, improved spectroscopic line parameters, and a common vertical resolution for all retrieved parameters. Retrieved profiles are spaced about every 1.6° of latitude along orbits and include the additional parameter of geopotential height. Profiles of O3 are sensitive to perturbations from emissions of polar stratospheric clouds (PSCs). This work presents results of implementing a first-order screening for effects of PSCs using simple algorithms based on vertical gradients of the O3 mixing ratio. Their occurrences are compared with the co-located, retrieved temperatures and related to the temperature thresholds needed for saturation of H2O and/or HNO3 vapor onto PSC particles. Observed daily locations where the major PSC screening criteria are satisfied are validated against PSCs observed with the Stratospheric Aerosol Monitor (SAM) II experiment also on Nimbus 7. Remnants of emissions from PSCs are characterized for O3 and HNO3 following the screening. PSCs may also impart a warm bias in the co-located LIMS temperatures, but by no more than 1-2 K at the altitudes of where effects of PSCs are a maximum in the ozone; thus, no PSC screening was applied to the V6 temperatures. Minimum temperatures vary between 187 and 194 K and often occur 1 to 2 km above where PSC effects are first identified in the ozone (most often between about 21 and 28 hPa). Those temperature-pressure values are consistent with conditions for the existence of nitric acid trihydrate (NAT) mixtures and to a lesser extent of super-cooled ternary solution (STS) droplets. A local, temporary uptake of HNO3 vapor of order 1-3 ppbv is indicated during mid-January for the 550 K surface. Seven-month time series of the distributions of LIMS O3 and HNO3 are shown

  2. Effects of Polar Stratospheric Clouds in the Nimbus 7 LIMS Version 6 Data Set

    Science.gov (United States)

    Remsberg, Ellis; Harvey, V. Lynn

    2016-01-01

    The historic Limb Infrared Monitor of the Stratosphere (LIMS) measurements of 1978-1979 from the Nimbus 7 satellite were re-processed with Version 6 (V6) algorithms and archived in 2002. The V6 data set employs updated radiance registration methods, improved spectroscopic line parameters, and a common vertical resolution for all retrieved parameters. Retrieved profiles are spaced about every 1.6 of latitude along orbits and include the additional parameter of geopotential height. Profiles of O3 are sensitive to perturbations from emissions of polar stratospheric clouds (PSCs). This work presents results of implementing a first-order screening for effects of PSCs using simple algorithms based on vertical gradients of the O3 mixing ratio. Their occurrences are compared with the co-located, retrieved temperatures and related to the temperature thresholds needed for saturation of H2O and/or HNO3 vapor onto PSC particles. Observed daily locations where the major PSC screening criteria are satisfied are validated against PSCs observed with the Stratospheric Aerosol Monitor (SAM) II experiment also on Nimbus 7. Remnants of emissions from PSCs are characterized for O3 and HNO3 following the screening. PSCs may also impart a warm bias in the co-located LIMS temperatures, but by no more than 1-2K at the altitudes of where effects of PSCs are a maximum in the ozone; thus, no PSC screening was applied to the V6 temperatures. Minimum temperatures vary between 187 and 194K and often occur 1 to 2 km above where PSC effects are first identified in the ozone (most often between about 21 and 28 hPa). Those temperature-pressure values are consistent with conditions for the existence of nitric acid trihydrate (NAT) mixtures and to a lesser extent of super-cooled ternary solution (STS) droplets. A local, temporary uptake of HNO3 vapor of order 1-3 ppbv is indicated during mid-January for the 550K surface. Seven-month time series of the distributions of LIMS O3 and HNO3 are shown based

  3. Improving Library Effectiveness: A Proposal for Applying Fuzzy Set Concepts in the Management of Large Collections.

    Science.gov (United States)

    Robinson, Earl J.; Turner, Stephen J.

    1981-01-01

    Fuzzy set theory, a mathematical modeling technique that allows for the consideration of such factors as "professional expertise" in decision making, is discussed as a tool for use in libraries--specifically in collection management. The fundamentals of fuzzy set theory are introduced and a reference list is included. (JL)

  4. The effects of alcohol expectancies on drinking behaviour in peer groups: Observations in a naturalistic setting

    NARCIS (Netherlands)

    Bot, S.M.; Engels, R.C.M.E.; Knibbe, R.A.

    2005-01-01

    AIMS: To study the functionality of alcohol expectancies in predicting drinking behaviour in existing peer groups of young adults in a 'naturalistic' setting. DESIGN AND SETTING: Young adults were invited to join an experiment with their peer group in a bar annex laboratory. During a 'break' of 50 m

  5. [Effect of algorithms for calibration set selection on quantitatively determining asiaticoside content in Centella total glucosides by near infrared spectroscopy].

    Science.gov (United States)

    Zhan, Xue-yan; Zhao, Na; Lin, Zhao-zhou; Wu, Zhi-sheng; Yuan, Rui-juan; Qiao, Yan-jiang

    2014-12-01

    The appropriate algorithm for calibration set selection was one of the key technologies for a good NIR quantitative model. There are different algorithms for calibration set selection, such as Random Sampling (RS) algorithm, Conventional Selection (CS) algorithm, Kennard-Stone(KS) algorithm and Sample set Portioning based on joint x-y distance (SPXY) algorithm, et al. However, there lack systematic comparisons between two algorithms of the above algorithms. The NIR quantitative models to determine the asiaticoside content in Centella total glucosides were established in the present paper, of which 7 indexes were classified and selected, and the effects of CS algorithm, KS algorithm and SPXY algorithm for calibration set selection on the accuracy and robustness of NIR quantitative models were investigated. The accuracy indexes of NIR quantitative models with calibration set selected by SPXY algorithm were significantly different from that with calibration set selected by CS algorithm or KS algorithm, while the robustness indexes, such as RMSECV and |RMSEP-RMSEC|, were not significantly different. Therefore, SPXY algorithm for calibration set selection could improve the predicative accuracy of NIR quantitative models to determine asiaticoside content in Centella total glucosides, and have no significant effect on the robustness of the models, which provides a reference to determine the appropriate algorithm for calibration set selection when NIR quantitative models are established for the solid system of traditional Chinese medcine.

  6. Integrating a Moral Reasoning Game in a Blended Learning Setting: Effects on Students' Interest and Performance

    Science.gov (United States)

    Hong, Jon-Chao; Hwang, Ming-Yueh; Wu, Nien-Chen; Huang, Ying-Luan; Lin, Pei-Hsin; Chen, Yi-Ling

    2016-01-01

    A new approach to moral education using blended learning has been developed. This approach involves 10 scenarios that are designed as a web-based game and serves as a basis for group moral-consequence-based reasoning, which is developed based on a hypothetical-deductive model. The aim of the study was to examine the changes in students' blended…

  7. Incorporating Cost-Effectiveness Data in a Fair Process for Priority Setting Efforts; Comment on “Use of Cost-Effectiveness Data in Priority Setting Decisions: Experiences from the National Guidelines for Heart Diseases in Sweden”

    Directory of Open Access Journals (Sweden)

    Sitaporn Youngkong

    2015-07-01

    Full Text Available Cost-effectiveness data is useful for use in priority setting decisions in order to improve the efficiency of resources used. This paper thereby responds to Eckard et al. which addressed the use of cost-effectiveness data in the actual prioritization decisions in the Swedish national clinical guidelines for heart diseases. Based on a set of experiences on the use of economic evaluation in priority setting processes, this paper emphasizes the potential approach to incorporating cost-effectiveness data in the prioritization process to enhance transparency of the decisions, and highlights the importance of designing a fair decision-making process that can enforce the sustained implementation of cost-effectiveness data.

  8. Effectiveness of Teamwork in an Integrated Care Setting for Patients with COPD: Development and Testing of a Self-Evaluation Instrument for Interprofessional Teams

    Directory of Open Access Journals (Sweden)

    Anneke N Van Dijk-de Vries

    2016-04-01

    Full Text Available Introduction: Teamwork between healthcare providers is conditional for the delivery of integrated care. This study aimed to assess the usefulness of the conceptual framework Integrated Team Effectiveness Model for developing and testing of the Integrated Team Effectiveness Instrument. Theory and methods: Focus groups with healthcare providers in an integrated care setting for people with chronic obstructive pulmonary disease (COPD were conducted to examine the recognisability of the conceptual framework and to explore critical success factors for collaborative COPD practice out of this framework. The resulting items were transposed into a pilot instrument. This was reviewed by expert opinion and completed 153 times by healthcare providers. The underlying structure and internal consistency of the instrument were verified by factor analysis and Cronbach’s alpha. Results: The conceptual framework turned out to be comprehensible for discussing teamwork effectiveness. The pilot instrument measures 25 relevant aspects of teamwork in integrated COPD care. Factor analysis suggested three reliable components: teamwork effectiveness, team processes and team psychosocial traits (Cronbach’s alpha between 0.76 and 0.81. Conclusions and discussion: The conceptual framework Integrated Team Effectiveness Model is relevant in developing a practical full-spectrum instrument to facilitate discussing teamwork effectiveness. The Integrated Team Effectiveness Instrument provides a well-founded basis to self-evaluate teamwork effectiveness in integrated COPD care by healthcare providers. Recommendations are provided for the improvement of the instrument.

  9. Data sets for manuscript titled Unexpected benefits of reducing aerosol cooling effects

    Data.gov (United States)

    U.S. Environmental Protection Agency — These data sets were created using extensive model simulation results from the WRF-CMAQ model, population distributions, and through the use of an health impact...

  10. Effect of bitumen emulsion on setting, strength, soundness and moisture resistance of oxychloride cement

    Indian Academy of Sciences (India)

    M P S Chandrawat; T N Ojha; R N Yadav

    2001-06-01

    Addition of bitumen emulsion to the matrix has been found to improve strength and soundness of the product while decreasing the initial setting periods. Thus, bitumen emulsion as an admixture in magnesia cement is a moisture proofing and strengthening material.

  11. Interaction effects of treatment setting and client characteristics on retention and completion.

    Science.gov (United States)

    Klein, Chris; di Menza, Salvatore; Arfken, Cynthia; Schuster, Charles R

    2002-01-01

    Client-treatment matching assumes treatment outcome will be improved if characteristics of clients are matched to specific elements of treatment. Few empirical studies, however, have examined matching across different types of treatment settings. The present research examined differences in demographics and substance-related problems in populations admitted to three substance abuse treatment settings--outpatient (n = 1132), intensive outpatient (n = 1190), and residential (n = 149)--and tested whether interactions between client characteristics and type of setting predicted rates of 30-day retention and treatment completion. In addition, three specific hypotheses based on prior theoretical and empirical investigations were tested. Client characteristics included demographic information (e.g., sex, age, race) and Addiction Severity Index (ASI) composite scores. Client-setting interactions were found for both retention and completion. All three hypotheses received at least partial support. Implications for client assignment and future research are discussed.

  12. Effect of Set Potential on Hexavalent Chromium Reduction and Electricity Generation from Biocathode Microbial Fuel Cells

    KAUST Repository

    Huang, Liping

    2011-06-01

    Setting a biocathode potential at ?300 mV improved the subsequent performance of an MFC for Cr(VI) reduction compared to a control (no set potential). With this set potential, the startup time was reduced to 19 days, the reduction of Cr(VI) was improved to 19.7 mg/L d, and the maximum power density was increased to 6.4 W/m3 compared to the control (26 days, 14.0 mg/L d and 4.1 W/m3). Set potentials of ?150 mV and ?300 mV also improved system performance and led to similarly higher utilization of metabolic energy gained (PMEG) than set potentials of +200 mV and ?450 mV. We observed putative pili at ?150 and ?300 mV potentials, and aggregated precipitates on bacterial surfaces in both poised and nonpoised controls. These tests show that there are optimal potentials that can be set for developing a Cr(VI) biocathode. © 2011 American Chemical Society.

  13. Task-specific effects of tDCS-induced cortical excitability changes on cognitive and motor sequence set shifting performance.

    Directory of Open Access Journals (Sweden)

    Jorge Leite

    Full Text Available In this study, we tested the effects of transcranial Direct Current Stimulation (tDCS on two set shifting tasks. Set shifting ability is defined as the capacity to switch between mental sets or actions and requires the activation of a distributed neural network. Thirty healthy subjects (fifteen per site received anodal, cathodal and sham stimulation of the dorsolateral prefrontal cortex (DLPFC or the primary motor cortex (M1. We measured set shifting in both cognitive and motor tasks. The results show that both anodal and cathodal single session tDCS can modulate cognitive and motor tasks. However, an interaction was found between task and type of stimulation as anodal tDCS of DLPFC and M1 was found to increase performance in the cognitive task, while cathodal tDCS of DLPFC and M1 had the opposite effect on the motor task. Additionally, tDCS effects seem to be most evident on the speed of changing sets, rather than on reducing the number of errors or increasing the efficacy of irrelevant set filtering.

  14. Effect of Plant Growth Regulators on Fruit-set and Quality of Guava

    Directory of Open Access Journals (Sweden)

    Shreef Mahmood

    2016-12-01

    Full Text Available Two plant growth regulators: β-NOA (50 and 80 ppm and GA (200 and 250 ppm were applied to emasculated flowers at anthesis to set parthenocarpic fruit, while in the control treatment fruit set was achieved by natural pollination. The application of β-NOA found ineffective in setting parthenocarpic guava. No significant differences were observed in the length and diameter of fruit between parthenocarpic and naturally pollinated seeded fruit at different days after anthesis. The mean fruit weight, TSS and ascorbic acid content of parthenocarpic fruit were similar to that of seeded fruit. Significant higher amount of total polyphenol was detected in the seeded fruit than the parthenocarpic fruit. Although 200 ppm GA showed comparatively better response to fruit growth, TSS and ascorbic acid content than 250 ppm GA but not in a statistical level.

  15. The effectiveness of cognitive behavioral therapy for generalized anxiety disorder in a frontline service setting.

    Science.gov (United States)

    Kehle, Shannon M

    2008-01-01

    The goal of the current study was to test the generalizability of cognitive behavioral therapy (CBT) for generalized anxiety disorder (GAD) in a frontline service setting. Twenty-nine patients who presented to treatment clinics with problematic worry were provided CBT for GAD. Among the intent-to-treat sample, there were no significant changes in worry or depression from pre- to posttreatment. Treatment completers showed significant pre- to posttreatment reductions on measures of worry and depression. The magnitude of change was smaller than has been reported in randomized control trials (RCTs). Although the frontline service setting differed from RCT settings in multiple ways, treatment completers nonetheless achieved moderate to large decreases in self-reported worry and depression.

  16. Effects of heat treatment on shape-setting and non-linearmechanical properties of Nitinol stent

    Science.gov (United States)

    Liu, Xiaopeng; Wang, Yinong; Qi, Min; Yang, Dazhi

    2007-07-01

    NiTi shape memory alloy is a temperature sensitive material with non-linear mechanical properties and good biocompatibility, which can be used for medical devices such as stent, catheter guide wire and orthodontic wire. The majority of nitinol stents are of the self-expanding type basing on the superelasticity. Nitinol stents are shape set into the open condition and compressed and inserted into the delivery catheter. Additional the shape-setting treatment can be used as a tool to accurately tune the transformation temperatures and mechanical properties. In this study, different heat treatments have been performed on the Ti-50.7at%Ni alloy wires. And results of shape-setting, austenite transformation finish temperature and non-linear mechanical property of NiTi shape memory alloy at body temperature have been investigated. The experimental results show that the proper shape-setting temperature should be chosen between 450-550 °C. And the shape-setting results were stabilization when the NiTi wires were constrain-treated at 500 and 550°C and ageing time longer than 10 minutes. The austenite finish temperatures increased with ageing time and increased first and then decreased with ageing temperature. The peak values were obtained at 400°C. When the heat treatments was performed at the same temperature, both the upper plateau stresses and lower plateau stresses decreased with the ageing time. Most of treated nitinol wires owned good recovery ability at body temperature and the permanent sets were less than 0.05% when short time ageing treatment was performed at 500°C.

  17. Ion leaching of a glass-ionomer glass: an empirical model and effects on setting characteristics and strength.

    Science.gov (United States)

    Prentice, Leon H; Tyas, Martin J; Burrow, Michael F

    2007-01-01

    The release of ions from a glass-ionomer glass, which in the polyacid matrix effects the cross-linking and setting of a cement, can be modelled and initiated by acid-treatment in a dilute acid. This study examined the effect of time of acetic acid leaching on the working time, setting time, and strength of a model GIC. A reactive fluoride glass was immersed in hot acetic acid for 0 (control), 5, 15, 35, 65, 95 and 125 min, filtered and dried. The glass was mixed with an experimental GI liquid in a capsule system and the mixed pastes assessed for working and initial setting time. Compressive strength testing was undertaken according to ISO9917:2003. Immersion time had a significant effect on both working and setting time of the resultant pastes only up to 65 min of immersion, and corresponded with a thin-film ion diffusion model. Compressive strength did not vary significantly with immersion time. The glass-ionomer setting reaction can be conveniently retarded by immersion of the powder in acetic acid, without affecting strength. A reactivity model was developed, whereby the effects of various changes to the leaching process may be usefully examined.

  18. Investigating the Effectiveness of the Tutorials in Introductory Physics in Multiple Instructional Settings

    CERN Document Server

    Slezak, C; Endorf, R J; Braun, G A

    2011-01-01

    This paper examines the educational impact of the implementation of "Changes in Energy and Momentum" from the Tutorials in Introductory Physics in five different instructional settings. These settings include (1) a completely computer-based learning environment and (2) use of cooperative learning groups with varying levels of instructor support. Pre- and post-tests provide evidence that a computer-based implementation falls significantly short of classroom implementations which involve both collaborative learning groups and interactions with a teaching assistance. Other findings provide insight into the importance of certain elements of instructor training and the appropriate use of the tutorial as an initial introduction to a new concept.

  19. Research of the effect of saw blade set dullness on the dimensions of longitudinally cut fir and spruce slats

    Directory of Open Access Journals (Sweden)

    Svrzić Uroš

    2012-01-01

    Full Text Available This paper analyzes the problem of choosing the best way of operating and maintaining a set of circular saws intended for longitudinal processing. The study objective was the analysis of current procedures of tools usage and recommendations for their improvement, in order to achieve better quality and longer operating life of tools. The tested set (24+5 blades was mounted on multisaw blade machine which produces slats from fir or spruce planks for three-layer parquet. Changes in thickness of sawed slats, operation time between two sharpenings and blade size changes after removing saw blades from machine and aftesharpening, were monitored. Control x-charts were used for stability evaluation. Work quality of saw blade set for longitudinal cut of fir and spruce planks was presented by cost-effectiveness ratio, ratio of total costs (for purchase of set and its servicing and volume of sawed timber. The saw blade set did not reach the targeted coefficient based on the previous tests. After each sharpening, the set had a different persistence presented in time, and we could not determine the work dynamics. The persistence of saw blade set was affected by wood resin that accumulates on the saw blade surface, the method and angles of sharpening, work dynamics and the continuity of cutting.

  20. The molecular basis for the effectiveness, toxicity, and resistance to glucocorticoids : focus on the treatment of rheumatoid arthritis

    NARCIS (Netherlands)

    Buttgereit, F; Saag, KG; Cutolo, M; da Silva, JAP; Bijlsma, JWJ

    2005-01-01

    Glucocorticoids (GCs) have powerful and potent anti-inflammatory and immunomodulatory effects in rheumatoid arthritis ( RA) and many other diseases. These effects are mediated by up to four different mechanisms of action: cytosolic glucocorticoid receptor (cGCR)-mediated classical genomic and rapid

  1. TreeBASIS Feature Descriptor and Its Hardware Implementation

    Directory of Open Access Journals (Sweden)

    Spencer Fowers

    2014-01-01

    Full Text Available This paper presents a novel feature descriptor called TreeBASIS that provides improvements in descriptor size, computation time, matching speed, and accuracy. This new descriptor uses a binary vocabulary tree that is computed using basis dictionary images and a test set of feature region images. To facilitate real-time implementation, a feature region image is binary quantized and the resulting quantized vector is passed into the BASIS vocabulary tree. A Hamming distance is then computed between the feature region image and the effectively descriptive basis dictionary image at a node to determine the branch taken and the path the feature region image takes is saved as a descriptor. The TreeBASIS feature descriptor is an excellent candidate for hardware implementation because of its reduced descriptor size and the fact that descriptors can be created and features matched without the use of floating point operations. The TreeBASIS descriptor is more computationally and space efficient than other descriptors such as BASIS, SIFT, and SURF. Moreover, it can be computed entirely in hardware without the support of a CPU for additional software-based computations. Experimental results and a hardware implementation show that the TreeBASIS descriptor compares well with other descriptors for frame-to-frame homography computation while requiring fewer hardware resources.

  2. Effect of workload setting on propulsion technique in handrim wheelchair propulsion

    NARCIS (Netherlands)

    van Drongelen, Stefan; Arnet, Ursina; Veeger, DirkJan (H E. J); van der Woude, Lucas H. V.

    2013-01-01

    Objective: To investigate the influence of workload setting (speed at constant power, method to impose power) on the propulsion technique (i.e. force and timing characteristics) in handrim wheelchair propulsion. Method: Twelve able-bodied men participated in this study. External forces were measured

  3. The Effectiveness of a Unit Study-Technology Approach within the High School Band Rehearsal Setting

    Science.gov (United States)

    Gustafson-Hinds, Melissa A.

    2010-01-01

    The purpose of this research study was to investigate the usefulness of implementing a Comprehensive Musicianship (CMP)--Unit Study within a high school band rehearsal setting, using music technology as a supplementary tool. While previous studies have emphasized the many benefits of Comprehensive Musicianship, it is not clear how such an approach…

  4. Motivational Effects of Feedback and Goal-Setting on Group Performance.

    Science.gov (United States)

    Watson, Carol

    In studies examining the impact of performance information on motivation, both feedback and goal setting have been found to improve performance. To explore the generalizability of E. A. Locke's (1968) theory of task motivation to groups, 180 male masters of business administration (MBA) students were randomly organized into 60 three-person groups.…

  5. How to set up an effective national primary angioplasty network: lessons learned from five European countries

    DEFF Research Database (Denmark)

    Knot, Jiri; Widimsky, Petr; Wijns, William;

    2009-01-01

    AIMS: Percutaneous coronary interventions (PCI) are used to treat acute and chronic forms of coronary artery disease. While in chronic forms the main goal of PCI is to improve the quality of life, in acute coronary syndromes (ACS) timely PCI is a life-saving procedure - especially in the setting ...

  6. The Effects of Goal Setting, Contingent Reward, and Instruction on Writing Skills

    Science.gov (United States)

    Hansen, Blake D.; Wills, Howard P.

    2014-01-01

    Writing is one of the primary skills that children learn in school. Interventions that address performance deficits and skill deficits have been shown to improve aspects of elementary school children's writing. This study demonstrates performance-based interventions (goal setting, feedback, and contingent reward) and a skill-based…

  7. Effects of Contrasting Degrees of Privacy on Client Self-Disclosure in a Counseling Setting

    Science.gov (United States)

    Holahan, Charles J.; Slaikeu, Karl A.

    1977-01-01

    The study involved a laboratory analogue simulating invasion of privacy by a third party in a counseling setting. The experimental design included 74 subjects randomly assigned to three experimental conditions, private, invasion, and spatial divider. Results strongly demonstrated reduced privacy decreases client self-disclosure. (Author)

  8. The Effects of Goal Setting, Contingent Reward, and Instruction on Writing Skills

    Science.gov (United States)

    Hansen, Blake D.; Wills, Howard P.

    2014-01-01

    Writing is one of the primary skills that children learn in school. Interventions that address performance deficits and skill deficits have been shown to improve aspects of elementary school children's writing. This study demonstrates performance-based interventions (goal setting, feedback, and contingent reward) and a skill-based intervention…

  9. Excitation energy transfer efficiency: equivalence of transient and stationary setting and the absence of non-Markovian effects

    CERN Document Server

    Jesenko, Simon

    2013-01-01

    We analyze efficiency of excitation energy transfer in photosynthetic complexes in transient and stationary setting. In the transient setting the absorption process is modeled as an individual event resulting in a subsequent relaxation dynamics. In the stationary setting the absorption is a continuous stationary process, leading to the nonequilibrium steady state. We show that, as far as the efficiency is concerned, both settings can be considered to be the same, as they result in almost identical efficiency. We also show that non-Markovianity has no effect on the resulting efficiency, i.e., corresponding Markovian dynamics results in identical efficiency. Even more, if one maps dynamics to appropriate classical rate equations, the same efficiency as in quantum case is obtained.

  10. Investigating the effect of paralogs on microarray gene-set analysis

    LENUS (Irish Health Repository)

    Faure, Andre J

    2011-01-24

    Abstract Background In order to interpret the results obtained from a microarray experiment, researchers often shift focus from analysis of individual differentially expressed genes to analyses of sets of genes. These gene-set analysis (GSA) methods use previously accumulated biological knowledge to group genes into sets and then aim to rank these gene sets in a way that reflects their relative importance in the experimental situation in question. We suspect that the presence of paralogs affects the ability of GSA methods to accurately identify the most important sets of genes for subsequent research. Results We show that paralogs, which typically have high sequence identity and similar molecular functions, also exhibit high correlation in their expression patterns. We investigate this correlation as a potential confounding factor common to current GSA methods using Indygene http:\\/\\/www.cbio.uct.ac.za\\/indygene, a web tool that reduces a supplied list of genes so that it includes no pairwise paralogy relationships above a specified sequence similarity threshold. We use the tool to reanalyse previously published microarray datasets and determine the potential utility of accounting for the presence of paralogs. Conclusions The Indygene tool efficiently removes paralogy relationships from a given dataset and we found that such a reduction, performed prior to GSA, has the ability to generate significantly different results that often represent novel and plausible biological hypotheses. This was demonstrated for three different GSA approaches when applied to the reanalysis of previously published microarray datasets and suggests that the redundancy and non-independence of paralogs is an important consideration when dealing with GSA methodologies.

  11. The importance of basis states: an example using the Hydrogen basis

    CERN Document Server

    Forestell, Lindsay

    2015-01-01

    We use a simple system, the electron configuration in a Hydrogen-like atom, to demonstrate the importance of using a complete basis set to provide a proper quantum mechanical description. We first start with what might be considered a successful strategy --- to diagonalize a truncated Hamiltonian matrix, written in a basis consisting of Hydrogen ($Z=1$) basis states. This fails to provide the correct answer, and we then demonstrate that the continuum basis states provided the rest of the true wave function, for the bound ground states. This work then shows, in a relatively simple system, the need to utilize a complete basis set, consisting of both bound and continuum states.

  12. THE EFFECT OF SELF-SET GRADE GOALS AND CORE SELF-EVALUATIONS ON ACADEMIC PERFORMANCE: A DIARY STUDY.

    Science.gov (United States)

    Bipp, Tanja; Kleingeld, Ad; Van Den Tooren, Marieke; Schinkel, Sonja

    2015-12-01

    The aim of this diary study was to examine the effect of self-set grade goals and core self-evaluations on academic performance. Data were collected among 59 university students (M age = 18.4 yr., SD = 0.8) in a 2-wk. exam period on up to five exam days. Multilevel analyses revealed that the individual grade goals students set for their exams were positively related to the grades they obtained for these exams. However, the goal-performance relationship only applied to students scoring high on core self-evaluations. The results of this study contribute to the understanding of the effect of self-set grade goals and core self-evaluations on academic performance and imply important practical applications to enhance academic performance.

  13. Team building and perceived effort in an exercise setting: gender effects.

    Science.gov (United States)

    Bruner, Mark W; Spink, Kevin S

    2011-03-01

    This study examined the moderating role of gender on the team building (TB)/perceived effort relationship in an exercise setting. Youths (n=100) who participated in either a TB or control group exercise setting completed a measure of perceived effort prior to and following a TB intervention. A 2 (group)×2 (gender) ANCOVA controlling for baseline perceived effort revealed a significant interaction, F (1, 95)=4.50, p<.05. The interaction revealed that females in the TB condition reported significantly more perceived effort at the post-assessment than did those in the control condition whereas the perceived effort reported by males did not differ between conditions. These results provide preliminary evidence that gender may need to be considered in future TB investigations that include perceived effort as a dependent measure.

  14. Investigating the effectiveness of the tutorials in introductory physics in multiple instructional settings

    Directory of Open Access Journals (Sweden)

    C. Slezak1

    2011-12-01

    Full Text Available This paper examines the educational impact of the implementation of the tutorial activity “Changes in Energy and Momentum” from The Tutorials in Introductory Physics in five different instructional settings. These settings include (1 a completely computer-based learning environment and (2 use of cooperative learning groups with varying levels of instructor support. Pre- and post-tests provide evidence that a computer-based implementation falls significantly short of classroom implementations which involve both collaborative learning groups and interactions with a teaching assistance. Other findings provide insight into the importance of certain elements of instructor training and the appropriate use of the tutorial as an initial introduction to a new concept.

  15. A Common Set of Core Values - The Foundation for a More Effective Joint Force

    Science.gov (United States)

    2015-05-18

    common identity, encouraging consistent moral behavior, and developing trust. Far from diluting the cultures and uniqueness of the individual...diluting the cultures and uniqueness of the individual services, a common set of core values would increase synergy amongst the services making the... dilemma . According to military ethicist, Anthony Hartle, “the global scale of the conflicts the United States finds itself immersed in has generated new

  16. An effective connected dominating set based mobility management algorithm in MANETs

    Institute of Scientific and Technical Information of China (English)

    Xin-yu WANGT; Xiao-hu YANG; Jian-ling SUN; Wei LI; Wei SHI; Shan-ping LI

    2008-01-01

    This paper proposes a connected dominating set (CDS) based mobility management algorithm, CMMA, to solve the problems of node entering, exiting and movement in mobile ad hoc networks (MANETs), which ensures the connectivity and efficiency of the CDS. Compared with Wu's algorithm, the proposed algorithm can make full use of present network conditions and involves fewer nodes. Also it has better performance with regard to the approximation factor, message complexity, and time complexity.

  17. Vapor intrusion in urban settings: effect of foundation features and source location

    OpenAIRE

    Yao, Yijun; Pennell, Kelly G.; Suuberg, Eric

    2011-01-01

    In many urban settings, groundwater contains volatile organic compounds, such as tricholoroethene, tetrachloroethene, benzene, etc., at concentrations that are at or slightly below non-potable groundwater standards. Some non-potable groundwater standards do not protect against human health risks that might result from vapor intrusion. Vapor intrusion is a process by which vapor phase contaminants present in the subsurface migrate through the soil and ultimately enter a building through founda...

  18. Effect of inorganic nanoparticles and organic complexes on their basis on free-radical processes in some model systems

    Directory of Open Access Journals (Sweden)

    Averchenko K. A.

    2015-04-01

    Full Text Available Aim. Evaluation of free–radical activity of rare–earth based nanoparticles (NPs (orthovanadates and CeO2 with different geometrical parameters, and organic complexes formed on their base with methylene blue (MB photodynamic dye in abiotic and biotic systems (homogenate of liver, isolated mitochondria and isolated hepatocytes. Methods. Effects of NPs were estimated using luminol-dependent chemiluminescence (ChL and by measurement of the final product of lipid peroxidation – malondialdehyde (MDA. Results. According to the ChL data in abiotic systems all NPs demonstrated antiradical activity. In biotic systems spherical extra small (1–2 nm NPs of both types showed prooxidant effects of different degree; CeO2 of 8–10 nm have demonstrated a week antioxidant effect. The data of ChL correlated with the measurements of MDA-level. The effects of «NP-MB» complexes were the same as the corresponding «bare» NPs in different examined systems. The most prooxidant NPs in the presence of glutathione (GSH did not aggravate free-radical processes. NPs demonstrated a more pronounced prooxidant effect in cells at pH 7.8 that may be a result of pH-dependent changes in protonated GSH. Conclusions. Differences in the effects of NPs in the biotic systems depend on their geometric parameters that determine their penetration and interaction with the cellular structures. This is also related to the processes on the NPs surface as well as in the near-surface layers.

  19. Discovering Small Target Sets in Social Networks: A Fast and Effective Algorithm

    CERN Document Server

    Cordasco, Gennaro; Mecchia, Marco; Rescigno, Adele A; Vaccaro, Ugo

    2016-01-01

    Given a network represented by a graph $G=(V,E)$, we consider a dynamical process of influence diffusion in $G$ that evolves as follows: Initially only the nodes of a given $S\\subseteq V$ are influenced; subsequently, at each round, the set of influenced nodes is augmented by all the nodes in the network that have a sufficiently large number of already influenced neighbors. The question is to determine a small subset of nodes $S$ (\\emph{a target set}) that can influence the whole network. This is a widely studied problem that abstracts many phenomena in the social, economic, biological, and physical sciences. It is known that the above optimization problem is hard to approximate within a factor of $2^{\\log^{1-\\epsilon}|V|}$, for any $\\epsilon >0$. In this paper, we present a fast and surprisingly simple algorithm that exhibits the following features: 1) when applied to trees, cycles, or complete graphs, it always produces an optimal solution (i.e, a minimum size target set); 2) when applied to arbitrary netwo...

  20. Herd effect from influenza vaccination in non-healthcare settings: a systematic review of randomised controlled trials and observational studies

    Science.gov (United States)

    Mertz, Dominik; Fadel, Shaza A.; Lam, Po-Po; Tran, Dat; Srigley, Jocelyn A; Asner, Sandra A; Science, Michelle; Kuster, Stefan P; Nemeth, Johannes; Johnstone, Jennie; Ortiz, Justin R; Loeb, Mark

    2016-01-01

    Influenza vaccination programmes are assumed to have a herd effect and protect contacts of vaccinated persons from influenza virus infection. We searched MEDLINE, EMBASE, the Cumulative Index to Nursing and Allied Health Literature (CINAHL), Global Health and the Cochrane Central Register of Controlled Trials (CENTRAL) from inception to March 2014 for studies assessing the protective effect of influenza vaccination vs no vaccination on influenza virus infections in contacts. We calculated odds ratios (ORs) and 95% confidence intervals (CIs) using a random-effects model. Of 43,082 screened articles, nine randomised controlled trials (RCTs) and four observational studies were eligible. Among the RCTs, no statistically significant herd effect on the occurrence of influenza in contacts could be found (OR: 0.62; 95% CI: 0.34–1.12). The one RCT conducted in a community setting, however, showed a significant effect (OR: 0.39; 95% CI: 0.26–0.57), as did the observational studies (OR: 0.57; 95% CI: 0.43–0.77). We found only a few studies that quantified the herd effect of vaccination, all studies except one were conducted in children, and the overall evidence was graded as low. The evidence is too limited to conclude in what setting(s) a herd effect may or may not be achieved. PMID:27784531

  1. EFFECTS OF BETWEEN-SET INTERVENTIONS ON NEUROMUSCULAR FUNCTION DURING ISOKINETIC MAXIMAL CONCENTRIC CONTRACTIONS OF THE KNEE EXTENSORS

    Directory of Open Access Journals (Sweden)

    Carole Cometti

    2011-12-01

    Full Text Available The presents study investigated the effects of between-set interventions on neuromuscular function of the knee extensors during six sets of 10 isokinetic (120°·s-1 maximal concentric contractions separated by three minutes. Twelve healthy men (age: 23.9 ± 2.4 yrs were tested for four different between-set recovery conditions applied during two minutes: passive recovery, active recovery (cycling, electromyostimulation and stretching, in a randomized, crossover design. Before, during and at the end of the isokinetic session, torque and thigh muscles electromyographic activity were measured during maximal voluntary contractions and electrically-evoked doublets. Activation level was calculated using the twitch interpolation technique. While quadriceps electromyographic activity and activation level were significantly decreased at the end of the isokinetic session (-5.5 ± 14.2 % and -2.7 ± 4.8 %; p < 0.05, significant decreases in maximal voluntary contractions and doublets were observed after the third set (respectively -0.8 ± 12.1% and -5.9 ± 9.9%; p < 0.05. Whatever the recovery modality applied, torque was back to initial values after each recovery period. The present results showed that fatigue appeared progressively during the isokinetic session with peripheral alterations occurring first followed by central ones. Recovery interventions between sets did not modify fatigue time course as compared with passive recovery. It appears that the interval between sets (3 min was long enough to provide recovery regardless of the interventions

  2. The effect of pollenizer on the fruit set of plum cultivar Čačanska Najbolja

    Directory of Open Access Journals (Sweden)

    Nikolić Dragan T.

    2012-01-01

    Full Text Available In this paper, during a 4-year period (2003-2006 effects of six pollenizers (President, Italian Prune, Stanley, Čačanska Rodna, Agen 707, and California Blue on the degree of fruit set in the plum cultivar Čačanska Najbolja were examined. Besides the controlled pollination of this cultivar, open pollination was investigated. Functional pollen ability in pollenizer-cultivars was established by in vitro pollen germination. Degree of fruit set was determined comparing the number of fruit set (10 days after pollination, 21 days after pollination and number of harvested fruits against the number of pollinated flowers. The results indicated that all pollenizer cultivars, studied in this paper, possessed satisfactory in vitro pollen germination (30.1-67.4%. The number of fruit set determined 10 days after pollination was very high and did not differ among pollenizers. Highly significant differences were found between the pollenizers in the number of fruit set 21 days after pollination and significant ones in relation to the number of harvested fruits. Compared to open pollination, higher number of fruit set 21 days after pollination and higher number of harvested fruits were obtained when cultivars Stanley (17.0%; 7.6% and Italian Prune (14.6%; 6.9% were used as pollenizers, therefore those cultivars are recommendable as good pollenizers for the cultivar Čačanska Najbolja.

  3. Acute effects of antagonist static stretching in the inter-set rest period on repetition performance and muscle activation.

    Science.gov (United States)

    Miranda, Humberto; Maia, Marianna de Freitas; Paz, Gabriel Andrade; Costa, Pablo B

    2015-01-01

    The purpose of this study was to investigate the effects of antagonist passive static stretching (AS) during the inter-set rest period on repetition performance and muscle activation. Ten trained men (22.4 ± 0.9 years) participated in this study. Two protocols were adopted: Passive recovery (PR)--three sets to repetition failure were performed for the seated row (SR) with two-minute rest interval between sets without pre-exercise stretching; AS--forty seconds of stretching was applied to pectoralis major prior to each set of SR. Significant increases in the number of repetitions were noted under AS compared with PR (p < 0.05). Significant increases on latissimus dorsi (p = 0.002) and biceps brachii (p = 0.001) muscle activity were noted inter-sets under the AS compared with the PR condition. Therefore, the AS adopted during the inter-set rest period may enhance repetition performance and activation of agonist muscles in an acute manner.

  4. A comparison of methods to separate treatment from self-selection effects in an online banking setting

    NARCIS (Netherlands)

    Gensler, S.; Leeflang, P.S.H.; Skiera, B.

    2013-01-01

    The literature discusses several methods to control for self-selection effects but provides little guidance on which method to use in a setting with a limited number of variables. The authors theoretically compare and empirically assess the performance of different matching methods and instrumental

  5. Effects of Time Management Instruction on Adolescents' Ability to Self-Manage Time in a Vocational Setting

    Science.gov (United States)

    DiPipi-Hoy, Caroline; Jitendra, Asha K.; Kern, Lee

    2009-01-01

    This study investigated the effectiveness of a time self-management intervention in the work setting of four adolescents with developmental disabilities. A multiple baseline across participants design was used to examine the adolescents' ability to independently identify time and initiate work-related activities. Intervention was delivered by…

  6. The Effect of Activity Type on the Engagement and Interaction of Young Children with Disabilities in Inclusive Childcare Settings

    Science.gov (United States)

    Kemp, Coral; Kishida, Yuriko; Carter, Mark; Sweller, Naomi

    2013-01-01

    The engagement and adult and peer interaction of 37 young children with a range of disabilities was measured in free play, group, and meal-routine activities in inclusive childcare settings. A significant effect for activity type was found for total engagement, active engagement, and passive engagement, with the children being more engaged in…

  7. Effect of Modifying Intervention Set Size with Acquisition Rate Data While Practicing Single-Digit Multiplication Facts

    Science.gov (United States)

    Burns, Matthew K.; Zaslofsky, Anne F.; Maki, Kathrin E.; Kwong, Elena

    2016-01-01

    Incremental rehearsal (IR) has consistently led to effective retention of newly learned material, including math facts. The number of new items taught during one intervention session, called the intervention set, could be used to individualize the intervention. The appropriate amount of information that a student can rehearse and later recall…

  8. Effects of Planning and Goal Setting on Reducing Latency to Task Engagement for Struggling Readers in Middle School

    Science.gov (United States)

    Stevenson, Nathan A.

    2016-01-01

    The current study examined the effect of a planning and goal-setting intervention in reducing latency to task engagement. This study used a multiple baseline design across participants for two seventh-grade and two eighth-grade students in a remedial reading class. The behavioral intervention was administered in small groups at the start of each…

  9. Coping with Challenging Behaviours of Children with Autism: Effectiveness of Brief Training Workshop for Frontline Staff in Special Education Settings

    Science.gov (United States)

    Ling, C. Y. M.; Mak, W. W. S.

    2012-01-01

    Background: The present study examined the effectiveness of three staff training elements: psychoeducation (PE) on autism, introduction of functional behavioural analysis (FBA) and emotional management (EM), on the reaction of challenging behaviours for frontline staff towards children with autism in Hong Kong special education settings. Methods:…

  10. Inhibition of intestinal chloride secretion by piperine as a cellular basis for the anti-secretory effect of black peppers.

    Science.gov (United States)

    Pongkorpsakol, Pawin; Wongkrasant, Preedajit; Kumpun, Saowanee; Chatsudthipong, Varanuj; Muanprasat, Chatchai

    2015-10-01

    Piperine is the principal alkaloid in black peppers (Piper nigrum L.), which is a commonly included spice in anti-diarrheal formulations. Piperine has antispasmodic activities, but its anti-secretory effect is not known. Therefore, this study investigated the anti-secretory effect of piperine and its underlying mechanism. Piperine inhibited cAMP-mediated Cl- secretion in human intestinal epithelial (T84) cells, similar to black pepper extract. Intraluminal administration of piperine (2 μg/loop) suppressed cholera toxin-induced intestinal fluid accumulation by ∼85% in mice. The anti-secretory mechanism of piperine was investigated by evaluating its effects on the activity of transport proteins involved in cAMP-mediated Cl- secretion. Notably, piperine inhibited CFTR Cl- channel activity (IC50#8'6#10 μM) without affecting intracellular cAMP levels. The mechanisms of piperine-induced CFTR inhibition did not involve MRP4-mediated cAMP efflux, AMPK or TRPV1. Piperine also inhibited cAMP-activated basolateral K+ channels, but it had no effect on Na+-K+-Cl- cotransporters or Na+-K+ ATPases. Piperine suppressed Ca2+-activated Cl- channels (CaCC) without affecting intracellular Ca2+ concentrations or Ca2+-activated basolateral K+ channels. Collectively, this study indicates that the anti-secretory effect of piperine involves the inhibition of CFTR, CaCC and cAMP-activated basolateral K+ channels. Piperine represents a novel class of drug candidates for the treatment of diarrheal diseases caused by the intestinal hypersecretion of Cl-.

  11. Penile prosthesis surgery in out-patient setting: Effectiveness and costs in the “spending review” era

    Directory of Open Access Journals (Sweden)

    Nicola Mondaini

    2014-09-01

    Full Text Available Introduction: Penile implant patients are required to remain in the hospital after the operation for monitoring, antibiotic and analgesia administration. Cost containment, however, has resulted in the increased use of ambulatory surgery settings for many surgical procedures. Few studies have studied the feasibility of performing penile prosthesis insertion in an outpatient setting. The results are controversial and nowadays, in the most of centers that deal with prosthetic surgery, patients are still hospitalized. Aim: The aim of our investigation was to compare the feasibility of the performance as well as the complication profiles of penile implant surgery performed in an in-patient and an outpatient setting at a single center by a single surgeon. Methods: From January 2009 to June 2014, 50 patients of the same uro-andrological unit underwent penile prosthesis implantation performed by a single surgeon (N.M.. Twenty implantations were performed in an ambulatory day surgery setting. Main outcome measures: Effectiveness and costs of outpatient setting versus the in-patient setting of the penile prosthesis surgery. Results: There were some differences between the two groups in the intra-operative parameters, such as, operating time. Time lost from work was similar in both groups approximating 14 days. The mean number of analgesic pills ingested by the patients post-operatively was similar in both groups, averaging just under 25 pills per patient. There weren’t post-operative complications in the outpatient group. Cost were 17% less in outpatient clinic. Conclusions: The outpatient setting for this surgery is safe and effective even in patients with comorbidities or in case of secondary procedures. Costs are reduced by 17%.

  12. Determining the Importance of Self-Evaluation on the Goal-Performance Effect in Goal Setting: Primary Findings

    OpenAIRE

    Martin, Bruce; McNally, Jeffrey J.; Taggar, Simon

    2015-01-01

    Although goal-setting theory is among the most studied theories in organizational behavior and work motivation, the underlying motivations that drive the goal-performance effect have received less attention. The authors examined the role of self-evaluation in generating the goal-performance effect via blind testing in a laboratory experiment, in which participants (N = 405) performed an idea generation task under conditions eliminating the potential for external-evaluation. Designed to replic...

  13. Systematization and generalization of local exhaust devices characteristics - the basis for engineering design techniques of effective industrial ventilation

    OpenAIRE

    A.G. Sotnikov; A.A. Borovitskiy

    2012-01-01

    The modern development of the industry, new technologies and a lot of harmful substances more than 2500 names attracts a lot of attention to industrial ventilation systems. The subject of this paper is analysis and generalization of foreign experience within the limits of proposed theory. In this paper, as a continuation of the previous papers the basics of designing effective industrial ventilation systems by optimizing air flow were described.An integrated exponential power dependence for d...

  14. Unilateral Sensory-Motor-Rhythm (SMR) Training in Cats: A Basis for Testing Neurophysiological and Behavioral Effects of Monomethylhydrazine (MMH)

    Science.gov (United States)

    1974-07-01

    this rhythm on one side of the brain and then employ the evoked neuro -electric responses. We have previously studied the effects of MMH on these...facilitation of sensory transmission in the first synapse of the somatosensory pathway (the dorsal column nuclei) during production of the SMR (Howe and...rewards, have resulted in a significant reduction in the EEG and clinical manifestations of epilepsy . Assessment of the functional state of soma

  15. Mechanistic basis of adaptive maternal effects: egg jelly water balance mediates embryonic adaptation to acidity in Rana arvalis.

    Science.gov (United States)

    Shu, Longfei; Suter, Marc J-F; Laurila, Anssi; Räsänen, Katja

    2015-11-01

    Environmental stress, such as acidification, can challenge persistence of natural populations and act as a powerful evolutionary force at ecological time scales. The ecological and evolutionary responses of natural populations to environmental stress at early life-stages are often mediated via maternal effects. During early life-stages, maternal effects commonly arise from egg coats (the extracellular structures surrounding the embryo), but the role of egg coats has rarely been studied in the context of adaptation to environmental stress. Previous studies on the moor frog Rana arvalis found that the egg coat mediated adaptive divergence along an acidification gradient in embryonic acid stress tolerance. However, the exact mechanisms underlying these adaptive maternal effects remain unknown. Here, we investigated the role of water balance and charge state (zeta potential) of egg jelly coats in embryonic adaptation to acid stress in three populations of R. arvalis. We found that acidic pH causes severe water loss in the egg jelly coat, but that jelly coats from an acid-adapted population retained more water than jelly coats from populations not adapted to acidity. Moreover, embryonic acid tolerance (survival at pH 4.0) correlated with both water loss and charge state of the jelly, indicating that negatively charged glycans influence jelly water balance and contribute to embryonic adaptation to acidity. These results indicate that egg coats can harbor extensive intra-specific variation, probably facilitated in part via strong selection on water balance and glycosylation status of egg jelly coats. These findings shed light on the molecular mechanisms of environmental stress tolerance and adaptive maternal effects.

  16. The effects of mulch types on earliness, fruit set ratios, and yield for apricot

    Directory of Open Access Journals (Sweden)

    Burcu YAMAN

    2013-12-01

    Full Text Available The objective of this study is to enhance earliness and fruit set, which is a crucial factor in apricot production. The study was conducted on an apricot orchard located in Serinyol town of Antakya between 2010 and 2011. In the experiment, ‘Ninfa’, ‘Bebeco’, ‘Aurora’ and ‘Roksana’ cultivars were used. The experimental cultivars were planted on 3 x 6 m in 2006 as one-year-old plants budded on seedling rootstocks. The plants have been irrigated by drip irrigation since their transplantation. In the experiment, there were four treatments as follows: control, transparent polyethylene mulch, organic mulch, and transparent polyethylene mulch + organic mulch. As plastic mulch, a 0.02 mm (UV+AB transparent plastic 1.60 cm in width; and, wheat straw as organic mulch was used. The experiment was designed as split-plot experimental design with 5 replications having 1 tree in each replication. The mulch was applied based on the physiological stages of the trees; prior to break of dormancy and opening of the buds. In the study, phenological observations (first flowering, full flowering and the end of the flowering as well as fruit set ratios, the status of vegetative development and yield were determined. As a result, in the both years, the flowering and fruit set ratios of control trees were found lower than the organic mulch or plastic mulch treated trees. Mulching treatments were enhanced 2-4 days earliness compared to control treatment for fruit maturity; and transparent polyethylene mulch + organic mulch was found partially better than the others two mulching treatments.

  17. The effects of goal setting, contingent reward, and instruction on writing skills.

    Science.gov (United States)

    Hansen, Blake D; Wills, Howard P

    2014-01-01

    Writing is one of the primary skills that children learn in school. Interventions that address performance deficits and skill deficits have been shown to improve aspects of elementary school children's writing. This study demonstrates performance-based interventions (goal setting, feedback, and contingent reward) and a skill-based intervention (instruction) on the writing skills of a 10-year-old child. Results indicated that the performance intervention increased the number of correctly spelled words, and the combination of performance and instructional intervention increased the number of complete sentences.

  18. Molecular Basis of the Anti-Cancer Effects of Genistein Isoflavone in LNCaP Prostate Cancer Cells.

    Directory of Open Access Journals (Sweden)

    Hartmann J

    2011-03-01

    Full Text Available Background: Prostate cancer is the most common form of non-skin cancer within the United States and the second leading cause of cancer deaths. Survival rates for the advanced disease remain relatively low, and conventional treatments may be accompanied by significant side effects. As a result, current research is aimed at alternative or adjuvant treatments that will target components of the signal transduction, cell-cycle and apoptosis pathways, to induce cell death with little or no toxic side effects to the patient. In this study, we investigated the effect of genistein isoflavone, a soy derivative, on expression levels of genes involved in these pathways. The mechanism of genistein-induced cell death was also investigated. The chemosensitivity of the LNCaP prostate cancer cells to genistein was investigated using ATP and MTS assays, and a caspase binding assay was used to determine apoptosis induction. Several molecular targets were determined using cDNA microarray and RT-PCR analysis.Results: The overall data revealed that genistein induces cell death in a time- and dose-dependent manner, and regulates expression levels of several genes involved in carcinogenesis and immunity. Several cell-cycle genes were down-regulated, including the mitotic kinesins, cyclins and cyclin-dependent kinases. Various members of the Bcl-2 family of apoptotic proteins were also affected. The DefB1 and the HLA membrane receptor genes involved in immunogenicity were also up-regulated.Conclusion: The results indicate that genistein inhibits growth of the hormone-dependent prostate cancer cells, LNCaP, via apoptosis induction through regulation of some of the genes involved in carcinogenesis of many tumors, and immunogenicity. This study augments the potential phytotherapeutic and immunotherapeutic significance of genistein isoflavone.

  19. Effect of acidic solutions on the microhardness of dentin and set OrthoMTA and their cytotoxicity on murine macrophage

    OpenAIRE

    Oh, Soram; Perinpanayagam, Hiran; Lee, Yoon; Kum, Jae-Won; Yoo, Yeon-Jee; Lim, Sang-Min; Chang, SeokWoo; Shon, Won-Jun; Lee, WooCheol; Baek, Seung-Ho; Kum, KeeYeon

    2015-01-01

    Objectives To evaluate the effects of three acids on the microhardness of set mineral trioxide aggregate (MTA) and root dentin, and cytotoxicity on murine macrophage. Materials and Methods OrthoMTA (BioMTA) was mixed and packed into the human root dentin blocks of 1.5 mm diameter and 5 mm height. Four groups, each of ten roots, were exposed to 10% citric acid (CA), 5% glycolic acid (GA), 17% ethylenediaminetetraacetic acid (EDTA), and saline for five minutes after setting of the OrthoMTA. Vic...

  20. Inorganic polymers from alkali activation of metakaolin: Effect of setting and curing on structure

    Science.gov (United States)

    Lancellotti, Isabella; Catauro, Michelina; Ponzoni, Chiara; Bollino, Flavia; Leonelli, Cristina

    2013-04-01

    Geopolymers, obtained by chemical reaction between aluminosilicate oxides and silicates under highly alkaline conditions, are studied in this paper. The proposed mechanism of geopolymer setting and hardening or curing consists of a dissolution, a transportation or an orientation, as well as a polycondensation step. The aim of this paper is to investigate the influence of the curing time and temperature, the relative humidity and the reagents temperature on the geopolymerization process in order to obtain a resistant matrix usable for inertization of hazardous wastes. The evolution of the process from the precursors dissolution to final geopolymer matrix hardening has been followed by FTIR spectroscopy, X-ray diffractometry, SEM/EDS and leaching tests. The results show the significant influence of both curing temperature in the curing stage and of the mould materials on the matrix stability. The easy-to-run preparation procedure for a chemically stable metakaolin geopolymer individuated can be summarized as reagents setting and curing at room temperature and material mould which permits moisture level around 40%.

  1. Inorganic polymers from alkali activation of metakaolin: Effect of setting and curing on structure

    Energy Technology Data Exchange (ETDEWEB)

    Lancellotti, Isabella, E-mail: isabella.lancellotti@unimore.it [Deparment of Engineering “Enzo Ferrari”, University of Modena and Reggio Emilia, Via Vignolese 905/A, Modena I-41125 (Italy); Catauro, Michelina [Department of Aerospace and Mechanical Engineering, Second University of Naples, Via Roma 29, Aversa (CE) I-81031 (Italy); Ponzoni, Chiara [Deparment of Engineering “Enzo Ferrari”, University of Modena and Reggio Emilia, Via Vignolese 905/A, Modena I-41125 (Italy); Bollino, Flavia [Department of Aerospace and Mechanical Engineering, Second University of Naples, Via Roma 29, Aversa (CE) I-81031 (Italy); Leonelli, Cristina [Deparment of Engineering “Enzo Ferrari”, University of Modena and Reggio Emilia, Via Vignolese 905/A, Modena I-41125 (Italy)

    2013-04-15

    Geopolymers, obtained by chemical reaction between aluminosilicate oxides and silicates under highly alkaline conditions, are studied in this paper. The proposed mechanism of geopolymer setting and hardening or curing consists of a dissolution, a transportation or an orientation, as well as a polycondensation step. The aim of this paper is to investigate the influence of the curing time and temperature, the relative humidity and the reagents temperature on the geopolymerization process in order to obtain a resistant matrix usable for inertization of hazardous wastes. The evolution of the process from the precursors dissolution to final geopolymer matrix hardening has been followed by FTIR spectroscopy, X-ray diffractometry, SEM/EDS and leaching tests. The results show the significant influence of both curing temperature in the curing stage and of the mould materials on the matrix stability. The easy-to-run preparation procedure for a chemically stable metakaolin geopolymer individuated can be summarized as reagents setting and curing at room temperature and material mould which permits moisture level around 40%. - Graphical abstract: Chemical stability as a function of curing conditions. Highlights: ► Metakaolin in highly alkaline solutions produced solid materials at room temperature. ► Curing time and temperature, relative humidity, reagents temperature were optimized. ► Leaching tests were used to confirm final hardening. ► FTIR spectroscopy, SEM analysis and X-ray diffractometry were used to interpret matrix stability.

  2. Beyond main effects of gene-sets: harsh parenting moderates the association between a dopamine gene-set and child externalizing behavior

    NARCIS (Netherlands)

    J. Windhorst (Judith); V. Mileva-Seitz; R.C.A. Rippe (Ralph C.A.); H.W. Tiemeier (Henning); V.W.V. Jaddoe (Vincent); F.C. Verhulst (Frank); M.H. van IJzendoorn (Marinus); M.J. Bakermans-Kranenburg (Marian)

    2016-01-01

    textabstractBackground: In a longitudinal cohort study, we investigated the interplay of harsh parenting and genetic variation across a set of functionally related dopamine genes, in association with children's externalizing behavior. This is one of the first studies to employ gene-based and gene-se

  3. Effect of fatty acids on functional properties of normal wheat and waxy wheat starches: A structural basis.

    Science.gov (United States)

    Wang, Shujun; Wang, Jinrong; Yu, Jinglin; Wang, Shuo

    2016-01-01

    The effects of three saturated fatty acids on functional properties of normal wheat and waxy wheat starches were investigated. The complexing index (CI) of normal wheat starch-fatty acid complexes decreased with increasing carbon chain length. In contrast, waxy wheat starch-fatty acid complexes presented much lower CI. V-type crystalline polymorphs were formed between normal wheat starch and three fatty acids, with shorter chain fatty acids producing more crystalline structure. FTIR and Raman spectroscopy presented the similar results with XRD. The formation of amylose-fatty acid complex inhibited granule swelling, gelatinization progression, retrogradation and pasting development of normal wheat starch, with longer chain fatty acids showing greater inhibition. Amylopectin can also form complexes with fatty acids, but the amount of complex was too little to be detected by XRD, FTIR, Raman and DSC. As a consequence, small changes were observed in the functional properties of waxy wheat starch with the addition of fatty acids.

  4. Effect of Binder’s Type on Physico-Mechanical and Thermal Properties of Mortars with a Basis of Coir

    Directory of Open Access Journals (Sweden)

    Athanas Konin

    2012-05-01

    Full Text Available This study aims to study the effect of type of binder on properties of mortars with coir. Two types of binders were used for the manufacturing of mortars containing coir: lime is used as binder for mortar nº1 (Mortar 1 and cement is used for mortar nº2 (Mortar 2. The measurements of the physical, mechanical and thermal properties of the specimens show that Mortar 1 has higher water absorption values than those of Mortar 2 and consequently has the lowest values of thermal conductivity. The results also indicate that dry density of the specimens has more important role than the type of binder on mechanical properties. Relationships were established between mechanical properties and dry density of these mortars. These relationships are independent to the type of binder. The mortars also satisfied most recommended thermal insulation standards.

  5. Transcriptomic responses provide a new mechanistic basis for the chemopreventive effects of folic acid and tributyrin in rat liver carcinogenesis

    Science.gov (United States)

    Guariento, Aline H.; Furtado, Kelly S.; de Conti, Aline; Campos, Adriana; Purgatto, Eduardo; Carrilho, Jéssica; Shinohara, Elvira Maria Guerra; Tryndyak, Volodymyr; Han, Tao; Fuscoe, James C.; Ross, Sharon A.; Beland, Frederick A.; Pogribny, Igor P.; Moreno, Fernando S.

    2014-01-01

    The steady increase in the incidence and mortality of hepatocellular carcinoma (HCC) signifies a crucial need to understand better its pathogenesis to improve clinical management and prevention of the disease. The aim of this study was to investigate molecular mechanisms for the chemopreventive effects of folic acid and tributyrin alone or in combination on rat hepatocarcinogenesis. Male Wistar rats were subjected to a classic “resistant hepatocyte” model of liver carcinogenesis and treated with folic acid and tributyrin alone or in combination for 5 weeks during promotion stage. Treatment with folic acid and tributyrin alone or in combination strongly inhibited the development of glutathione-S-transferase placental form (GSTP)-positive foci. Microarray analysis showed significant changes in gene expression. A total of 501, 655, and 940 of differentially expressed genes, involved in cell cycle, p53-signaling, angiogenesis, and Wnt pathways, was identified in the livers of rats treated with folic acid, tributyrin or folic acid and tributyrin. A detailed analysis of these differentially expressed genes revealed that treatments inhibited angiogenesis in the preneoplastic livers. This was evidenced by the fact that 30 out of 77 differentially expressed genes common to all three treatments are involved in the regulation of the angiogenesis pathway. The inhibition of angiogenesis was confirmed by reduced levels of CD34 protein. In conclusion, the tumor-suppressing activity of folic acid and tributyrin is associated with inhibition of angiogenesis at early stages of rat liver carcinogenesis. Importantly, the combination of folic acid and tributyrin has stronger chemopreventive effect than each of the compounds alone. PMID:24302446

  6. The Effectiveness of Creative Dramatics and Storytelling in a Library Setting

    Science.gov (United States)

    Amato, Anthony; And Others

    1973-01-01

    This 2-year study involving 298 grade school pupils investigates the comparative effectiveness of creative dramatics and storytelling. While the results indicate neither had an effect on children's interests and reading achievement, there is indication that storytelling may have more influence than creative dramatics on self-image and empathy.…

  7. Students' Perceptions of Effective EFL Teachers in University Settings in Cyprus

    Science.gov (United States)

    Kourieos, Stella; Evripidou, Dimitris

    2013-01-01

    This study sought to identify what characteristics and teaching behaviours describe effective EFL University teachers as perceived by Cypriot students. Data were collected by means of a questionnaire and focus group interviews. Findings have provided evidence that effective language teaching seems to be related to a more learner-centred approach…

  8. Effective coping with stroke disability in a community setting: the development of a causal model.

    Science.gov (United States)

    Boynton De Sepulveda, L I; Chang, B

    1994-08-01

    A proposed causal model based upon Lazarus' theory of psychological stress and coping was tested in a sample of 75 persons disabled by stroke. Coping constraints such as demographic and stroke factors were hypothesized to affect resources (perceived availability of social support, perceived effectiveness of social support, social contact), stress appraisal, coping behavior and coping effectiveness. Although the model did not fit the data, several path coefficients within the model were statistically significant. Functional status was positively related to resources and negatively related to the stressor. Resources were negatively related to the stressor and positively related to coping effectiveness. It was noted that the buffering effect of social support was related to the level of disability of the stroke person. Persons with functional disability following stroke also had decreased social contact, perceived less availability of social resources and increased threat to physical well-being, and had reduced coping effectiveness.

  9. Salty solutions: their effects on thermal set points in behavioral repertoires of albino rats.

    Science.gov (United States)

    Vitulli, W F; Aker, R; Howard, S W; Jones, W M; Kimball, M W; Quinn, J M

    1994-08-01

    Salt (sodium chloride) has been linked to increased blood pressure and a rise in core body temperature. The objective of this study was to investigate the role played by salt in altering behavioral thermoregulation in albino rats. Different doses of sodium chloride were administered (ip) prior to fixed-interval 2-min. schedules of microwave reinforcement in rats tested in a cold Skinner Box. Three Sprague-Dawley rats were conditioned to regulate their thermal environment with 5-sec. exposures of MW reinforcement in a repeated-measures reversal design. Friedman's non-parametric test showed significant differences among sodium chloride doses and physiologically normal saline. Post hoc sign tests showed that all doses of NaCl suppressed operant behavior for heat except 60 mg/kg. The hypothesis that sodium chloride lowers hypothalamic set point for heat was partially supported.

  10. Implementing Effective Substance Abuse Treatments in General Medical Settings: Mapping the Research Terrain.

    Science.gov (United States)

    Ducharme, Lori J; Chandler, Redonna K; Harris, Alex H S

    2016-01-01

    The National Institute on Alcohol Abuse and Alcoholism (NIAAA), National Institute on Drug Abuse (NIDA), and Veterans Health Administration (VHA) share an interest in promoting high quality, rigorous health services research to improve the availability and utilization of evidence-based treatment for substance use disorders (SUD). Recent and continuing changes in the healthcare policy and funding environments prioritize the integration of evidence-based substance abuse treatments into primary care and general medical settings. This area is a prime candidate for implementation research. Recent and ongoing implementation projects funded by these agencies are reviewed. Research in five areas is highlighted: screening and brief intervention for risky drinking; screening and brief intervention for tobacco use; uptake of FDA-approved addiction pharmacotherapies; safe opioid prescribing; and disease management. Gaps in the portfolios, and priorities for future research, are described.

  11. Synergistic effect of Aspergillus niger and Trichoderma reesei enzyme sets on the saccharification of wheat straw and sugarcane bagasse.

    Science.gov (United States)

    van den Brink, Joost; Maitan-Alfenas, Gabriela Piccolo; Zou, Gen; Wang, Chengshu; Zhou, Zhihua; Guimarães, Valéria Monteze; de Vries, Ronald P

    2014-10-01

    Plant-degrading enzymes can be produced by fungi on abundantly available low-cost plant biomass. However, enzymes sets after growth on complex substrates need to be better understood, especially with emphasis on differences between fungal species and the influence of inhibitory compounds in plant substrates, such as monosaccharides. In this study, Aspergillus niger and Trichoderma reesei were evaluated for the production of enzyme sets after growth on two "second generation" substrates: wheat straw (WS) and sugarcane bagasse (SCB). A. niger and T. reesei produced different sets of (hemi-)cellulolytic enzymes after growth on WS and SCB. This was reflected in an overall strong synergistic effect in releasing sugars during saccharification using A. niger and T. reesei enzyme sets. T. reesei produced less hydrolytic enzymes after growth on non-washed SCB. The sensitivity to non-washed plant substrates was not reduced by using CreA/Cre1 mutants of T. reesei and A. niger with a defective carbon catabolite repression. The importance of removing monosaccharides for producing enzymes was further underlined by the decrease in hydrolytic activities with increased glucose concentrations in WS media. This study showed the importance of removing monosaccharides from the enzyme production media and combining T. reesei and A. niger enzyme sets to improve plant biomass saccharification.

  12. The effect of periodontal treatment on the basis of analysis of orthodontictreatment in patients with periodontal disease

    Institute of Scientific and Technical Information of China (English)

    Bin Zhong; Hong-Ming Ying

    2015-01-01

    Objective: To find out the effect of periodontal treatment on orthodontic treatment. Methods: A total of 30 cases from January 2013 to November 2014 were taken into the research. The periodontal health indicators (probing depth/PD, tooth mobility/TM, bleeding on probing/BOP, and clinic attachment loss/CAL) were taken into measurements, before any treatment T0, after 3-month periodontal treatment T1 and after the periodontal treatment combined with orthodontic treatment T2, respectively. Also, the changes of the distance from alveolar ridge crest to cement-enamel junction (CEJ), root length and density of alveolar bone were observed through CBCT measurement. Results: The TM in T1 was obviously less than that in T0 (P0.05). The root length in T2 and T1 shared no statistic difference and the root resorption did not occur after the orthodontic treatment (P>0.05). The distance from alveolar ridge crest to CEJ did not result in alveolar resorption after orthodontic treatment (P>0.05). The changes of density of alveolar bone in T1 were better than that in T0 while after the orthodontic treatment, it decreased. Conclusions: The periodontal treatment before orthodontic treatment plays an efficient role in controlling the periodontal disease and meanwhile, creates a good condition for further orthodontic treatment to restore both good appearance and masticatory function of teeth.

  13. A depth-averaged debris-flow model that includes the effects of evolving dilatancy. I. physical basis

    Science.gov (United States)

    Iverson, Richard M.; George, David L.

    2014-01-01

    To simulate debris-flow behaviour from initiation to deposition, we derive a depth-averaged, two-phase model that combines concepts of critical-state soil mechanics, grain-flow mechanics and fluid mechanics. The model's balance equations describe coupled evolution of the solid volume fraction, m, basal pore-fluid pressure, flow thickness and two components of flow velocity. Basal friction is evaluated using a generalized Coulomb rule, and fluid motion is evaluated in a frame of reference that translates with the velocity of the granular phase, vs. Source terms in each of the depth-averaged balance equations account for the influence of the granular dilation rate, defined as the depth integral of ∇⋅vs. Calculation of the dilation rate involves the effects of an elastic compressibility and an inelastic dilatancy angle proportional to m−meq, where meq is the value of m in equilibrium with the ambient stress state and flow rate. Normalization of the model equations shows that predicted debris-flow behaviour depends principally on the initial value of m−meq and on the ratio of two fundamental timescales. One of these timescales governs downslope debris-flow motion, and the other governs pore-pressure relaxation that modifies Coulomb friction and regulates evolution of m. A companion paper presents a suite of model predictions and tests.

  14. Molecular basis for the effects of zinc deficiency on spermatogenesis: An experimental study in the Sprague-dawley rat model

    Directory of Open Access Journals (Sweden)

    Alexander E Omu

    2015-01-01

    Full Text Available Introduction: The objective of this study is to investigate the molecular mechanisms underlying the effects of zinc deficiency on spermatogenesis in the Sprague-Dawley (SD rat. Materials and Methods: Three groups of eight adult male SD rats were maintained for 4 weeks on a normal diet as control, zinc deficient diet and zinc deficient diet with zinc supplementation of 28 mg zinc/kg body weight respectively. Using standard techniques, the following parameters were compared between the three groups of experimental animals at the end of 4 weeks: (a Serum zinc, magnesium (Mg, copper (Cu, selenium (Se and cadmium (Cd, (b serum sex hormones, malondialdehyde (MDA, superoxide dismutase (SOD and glutathione peroxidase (GPX, (c interleukin-4 (IL-4, tumor necrosis factor-alpha (TNF-α, Bcl-2, Bax and caspase-3 expression in the testes, (d assessment of apoptosis of testicular cells using electron microscopy and (e testicular volume and histology using the orchidometer and Johnsen score, respectively. Results: The zinc deficient group showed a reduction of testicular volume, serum concentrations of Zn, Cu, Se, Mg, SOD, GPX, IL-4, Bcl-2 and testosterone (P < 0.05, as well as increased levels of serum Cd, MDA and tissue TNF-α, Bax, caspase-3 and apoptosis of the germ cells (P < 0.05 compared with control and zinc supplementation groups. Conclusion: Zinc deficiency is associated with impaired spermatogenesis because of reduced testosterone production, increased oxidative stress and apoptosis. These findings suggest that zinc has a role in male reproduction.

  15. A Complete Basis Set Model Chemistry for Excited States

    Science.gov (United States)

    2007-11-02

    6-311G(2d,d,p) ZPE & Thermal: B3LYP/6-311G(2d,d,p) SCF: UHF/6-311+G(3d2f,2df,2p) CBS( extrap ) - MP2: UHF/6-311+G(3d2f,2df,2p) MP3, MP4(SDQ...0.0000956 0.0000245 Before Extrap 0.0030328 0.0005829 0.0001180 "Approved for public release; distribution unlimited" 22 MP2 CBS Limit The αα second- order

  16. EcAMSat: Effect of Space-Flight on Antibiotic Resistance of a Pathogenic Bacterium and its Genetic Basis

    Science.gov (United States)

    Matin, A. C.; Benoit, M.; Chin. M.; Chinn, T. N.; Cohen, A.; Friedericks, C.; Henschke, M. B.; Keyhan, M.; Lera, M. P.; Padgen, M. R.; Parra, M. P.; Ricco, A. J.; Singh, R.; Snyder, T.; Spremo, S. M.; Wang, J.

    2015-01-01

    Human immune response is compromised in space and incidence of urinary tract infections (UTI) in astronauts has been reported. We have found that the causative agent of UTI, the uropathogenic Escherichia coli, becomes more resistant to gentamicin (Gm), which is commonly used to treat this disease, under modeled microgravity conditions (MMG), the increase being controlled by the stress response master regulator, ss. While the wild type bacterium becomes virtually invincible under MMG, the strain missing this sigma factor barely survives. We report here preparatory ground work for testing this finding in space flight on a nanosatellite. We have shown that the effect of Gm treatment on culture viability is directly correlated to increased Alamar Blue (AB) reduction; we have identified conditions to keep the experimental elements - the bacterial cultures, Gm, and AB - in a state of viability and potency to permit successful spaceflight experimentation given the necessary constraints. Spaceflight kinetics of AB reduction will be transmitted from the satellite via telemetry. The PharmaSat hardware previously used for space experimentation with yeast was modified to permit studies with bacteria by reducing the filter pore size and increasing fluidics volume to enable more fluid exchanges. Several verification tests have been run using the nanosatellite's flight software and prototype hardware. Cells were grown to stationary phase to induce the ss-controlled stress resistance and treated with Gm. Without Gm, the mutant took longer than the wild type to reduce the AB; this time difference increased almost 8 fold at 55 µg/mL Gm concentration. Thus, using flight hardware the mutant shows similarly increased sensitivity to Gm compared to the wild type to that found in our pilot microtiter plate experiments. Previous inflight experiments have given contradictory results concerning bacterial antibiotic resistance; none has yet explored the involvement of specific genes in this

  17. A season-long team-building intervention: examining the effect of team goal setting on cohesion.

    Science.gov (United States)

    Senécal, Julie; Loughead, Todd M; Bloom, Gordon A

    2008-04-01

    The purpose of the current study was to determine whether the implementation of a season-long team-building intervention program using team goal setting increased perceptions of cohesion. The participants were 86 female high school basketball players from 8 teams. The teams were randomly assigned to either an experimental team goal-setting or control condition. Each participant completed the Group Environment Questionnaire (GEQ; Carron, Brawley, & Widmeyer, 2002; Carron, Widmeyer, & Brawley, 1985), which assessed cohesion at both the beginning and end of the season. Overall, the results revealed a significant multivariate effect, Pillai's trace F(12, 438) = 2.68, p = .002. Post hoc analyses showed that at the beginning of the season, athletes from both conditions did not differ in their perceptions of cohesion. However, at the end of the season, athletes in the team goal-setting condition held higher perceptions of cohesion than athletes in the control condition. Overall, the results indicated that team goal setting was an effective team-building tool for influencing cohesiveness in sport teams.

  18. BSM Primary Effects: The complete set of predictions from the dimension-6 BSM Lagrangian

    CERN Document Server

    Gupta, Rick S

    2014-01-01

    We present a physical parameterization of the leading effects beyond the SM (BSM), that give us, at present, the best way to constrain heavy new-physics at low-energies. We call these effects that constrain all possible interactions at the dimension 6 level, BSM Primary effects; there are 8 primaries related to Higgs physics, 3 related to Triple Gauge Couplings and 7 related to Z- pole measurements at LEP. Starting from these experimentally measurable deformations (and not operators), we construct the dimension 6 Lagrangian in a bottom up way. We, thus, show that other BSM effects are not independent from the primary ones and we provide the explicit correlations. We also discuss the theoretical expectation for the size of these BSM primaries in some well-motivated BSM theories.

  19. HIGHLY EFFECTIVE CHEMICAL MODIFIERS FOR PRODUCTION OF CONCRETES WITH PRE-SET PROPERTIES

    OpenAIRE

    2012-01-01

    The paper demonstrates the application of industrial by-products and recycled materials. Waterproofing admixtures improve the structure and the properties of the cement stone. Development and preparation of highly effective waterproofing modifiers of durable effect, as well as development of the process procedure parameters, including mixing, activation, heat treatment, etc. are to be implemented. The composition of waterproofing modifiers is to be fine-tuned to synergize the behaviour of var...

  20. HPC in a HEP lab: lessons learned from setting up cost-effective HPC clusters

    Science.gov (United States)

    Husejko, Michal; Agtzidis, Ioannis; Baehler, Pierre; Dul, Tadeusz; Evans, John; Himyr, Nils; Meinhard, Helge

    2015-12-01

    In this paper we present our findings gathered during the evaluation and testing of Windows Server High-Performance Computing (Windows HPC) in view of potentially using it as a production HPC system for engineering applications. The Windows HPC package, an extension of Microsofts Windows Server product, provides all essential interfaces, utilities and management functionality for creating, operating and monitoring a Windows-based HPC cluster infrastructure. The evaluation and test phase was focused on verifying the functionalities of Windows HPC, its performance, support of commercial tools and the integration with the users work environment. We describe constraints imposed by the way the CERN Data Centre is operated, licensing for engineering tools and scalability and behaviour of the HPC engineering applications used at CERN. We will present an initial set of requirements, which were created based on the above constraints and requests from the CERN engineering user community. We will explain how we have configured Windows HPC clusters to provide job scheduling functionalities required to support the CERN engineering user community, quality of service, user- and project-based priorities, and fair access to limited resources. Finally, we will present several performance tests we carried out to verify Windows HPC performance and scalability.

  1. Age effects on the acquisition of nominal and verbal inflections in an instructed setting

    Directory of Open Access Journals (Sweden)

    Simone E. Pfenninger

    2011-09-01

    Full Text Available This study examines evidence for the hypothesis (e.g., Muñoz, 2006 that an early starting age is not necessarily more beneficial to the successful learning of L2 inflectional morphology in strictly formal instructional settings. The present author investigated the quantitative and qualitative differences in the production and reception of 5 selected inflectional morphemes in English written performance and competence tasks by 100 early classroom learners and 100 late classroom learners of the same age. While an earlier age of first exposure and a longer instructional period was not associated with higher accuracy scores, the findings suggest distinct patterns in the productive and receptive knowledge abilities of inflectional morphology; the late classroom learners’ superiority seems to be rooted in their greater reliance upon memory-based item-by-item associative learning, as they are significantly stronger on tasks that might cause semantic difficulties, whereas the early classroom learners are marginally better on pattern-based processes for certain morphemes. This finding possibly supports Ullman’s (2005 proposal that, as procedural memory declines with age, older starters have difficulty in discovering regularities in the input and thus over-rely on the declarative memory system in L2 learning.

  2. Effect of cold-setting calcium- and magnesium phosphate matrices on protein expression in osteoblastic cells.

    Science.gov (United States)

    Ewald, Andrea; Helmschrott, Kerstin; Knebl, Georg; Mehrban, Nazia; Grover, Liam M; Gbureck, Uwe

    2011-02-01

    Bone loss due to accidents or tissue diseases requires replacement of the structure by either autografts, allografts, or artificial materials. Reactive cements, which are based on calcium phosphate chemistry, are commonly used in nonload bearing areas such as the craniofacial region. Some of these materials are resorbed by the host under physiological conditions and replaced by bone. The aim of this study was to test different calcium and magnesium cement composites in vitro for their use as bone substitution material. Phase composition of calcium deficient hydroxyapatite (Ca(9) (PO(4) )(5) HPO(4) OH), brushite (CaHPO(4) ·2H(2) O), and struvite (MgNH(4) PO(4) ·6H(2) O) specimens has been determined by means of X-ray diffraction, and compressive strength was measured. Cell growth and activity of osteoblastic cells (MG 63) on the different surfaces was determined, and the expression of bone marker proteins was analyzed by western blotting. Cell activity normalized to cell number revealed higher activity of the osteoblasts on brushite and struvite when compared to hydroxyapatite and also the expression of osteoblastic marker proteins was highest on brushite scaffolds. While brushite sets under acidic conditions, formation of struvite occurs under physiological pH, similar to hydroxyapatite cements, providing the possibility of additional modifications with proteins or other active components.

  3. The Effects of Stellar Rotation. II. A Comprehensive Set of Starburst99 Models

    CERN Document Server

    Leitherer, Claus; Meynet, Georges; Schaerer, Daniel; Agienko, Katerina B; Levesque, Emily M

    2014-01-01

    We present a new set of synthesis models for stellar populations obtained with Starburst99, which are based on new stellar evolutionary tracks with rotation. We discuss models with zero rotation velocity and with velocities of 40% of the break-up velocity on the zero-age main-sequence. These values are expected to bracket realistic rotation velocity distributions in stellar populations. The new rotating models for massive stars are more luminous and hotter due to a larger convective core and enhanced surface abundances. This results in pronounced changes in the integrated spectral energy distribution of a population containing massive stars. The changes are most significant at the shortest wavelengths where an increase of the ionizing luminosity by up to a factor of 5 is predicted. We also show that high equivalent widths of recombination lines may not necessarily indicate a very young age but can be achieved at ages as late as 10 Myr. Comparison of these two boundary cases (0 and 40% of the break-up velocity...

  4. The effects of self-controlled video feedback on the learning of the basketball set shot

    Directory of Open Access Journals (Sweden)

    Christopher Adam Aiken

    2012-09-01

    Full Text Available Allowing learners to control some aspect of instructional support (e.g., augmented feedback appears to facilitate motor skill acquisition. No studies, however, have examined self-controlled (SC video feedback without the provision of additional attentional cueing. The purpose of this study was to extend previous SC research using video feedback about movement form for the basketball set shot without explicitly directing attention to specific aspects of the movement. The SC group requested video feedback of their performance following any trial during the acquisition phase. The yoked (YK group received feedback according to a schedule created by a SC counterpart. During acquisition participants were also allowed to view written instructional cues at any time. Results revealed that the SC group had significantly higher form scores during the transfer phase and utilized the instructional cues more frequently during acquisition. Post-training questionnaire responses indicated no preference for requesting or receiving feedback following good trials as reported by Chiviacowsky and Wulf (2002, 2005. The nature of the task was such that participants could have assigned both positive and negative evaluations to different aspects of the movement during the same trial. Thus, the lack of preferences along with the similarity in scores for feedback and no-feedback trials may simply have reflected this complexity. Importantly, however, the results indicated that SC video feedback conferred a learning benefit without the provision of explicit additional attentional cueing.

  5. Effect of sample preservation on stress softening and permanent set of porcine skin.

    Science.gov (United States)

    Caro-Bretelle, A S; Gountsop, P N; Ienny, P; Leger, R; Corn, S; Bazin, I; Bretelle, F

    2015-09-18

    Skin is a composite material with a complex structure which exhibits a wide range of behaviours such as anisotropy, viscoelasticity, hyperelasticity, plasticity etc. Indeed it remains a great challenge to understand its behaviour as it is involved in many consumer and medical applications. In most studies, experiments are performed in situ or in vitro on fresh tissues but most of the time samples are preserved before testing (fridge, freezer, saline solution etc.). In this paper, the impact of samples conservation on the softening behaviour and on the permanent set is studied in order to select the appropriate conservation protocol. Samples are extracted from several pigs' abdomens (direction parallel to spine) and the mechanical testing consists in loading-unloading uniaxial tension tests instrumented with digital image correlation inducing thus reliable strain measurements in a chosen region of interest. The results of this study revealed that preservation conditions must be carefully chosen; conservation in a saline solution and freezing without any caution alter the irreversible part of the global mechanical behaviour of the tissues.

  6. Cost-Effectiveness of Surveillance for Bloodstream Infections for Sepsis Management in Low-Resource Settings.

    Science.gov (United States)

    Penno, Erin C; Baird, Sarah J; Crump, John A

    2015-10-01

    Bacterial sepsis is a leading cause of mortality among febrile patients in low- and middle-income countries, but blood culture services are not widely available. Consequently, empiric antimicrobial management of suspected bloodstream infection is based on generic guidelines that are rarely informed by local data on etiology and patterns of antimicrobial resistance. To evaluate the cost-effectiveness of surveillance for bloodstream infections to inform empiric management of suspected sepsis in low-resource areas, we compared costs and outcomes of generic antimicrobial management with management informed by local data on etiology and patterns of antimicrobial resistance. We applied a decision tree model to a hypothetical population of febrile patients presenting at the district hospital level in Africa. We found that the evidence-based regimen saved 534 more lives per 100,000 patients at an additional cost of $25.35 per patient, resulting in an incremental cost-effectiveness ratio of $4,739. This ratio compares favorably to standard cost-effectiveness thresholds, but should ultimately be compared with other policy-relevant alternatives to determine whether routine surveillance for bloodstream infections is a cost-effective strategy in the African context.

  7. Assessing the Relationship between Servant Leadership and Effective Teaching in a Private University Setting

    Science.gov (United States)

    Jacobs, Karen

    2011-01-01

    To address the competition for students, the demand for increasing student enrollments and the pressure for student satisfaction, teaching effectiveness has become an increasingly common discussion on university campuses. The competition for students among universities requires a new approach to teaching. As university campuses continue to compete…

  8. Local effects in the respiratory tract: Relevance of subjectively measured irritation for setting occupational exposure limits

    NARCIS (Netherlands)

    Arts, J.H.E.; Heer, C.de; Woutersen, R.A.

    2006-01-01

    Objectives: Chemosensory effects of stimulation by a chemical can either be irritating (trigeminal stimulation) or odorous (olfactory stimulation) or both. For odorous irritants, a clear-cut distinction between odour and irritation is difficult to make. The differences in the lowest concentration fo

  9. Parent Training: Effectiveness of the Parents Plus Early Years Programme in Community Preschool Settings

    Science.gov (United States)

    Gerber, Sarah-Jane; Sharry, John; Streek, Adrienne

    2016-01-01

    Evidenced based parent training (PT) programmes offer an important intervention strategy to improve early behavioural and emotional difficulties for young children. Initial research highlights the benefits of incorporating PT within local community services such as preschools. The present study aims to evaluate the effectiveness of the Parents…

  10. Effects of Antecedent Variables on Disruptive Behavior and Accurate Responding in Young Children in Outpatient Settings

    Science.gov (United States)

    Boelter, Eric W.; Wacker, David P.; Call, Nathan A.; Ringdahl, Joel E.; Kopelman, Todd; Gardner, Andrew W.

    2007-01-01

    The effects of manipulations of task variables on inaccurate responding and disruption were investigated with 3 children who engaged in noncompliance. With 2 children in an outpatient clinic, task directives were first manipulated to identify directives that guided accurate responding; then, additional dimensions of the task were manipulated to…

  11. The Effect of 'Excessive' Tax Planning and Tax Setting on Welfare: Action Needed?

    NARCIS (Netherlands)

    H. Vrijburg (Hendrik)

    2014-01-01

    textabstract__Abstract__ This article presents a literature review on the welfare effects of excessive company taxation practices. The article intends to structure the debate by sketching a conceptual framework of thought for the topic under consideration and places the existing literature within t

  12. Cost-Effectiveness of Escitalopram in Major Depressive Disorder in the Dutch Health Care Setting

    NARCIS (Netherlands)

    Nuijten, Mark J. C.; Brignone, Melanie; Marteau, Florence; den Boer, Johan A.; Hoencamp, Erik

    2012-01-01

    Objective: This study assessed the cost-effectiveness of escitalopram for the treatment of depression in the Netherlands from a societal perspective. Methods: A decision tree model was constructed using decision analytical techniques. Data sources included published literature, clinical trials, offi

  13. Perceptions of effective relationships in an institutional care setting for older people

    Directory of Open Access Journals (Sweden)

    Vera Roos

    2014-02-01

    Full Text Available Orientation: The relocation of older people to residential facilities has implications for their relationships.Research purpose: This article reports older residents’ perceptions of effective relationships.Motivation for the study: Effective relationships protect against loneliness and depression and contribute to well-being. The facility was identified by a social worker as a showcase for effective relationships, but it was not clear what these consist of.Research approach, design and method: The World Café, a qualitative, participatory action research method, was applied to an economically deprived, urban facility caring for older people in Gauteng, South Africa. Three positively framed questions elicited perceptions from participants (nine men, ten women, aged 65–89. Visual and textual data were obtained and thematically analysed until saturation had been achieved. Themes were then subjected to deductive direct content analysis in terms of Self-Interactional Group Theory (SIGT.Main findings: Older residents perceive care managers as friendly and trustworthy and co-residents as caring. Care managers were seen as flexible, empathetic and congruent leaders and they confirmed residents. Relationships between residents were parallel-defined with relational qualities such as empathy and unconditional acceptance. Residents’ needs for privacy were honoured and they felt confirmed. Group dynamics were underpinned by caring and a stimulating environment provided opportunities for engagement.Practical/managerial implications: Relationships between managers and consumers are facilitated by flexibility, empathy, congruence and unconditional acceptance. Supportive group dynamics develop when people confirm and accept one another. A stimulating environment that encourages continuous and close interpersonal contact contributes to effective relationships.Contribution/value-add: Effective relationships should be understood on different levels.

  14. The Effect of Realtime Monitoring on Dose Exposure to Staff Within an Interventional Radiology Setting

    Energy Technology Data Exchange (ETDEWEB)

    Baumann, Frederic, E-mail: fredericbaumann@hotmail.com; Katzen, Barry T. [Baptist Hospital of Miami, Miami Cardiac & Vascular Institute (MCVI) (United States); Carelsen, Bart [Philips HealthCare, Clinical Science Interventional X-ray (Netherlands); Diehm, Nicolas [Kantonsspital Aarau, Clinical and Interventional Angiology (Switzerland); Benenati, James F.; Peña, Constantino S. [Baptist Hospital of Miami, Miami Cardiac & Vascular Institute (MCVI) (United States)

    2015-10-15

    PurposeThe purpose of this study is to evaluate a new device providing real-time monitoring on radiation exposure during fluoroscopy procedures intending to reduce radiation in an interventional radiology setting.Materials and MethodsIn one interventional suite, a new system providing a real-time radiation dose display and five individual wireless dosimeters were installed. The five dosimeters were worn by the attending, fellow, nurse, technician, and anesthesiologist for every procedure taking place in that suite. During the first 6-week interval the dose display was off (closed phase) and activated thereafter, for a 6-week learning phase (learning phase) and a 10-week open phase (open phase). During these phases, the staff dose and the individual dose for each procedure were recorded from the wireless dosimeter and correlated with the fluoroscopy time. Further subanalysis for dose exposure included diagnostic versus interventional as well as short (<10 min) versus long (>10 min) procedures.ResultsA total of 252 procedures were performed (n = 88 closed phase, n = 50 learning phase, n = 114 open phase). The overall mean staff dose per fluoroscopic minute was 42.79 versus 19.81 µSv/min (p < 0.05) comparing the closed and open phase. Thereby, anesthesiologists were the only individuals attaining a significant dose reduction during open phase 16.9 versus 8.86 µSv/min (p < 0.05). Furthermore, a significant reduction of total staff dose was observed for short 51 % and interventional procedures 45 % (p < 0.05, for both).ConclusionA real-time qualitative display of radiation exposure may reduce team radiation dose. The process may take a few weeks during the learning phase but appears sustained, thereafter.

  15. Safety Basis Report

    Energy Technology Data Exchange (ETDEWEB)

    R.J. Garrett

    2002-01-14

    As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities.

  16. Probing community nurses' professional basis

    DEFF Research Database (Denmark)

    Schaarup, Clara; Pape-Haugaard, Louise; Jensen, Merete Hartun

    2017-01-01

    Complicated and long-lasting wound care of diabetic foot ulcers are moving from specialists in wound care at hospitals towards community nurses without specialist diabetic foot ulcer wound care knowledge. The aim of the study is to elucidate community nurses' professional basis for treating...... diabetic foot ulcers. A situational case study design was adopted in an archetypical Danish community nursing setting. Experience is a crucial component in the community nurses' professional basis for treating diabetic foot ulcers. Peer-to-peer training is the prevailing way to learn about diabetic foot...... ulcer, however, this contributes to the risk of low evidence-based practice. Finally, a frequent behaviour among the community nurses is to consult colleagues before treating the diabetic foot ulcers....

  17. Authorization basis requirements comparison report

    Energy Technology Data Exchange (ETDEWEB)

    Brantley, W.M.

    1997-08-18

    The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation.

  18. Panel Resource Management (PRM) Implementation and Effects within Safety Review Panel Settings and Dynamics

    Science.gov (United States)

    Taylor, Robert W.; Nash, Sally K.

    2007-01-01

    While technical training and advanced degree's assure proficiency at specific tasks within engineering disciplines, they fail to address the potential for communication breakdown and decision making errors familiar to multicultural environments where language barriers, intimidating personalities and interdisciplinary misconceptions exist. In an effort to minimize these pitfalls to effective panel review, NASA's lead safety engineers to the ISS Safety Review Panel (SRP), and Payload Safety Review Panel (PSRP) initiated training with their engineers, in conjunction with the panel chairs, and began a Panel Resource Management (PRM) program. The intent of this program focuses on the ability to reduce the barriers inhibiting effective participation from all panel attendees by bolstering participants confidence levels through increased communication skills, situational awareness, debriefing, and a better technical understanding of requirements and systems.

  19. Immunomodulatory effects of a set of amygdalin analogues on human keratinocyte cells.

    Science.gov (United States)

    Baroni, A; Paoletti, I; Greco, R; Satriano, R A; Ruocco, E; Tufano, M A; Perez, J J

    2005-11-01

    Peptide T (PT) is an octapeptide shown to resolve psoriatic lesions. Our previous investigations suggest that keratinocytes play an important role in conditioning the therapeutic effects of the PT in psoriasis. However, peptides are not good therapeutic agents, because they exhibit poor absorption, are easily metabolized and are immunogenic. Using computational methods, the natural product amygdalin was identified as peptidomimetic of PT. However, amygdalin exhibits a toxic profile due to its cyanide group. To overcome this deleterious effect, we synthesized analogues lacking the cyanide group. Human keratinocytes were treated with PT or with three different peptidomimetics of PT. To study its effects on the expression of HSP-70, TGF-beta, alpha-v integrin, ICAM-1 and cytokines, we analysed the protein levels by Western blot and ELISA. Our results show that the different peptidomimetics of PT tested exhibit a similar biological behaviour in regard to the overexpression of HSP-70, TGF-beta and alpha-v integrin than the native peptide. TNF-alpha is overexpressed by PT and SVT-03018; between the other two analogs, SVT-03016 do not produce any significant change in regard to the control, while SVT-03017 shows only a moderate increase in regard to control. SVT-03018 provokes a remarkable upregulation of IL-10, stronger than SVT-03016, SVT-03017 and PT. All the other three analogues reduce comparably to the PT, the expression of ICAM-1 and do not increase the release of proinflammatory cytokines. The results highlighted that the three analogues of amygdalin with the cyanide group removed exhibit the same biological effects of PT. Therefore, they can be considered peptidomimetics, suggesting their possible use in the treatment of psoriasis.

  20. Effect of energy distribution of laser facula on shafting aligning detection of large assembling set

    Science.gov (United States)

    Cao, Guohua; Su, Chengzhi; Xu, Hongji

    2005-01-01

    This paper introduces the principle of Shafting correction In heavy mechanical manufacturing industry, shipping industry and Nuclear industry, analyzes the effect of distribution of laser light beam spot energy to PSD measure precision. With experiment, we analyze the relation between the different distribution of laser light beam spot energy and PSD measure precision, discuss the method to compensate of shafting correction error caused by the distribution of laser light beam spot energy.