WorldWideScience

Sample records for basis set effects

  1. Many-Body Basis Set Superposition Effect.

    Science.gov (United States)

    Ouyang, John F; Bettens, Ryan P A

    2015-11-10

    The basis set superposition effect (BSSE) arises in electronic structure calculations of molecular clusters when questions relating to interactions between monomers within the larger cluster are asked. The binding energy, or total energy, of the cluster may be broken down into many smaller subcluster calculations and the energies of these subsystems linearly combined to, hopefully, produce the desired quantity of interest. Unfortunately, BSSE can plague these smaller fragment calculations. In this work, we carefully examine the major sources of error associated with reproducing the binding energy and total energy of a molecular cluster. In order to do so, we decompose these energies in terms of a many-body expansion (MBE), where a "body" here refers to the monomers that make up the cluster. In our analysis, we found it necessary to introduce something we designate here as a many-ghost many-body expansion (MGMBE). The work presented here produces some surprising results, but perhaps the most significant of all is that BSSE effects up to the order of truncation in a MBE of the total energy cancel exactly. In the case of the binding energy, the only BSSE correction terms remaining arise from the removal of the one-body monomer total energies. Nevertheless, our earlier work indicated that BSSE effects continued to remain in the total energy of the cluster up to very high truncation order in the MBE. We show in this work that the vast majority of these high-order many-body effects arise from BSSE associated with the one-body monomer total energies. Also, we found that, remarkably, the complete basis set limit values for the three-body and four-body interactions differed very little from that at the MP2/aug-cc-pVDZ level for the respective subclusters embedded within a larger cluster. PMID:26574311

  2. Symmetry Adapted Basis Sets

    DEFF Research Database (Denmark)

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

    automatically with computer techniques. The method has a wide range of applicability, and can be used to solve difficult eigenvalue problems in a number of fields. The book is of special interest to quantum theorists, computer scientists, computational chemists and applied mathematicians....... 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...... in such problems can be much reduced by making use of symmetry-adapted basis functions. The conventional method for generating symmetry-adapted basis sets is through the application of group theory, but this can be difficult. This book describes an easier method for generating symmetry-adapted basis sets...

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. 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}.

  9. 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.

  10. Accurate basis set truncation for wavefunction embedding

    Science.gov (United States)

    Barnes, Taylor A.; Goodpaster, Jason D.; Manby, Frederick R.; Miller, Thomas F.

    2013-07-01

    Density functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)], 10.1021/ct300544e to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding.

  11. Conductance calculations with a wavelet basis set

    DEFF Research Database (Denmark)

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

    2003-01-01

    We present a method based on density functional theory (DFT) for calculating the conductance of a phase-coherent system. The metallic contacts and the central region where the electron scattering occurs, are treated on the same footing taking their full atomic and electronic structure into account....... 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...

  12. Investigation of Basis set Effects on the NMR Chemical Shielding tensors data on (10, 10 SWCNTs Calixarene complexes

    Directory of Open Access Journals (Sweden)

    Roghieh Tarlani Bashiz

    2015-12-01

    Full Text Available Density functional theory calculations (DFT, as well as hybrid methods (B3LYP and HF method for CNT-Calixarene complexes have been carried out to study structural stability. The geometry of the Calixarene has been optimized at DFT methods such as M062x B3LYP and HF methods with 6-31G, 6-31G*and 6-31G** basis sets. According to GIAO method, NMR parameters have been evaluated. The Gaussian quantum chemical package is used for all calculations. The gauge including atomic orbital (GIAO approach was applied for chemical shielding calculations for an isolated calix aren and a complex of Calix-SWCNTs.

  13. 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.

  14. Entanglement patterns in mutually unbiased basis sets

    International Nuclear Information System (INIS)

    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 in full complements of MUBs. We consider Hilbert spaces of prime power dimensions (D=pN), as realized by systems of N prime-state particles, where full complements of D+1 MUBs are known to exist, and we assume only that MUBs are eigenbases of generalized Pauli operators, without using any particular construction. The general rules include the following: (1) In any MUB, a given particle appears either in a pure state or totally entangled and (2) in any full MUB complement, each particle is pure in (p+1) bases (not necessarily the same ones) and totally entangled in the remaining (pN-p). It follows that the maximum number of product bases is p+1 and, when this number is realized, all remaining (pN-p) bases in the complement are characterized by the total entanglement of every particle. This ''standard distribution'' is inescapable for two-particle systems (of any p), where only product and generalized Bell bases are admissible MUB types. This and the following results generalize previous results for qubits [Phys. Rev. A 65. 032320 (2002); Phys. Rev. A 72, 062310 (2005)] and qutrits [Phys. Rev. A 70, 012302 (2004)], drawing particularly upon [Phys. Rev. A 72, 062310 (2005)]. With three particles there are three MUB types, and these may be combined in (p+2) different ways to form full complements. With N=4, there are 6 MUB types for p=2, but new MUB types become possible with larger p, and these are essential to realizing full complements. With this example, we argue that new MUB types that show new entanglement patterns should enter with every step in N and, also, when N is a prime plus 1, at a critical p value, p=N-1. Such MUBs should play critical roles in filling complements.

  15. Property-optimized Gaussian basis sets for molecular response calculations

    Science.gov (United States)

    Rappoport, Dmitrij; Furche, Filipp

    2010-10-01

    With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from near linear dependence. To address this problem, we construct the first comprehensive set of property-optimized augmented basis sets for elements H-Rn except lanthanides. The new basis sets build on the Karlsruhe segmented contracted basis sets of split-valence to quadruple-zeta valence quality and add a small number of moderately diffuse basis functions. The exponents are determined variationally by maximization of atomic Hartree-Fock polarizabilities using analytical derivative methods. The performance of the resulting basis sets is assessed using a set of 313 molecular static Hartree-Fock polarizabilities. The mean absolute basis set errors are 3.6%, 1.1%, and 0.3% for property-optimized basis sets of split-valence, triple-zeta, and quadruple-zeta valence quality, respectively. Density functional and second-order Møller-Plesset polarizabilities show similar basis set convergence. We demonstrate the efficiency of our basis sets by computing static polarizabilities of icosahedral fullerenes up to C720 using hybrid density functional theory.

  16. 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.

  17. Application of discrete basis set methods to the Dirac equation

    International Nuclear Information System (INIS)

    The basis sets described provide a convenient method for the direct relativistic calculation of a wide variety of atomic properties. Results have been obtained for the ground state polarizability, and the 2s/sub 1/2/-1s/sub 1/2/ two-photon transition rate of hydrogenic ions. The latter calculation includes all retardation effects and contributions from higher photon multipoles

  18. 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...

  19. 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

    We present an implementation of localized atomic-orbital basis sets in the projector augmented wave (PAW) formalism within the density-functional theory. The implementation in the real-space GPAW code provides a complementary basis set to the accurate but computationally more demanding grid...

  20. 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.

  1. 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

  2. A systematic study of basis set, electron correlation, and geometry effects on the electric multipole moments, polarizability, and hyperpolarizability of HCl

    Science.gov (United States)

    Maroulis, George

    1998-04-01

    The electric multipole moments, dipole and quadrupole polarizability and hyperpolarizability of hydrogen chloride have been determined from an extensive and systematic study based on finite-field fourth-order many-body perturbation theory and coupled-cluster calculations. Our best values for the dipole, quadrupole, octopole and hexadecapole moment at the experimental internuclear separation of Re=2.408645a0 are μ=0.4238ea0, Θ=2.67ea02, Ω=3.94ea03, and Φ=13.37ea04, respectively. For the mean and the anisotropy of the dipole polarizability ααβ we recommend ᾱ=17.41±0.02 and Δα=1.60±0.03e2a02Eh-1. For the mean value of the first dipole hyperpolarizability βαβγ we advance β¯=-6.8±0.3e3a03Eh-2. Extensive calculations with a [8s6p6d3f/5s4p2d1f] basis set at the CCSD(T) level of theory yield the R-dependence of the Cartesian components and the mean of the second dipole hyperpolarizability γαβγδ(R)/e4a04Eh-3 around Re as γzzzz(R)=1907+1326(R-Re)+570(R-Re)2+10(R-Re)3-40(R-Re)4, γxxxx(R)=3900+747(R-Re)-65(R-Re)2-38(R-Re)3-7(R-Re)4, γxxzz(R)=962+222(R-Re)+88(R-Re)2+49(R-Re)3+5(R-Re)4, γ¯(R)=3230+841(R-Re)+151(R-Re)2+21(R-Re)3-9(R-Re)4, with z as the molecular axis. The present investigation suggests an estimate of (26.7±0.3)×102e4a04Eh-3 for the Hartree-Fock limit of the mean value γ¯ at Re. CCSD(T) calculations with basis sets of [8s6p6d3f/5s4p2d1f] and [9s7p5d4f/6s5p4d1f] size and MP4 calculations with the even larger [15s12p7d3f/12s7p2d1f] give (7.0±0.3)×102e4a04Eh-3 for the electron correlation effects for this property, thus leading to a recommended value of γ¯=(33.7±0.6)×102e4a04Eh-3. For the quadrupole polarizability Cαβ,γδ/e2a04Eh-1 at Re our best values are Czz,zz=41.68, Cxz,xz=26.11, and Cxx,xx=35.38, calculated with the [9s7p5d4f/6s5p4d1f] basis set at the CCSD(T) level of theory. The following CCSD(T) values were obtained with [8s6p6d3f/5s4p2d1f] at Re: dipole-quadrupole polarizability Aα,βγ/e2a03Eh-1, Az,zz=14.0, and

  3. Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

    International Nuclear Information System (INIS)

    New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of the spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons

  4. 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.

  5. 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

  6. 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

  7. 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

  8. Basis set approach in the constrained interpolation profile method

    International Nuclear Information System (INIS)

    We propose a simple polynomial basis-set that is easily extendable to any desired higher-order accuracy. This method is based on the Constrained Interpolation Profile (CIP) method and the profile is chosen so that the subgrid scale solution approaches the real solution by the constraints from the spatial derivative of the original equation. Thus the solution even on the subgrid scale becomes consistent with the master equation. By increasing the order of the polynomial, this solution quickly converges. 3rd and 5th order polynomials are tested on the one-dimensional Schroedinger equation and are proved to give solutions a few orders of magnitude higher in accuracy than conventional methods for lower-lying eigenstates. (author)

  9. 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.

  10. An efficient basis set representation for calculating electrons in molecules

    CERN Document Server

    Jones, Jeremiah R; Lawler, Keith V; Vecharynski, Eugene; Ibrahim, Khaled Z; Williams, Samuel; Abeln, Brant; Yang, Chao; Haxton, Daniel J; McCurdy, C William; Li, Xiaoye S; Rescigno, Thomas N

    2015-01-01

    The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(N log(N)) multiplication operations, not O(N^4), where N is the number of basis functions; N = n^3 on cubic grids. The representation not only is numerically expedient, but also produces energies and proper...

  11. 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.

  12. Radiobiological basis for setting neutron radiation safety standards

    International Nuclear Information System (INIS)

    Present neutron standards, adopted more than 20 yr ago from a weak radiobiological data base, have been in doubt for a number of years and are currently under challenge. Moreover, recent dosimetric re-evaluations indicate that Hiroshima neutron doses may have been much lower than previously thought, suggesting that direct data for neutron-induced cancer in humans may in fact not be available. These recent developments make it urgent to determine the extent to which neutron cancer risk in man can be estimated from data that are available. Two approaches are proposed here that are anchored in particularly robust epidemiological and experimental data and appear most likely to provide reliable estimates of neutron cancer risk in man. The first approach uses gamma-ray dose-response relationships for human carcinogenesis, available from Nagasaki (Hiroshima data are also considered), together with highly characterized neutron and gamma-ray data for human cytogenetics. When tested against relevant experimental data, this approach either adequately predicts or somewhat overestimates neutron tumorigenesis (and mutagenesis) in animals. The second approach also uses the Nagasaki gamma-ray cancer data, but together with neutron RBEs from animal tumorigenesis studies. Both approaches give similar results and provide a basis for setting neutron radiation safety standards. They appear to be an improvement over previous approaches, including those that rely on highly uncertain maximum neutron RBEs and unnecessary extrapolations of gamma-ray data to very low doses. Results suggest that, at the presently accepted neutron dose limit of 0.5 rad/yr, the cancer mortality risk to radiation workers is not very different from accidental mortality risks to workers in various nonradiation occupations

  13. 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.

  14. 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.

  15. Correlation consistent basis sets for actinides. I. The Th and U atoms

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

    2015-02-21

    New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2

  16. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study.

    Science.gov (United States)

    Kjaer, Hanna; Nielsen, Monia R; Pagola, Gabriel I; Ferraro, Marta B; Lazzeretti, Paolo; Sauer, Stephan P A

    2012-09-01

    In this article, we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constant with respect to an external electric field and play an important role for both chiral discrimination and solvation effects on NMR coupling constants. In this study, we illustrate the effects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second-order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to perform calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We find a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and nonsystematic correlation effects with significant differences between the density functional and wave function theory methods. PMID:22618604

  17. 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

  18. 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

    experimentally measured optical rotations to an absolute configuration. Such electronic structure calculations of the optical rotation typically employ regular energy optimized basis sets from wave function theory, and especially the aug-cc-pVDZ basis set has been popular. Here, we have carried out extrapolation...... 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...... be improved by employing different wavelengths, and accordingly the optical rotation at two wavelengths (589.3 and 355.0 nm) has been investigated. Several fitting schemes were used to estimate the optical rotations at the basis set limit. It was found that use of the aug-cc-pVDZ basis set often leads...

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

    Energy Technology Data Exchange (ETDEWEB)

    Miliordos, Evangelos; Xantheas, Sotiris S., E-mail: sotiris.xantheas@pnnl.gov [Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352 (United States)

    2015-03-07

    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 D{sub e} = − 16.1 ± 0.1 kcal/mol and for D{sub 0} = − 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of −14.22 ± 0.12 kcal/mol.

  20. 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.

  1. Correct quantum chemistry in a minimal basis from effective Hamiltonians

    CERN Document Server

    Watson, Thomas J

    2015-01-01

    We describe how to create ab-initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small, or minimal, target basis, using the machinery of canonical transformations. We demonstrate the quality of these effective Hamiltonians to correctly capture a wide range of excited states in water, nitrogen, and ethylene, and to describe ground and excited state bond-breaking in nitrogen and the chromium dimer, all in small or minimal basis sets.

  2. 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.

  3. 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.

  4. 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.

  5. Molecule-optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules

    CERN Document Server

    Gidofalvi, Gergely

    2014-01-01

    Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of the anti-Hermitian contracted Schr{\\"o}dinger equation (ACSE) for the one- and two-electron reduced density matrices (RDMs) to generate an approximate set of natural orbitals for strongly correlated quantum systems. The natural-orbital basis set is truncated to generate a molecule-optimized basis set whose rank matches that of a standard correlation-consistent basis set optimized for the atoms. We show that basis-set truncation by approximate natural orbitals can be viewed as a one-electron unitary transformation of the Hamiltonian operator and suggest an extension of approximate natural-orbital truncations through two-electron unitary transformations of the Hamiltonian operator, such as those employed in the solution of the ACSE. The molecule-optimized basis set from the ACS...

  6. 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.

  7. 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.

  8. 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

    2015-08-01

    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

  9. 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

  10. 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 compound 0 intermediate of cytochrome P450cam, [Fe(OOH)(SH)(en)2]+, and one for the active site in coenzyme B12, [Co(NH3)(CN)(en)2]+. The Fermi contact, spin-dipolar and second order paramagnetic spin-orbit coupling contributions to the hyperne coupling tensors of the metal and the ligating ethylenediamine...... for the remaining atoms), while smaller correlation-consistent or Pople style basis sets are used for the remaining, so-called non-coupled, atoms. Most of the investigated basis set combinations are found to give results which dier by less than 1% from the results obtained with core property basis sets on all atoms...

  11. 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 compound 0 intermediate of cytochrome P450cam, [Fe(OOH)(SH)(en)2]+, and one for the active site in coenzyme B12, [Co(NH3)(CN)(en)2]+. The Fermi contact, spin-dipolar and second order paramagnetic spin-orbit coupling contributions to the hyperne coupling tensors of the metal and the ligating ethylenediamine...... for the remaining atoms), while smaller correlation-consistent or Pople style basis sets are used for the remaining, so-called non-coupled, atoms. Most of the investigated basis set combinations are found to give results which dier by less than 1% from the results obtained with core property basis sets on all atoms...

  12. Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit.

    Science.gov (United States)

    Seino, Junji; Nakai, Hiromi

    2016-09-30

    Energy fitting schemes based on informatics techniques using hierarchical basis sets with small cardinal numbers were numerically investigated to estimate correlation energies at the complete basis set limits. Numerical validations confirmed that the conventional two-point extrapolation models can be unified into a simple formula with optimal parameters obtained by the same test sets. The extrapolation model was extended to two-point fitting models by a relaxation of the relationship between the extrapolation coefficients or a change of the fitting formula. Furthermore, n-scheme fitting models were developed by the combinations of results calculated at several theory levels and basis sets to compensate for the deficiencies in the fitting model at one level of theory. Systematic assessments on the Gaussian-3X and Gaussian-2 sets revealed that the fitting models drastically reduced errors with equal or smaller computational effort. © 2016 Wiley Periodicals, Inc. PMID:27454327

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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 $q$.

  18. 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.

  19. Representability of Bloch states on Projector-augmented-wave (PAW) basis sets

    Science.gov (United States)

    Agapito, Luis; Ferretti, Andrea; Curtarolo, Stefano; Buongiorno Nardelli, Marco

    2015-03-01

    Design of small, yet `complete', localized basis sets is necessary for an efficient dual representation of Bloch states on both plane-wave and localized basis. Such simultaneous dual representation permits the development of faster more accurate (beyond DFT) electronic-structure methods for atomistic materials (e.g. the ACBN0 method.) by benefiting from algorithms (real and reciprocal space) and hardware acceleration (e.g. GPUs) used in the quantum-chemistry and solid-state communities. Finding a `complete' atomic-orbital basis (partial waves) is also a requirement in the generation of robust and transferable PAW pseudopotentials. We have employed the atomic-orbital basis from available PAW data sets, which extends through most of the periodic table, and tested the representability of Bloch states on such basis. Our results show that PAW data sets allow systematic and accurate representability of the PAW Bloch states, better than with traditional quantum-chemistry double-zeta- and double-zeta-polarized-quality basis sets.

  20. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    CERN Document Server

    Massobrio, C

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm sup - sup 1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm sup - sup 1 to -300 cm sup - sup 1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and r...

  1. Comparison between correlation crystal field calculations using extended basis sets and two-electron operators

    International Nuclear Information System (INIS)

    Full text: Faucher and co-workers have carried out several studies of the effect of electron correlation on the crystal-field splitting of 4fN configurations of lanthanide ions in solids. In their approach the 4fN configuration is supplemented by the 4fN-1 6p configuration. On the other hand, Reid, Burdick, and coworkers have carried out many parameter fits using pure 4fN model spaces, with the one-electron crystal field operators supplemented with two-electron correlation crystal field operators. Both approaches lead to better fits to the experimental data, but since the basis sets are different, it is difficult to compare the resulting parameters. In this work we use the matrices generated by Faucher's calculations to calculate the equivalent two-electron correlation crystal field parametrization in the 4fN model space

  2. 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.

  3. 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.

  4. 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)

  5. 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.

  6. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Miliordos, Evangelos; Xantheas, Sotiris S.

    2015-03-07

    We report the variation of the binding energy of the formic acid dimer at the CCSD(T)/ Complete Basis Set limit and examine the validity of the BSSE-correction, previously challenged by Kalescky, Kraka and Cremer [J. Chem. Phys. 140 (2014) 084315]. Our best estimate of D0=14.3±0.1 kcal/mol is in excellent agreement with the experimental value of 14.22±0.12 kcal/mol. The BSSE correction is indeed valid for this system since it exhibits the expected behavior of decreasing with increasing basis set size and its inclusion produces the same limit (within 0.1 kcal/mol) as the one obtained from extrapolation of the uncorrected binding energy. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. A portion of this research was performed using the Molecular Science Computing Facility (MSCF) in EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at PNNL.

  8. Real ${\\mathcal L}^2$ basis-set-size scaling of energies and widths of resonance states

    CERN Document Server

    Pont, Federico M; Osenda, Omar

    2011-01-01

    The resonance states of one-particle Hamiltonians are studied using variational expansions with real basis-set functions. The resonance energies, $E_r$, and widths, $\\Gamma$, are calculated using the density of states and an ${\\mathcal L}^2$ golden rule-like formula, respectively. We present a recipe to select adequately some solutions of the variational problem. The set of approximate energies obtained show a very regular behaviour with the basis-set size, $N$. Indeed, these particular variational eigenvalues show a quite simple scaling behaviour and convergence when $N\\rightarrow \\infty$. Following the same prescription to choose particular solutions of the variational problem we obtain a set of approximate widths. Using the scaling function that characterizes the behaviour of the approximate energies as a guide, it is possible to find a very good approximation to the actual value of the resonance width.

  9. Ca+ centers for hydrogen storage: An accurate many-body study with large basis sets

    CERN Document Server

    Purwanto, Wirawan; Virgus, Yudistira; Zhang, Shiwei

    2011-01-01

    Weak H2 physisorption energies present a significant challenge to even the best correlated theoretical many-body methods. We use the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to accurately predict the binding energy of Ca+ - 4H2. Attention has recently focused on this model chemistry to test the reliability of electronic structure methods for H2 binding on dispersed alkaline earth metal centers. A modified Cholesky decomposition is implemented to realize the Hubbard-Stratonovich transformation efficiently with large Gaussian basis sets. We employ the largest correlation-consistent Gaussian type basis sets available, up to cc-pCV5Z for Ca, to accurately extrapolate to the complete basis limit. The calculated potential energy curve exhibits binding with a double-well structure.

  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. An editor for the maintenance and use of a bank of contracted Gaussian basis set functions

    International Nuclear Information System (INIS)

    A bank of basis sets to be used in ab-initio calculations has been created. The bases are sets of contracted Gaussian type orbitals to be used as input to any molecular integral package. In this communication we shall describe the organization of the bank and a portable editor program which was designed for its maintenance and use. This program is operated by commands and it may be used to obtain any kind of information about the bases in the bank as well as to produce output to be directly used as input for different integral programs. The editor may also be used to format basis sets in the conventional way utilized in publications, as well as to generate a complete, or partial, manual of the contents of the bank if so desired. (orig.)

  12. Truncated spherical-wave basis set for first-principles pseudopotential calculations

    Science.gov (United States)

    Monserrat, B.; Haynes, P. D.

    2010-11-01

    Analytic results for two- and three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum angular momentum component is dramatically improved and the projection method takes full account of the discontinuities in the basis functions arising from their localization within spherical regions.

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

    Science.gov (United States)

    Ciarelli, G.; Aksoyoglu, S.; Crippa, M.; Jimenez, J. L.; Nemitz, E.; Sellegri, K.; Äijälä, M.; Carbone, S.; Mohr, C.; O'Dowd, C.; Poulain, L.; Baltensperger, U.; Prévôt, A. S. H.

    2015-12-01

    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 period bringing model

  15. 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.

  16. 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.

  17. 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. PMID:23947824

  18. 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.

  19. 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 <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis 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.

  20. 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.

  1. 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

  2. The orbital minimization method for electronic structure calculations with finite-range atomic basis sets

    CERN Document Server

    Corsetti, Fabiano

    2014-01-01

    The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We explore the possibilities for using the OMM as an exact cubic-scaling solver for the KS problem, and compare its performance with that of explicit diagonalization in realistic systems. We analyze the efficiency of the method depending on the choice of line search algorithm and on two free parameters, the scale of the kinetic energy preconditioning and the eigenspectrum shift. The results of several timing tests are then discussed, showing that the OMM can achieve a noticeable speedup with respect to diagonalization even for minimal basis sets for which the number of occupied eigenstates represents a significant fraction of the total basis size (>15%). We investigate the hard and soft parallel scaling of the method on multiple cores, finding a performance equal to or better ...

  3. 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.

  4. Analysis of cornea curvature using radial basis functions - Part II: Fitting to data-set.

    Science.gov (United States)

    Griffiths, G W; Płociniczak, Ł; Schiesser, W E

    2016-10-01

    In part I we discussed the solution of corneal curvature using a 2D meshless method based on radial basis functions (RBFs). In Part II we use these methods to fit a full nonlinear thin membrane model to a measured data-set in order to generate a topological mathematical description of the cornea. In addition, we show how these results can lead to estimations for corneal radius of curvature and certain physical properties of the cornea; namely, tension and elasticity coefficient. Again all calculations and graphics generation were performed using the R language programming environment. The model describes corneal topology extremely well, and the estimated properties fall well within the expected range of values. The method is straight forward to implement and offers scope for further analysis using more detailed 3D models that include corneal thickness. PMID:27570056

  5. 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.

  6. Model for the fast estimation of basis set superposition error in biomolecular systems

    Science.gov (United States)

    Faver, John C.; Zheng, Zheng; Merz, Kenneth M.

    2011-01-01

    Basis set superposition error (BSSE) is a significant contributor to errors in quantum-based energy functions, especially for large chemical systems with many molecular contacts such as folded proteins and protein-ligand complexes. While the counterpoise method has become a standard procedure for correcting intermolecular BSSE, most current approaches to correcting intramolecular BSSE are simply fragment-based analogues of the counterpoise method which require many (two times the number of fragments) additional quantum calculations in their application. We propose that magnitudes of both forms of BSSE can be quickly estimated by dividing a system into interacting fragments, estimating each fragment's contribution to the overall BSSE with a simple statistical model, and then propagating these errors throughout the entire system. Such a method requires no additional quantum calculations, but rather only an analysis of the system's interacting fragments. The method is described herein and is applied to a protein-ligand system, a small helical protein, and a set of native and decoy protein folds. PMID:22010701

  7. Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-ζ Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements.

    Science.gov (United States)

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

    2014-09-01

    This study reports a new relativistic prolapse-free Gaussian basis set series of quadruple-ζ quality, RPF-4Z, and an augmented version that includes extra diffuse functions, aug-RPF-4Z, for all the s- and p-block elements. The relativistic adapted Gaussian basis sets (RAGBSs), which are free of variational prolapse, were used as the starting primitive sets. Exponents of correlating/polarization functions were taken from a polynomial version of the generator coordinate Dirac-Fock (p-GCDF) method, in which the previously optimized RAGBS parameters are applied. By using such procedure we aimed to reduce the computational demand of these sets in comparison with fully optimized ones. The effect of these basis set increments on the correlation energy was evaluated by atomic multireference configuration interaction calculations with single and double excitations out of the valence shell. Finally, atomic and molecular calculations of fundamental properties (bond lengths, vibrational frequencies, dipole moments and electron affinities) corroborate the quadruple-ζ quality of these new sets that are also about half-time-consuming than the correspondent Dyall's v4z sets. The read-to use format of these (aug-)RPF-4Fz sets are available as Supporting Information files and can also be found at http://basis-sets.iqsc.usp.br/ . PMID:26588525

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

    Science.gov (United States)

    Holden, Zachary C.; Richard, Ryan M.; Herbert, John M.

    2013-12-01

    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.

  9. 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.

  10. 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.

  11. 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

    2012-11-01

    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.

  12. 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.

  13. 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

    approximation. For an incomplete (computational) basis, some guidelines are developed for constructing higher angular momentum contributions to bases that will optimize the sum of generalized oscillator strengths and thus make the basis well suited for the calculation of stopping cross sections....

  14. 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.

  15. 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. PMID:27471441

  16. 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. PMID:26574270

  17. 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.

  18. 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.

  19. Design basis reconstitution for an effective design control program

    International Nuclear Information System (INIS)

    Configuration management is a new buzz word in the nuclear power industry. Whatever its definition, everyone agrees that the configuration of a nuclear power plant must be managed effectively. In layman's terms, configuration management means that a plant must be built, operated, and maintained in a manner consistent with its design basis. Thus, control of the design basis is the most important element in any configuration management program. Until recently, the US Nuclear Regulatory Commission's (NRC's) review of design basis focused on the plants that were about to get operating licenses. However, incidents at a few operating nuclear plants and NRC inspections (Safety System Functional Inspection and Safety System Outage Modification Inspection) have indicated weaknesses in older operating plant design basis documentation and design change control programs. Thus, reconstitution of plant design basis has become an important issue. This paper presents the major element of a design basis reconstitution program, which can be an immense undertaking for some of the older operating plants

  20. 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.

  1. 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...

  2. 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.

  3. Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets

    Science.gov (United States)

    Heaps, Charles W.; Mazziotti, David A.

    2016-08-01

    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 Schrödinger equation with N Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from O ( N 2 ) to O ( N ) . By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing the 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-dimensional model for collinear triatomic vibrational dynamics. In all cases, the pseudospectral Gaussian method is in quantitative agreement with numerically exact calculations. The results are promising for nonadiabatic molecular dynamics in molecular systems where strongly correlated ground or excited states require expensive electronic structure calculations.

  4. 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.

  5. Wide-range photoabsorption cross-sections of simple metals: large basis-set OPW calculations for sodium.

    Science.gov (United States)

    Kitamura, Hikaru

    2013-02-13

    Photoabsorption cross-sections of simple metals are formulated through a solid-state band theory based on the orthogonalized-plane-wave (OPW) method in Slater's local-exchange approximation, where interband transitions of core and conduction electrons are evaluated up to the soft x-ray regime by using large basis sets. The photoabsorption cross-sections of a sodium crystal are computed for a wide photon energy range from 3 to 1800 eV. It is found that the numerical results reproduce the existing x-ray databases fairly well for energies above the L(2,3)-edge (31 eV), verifying a consistency between solid-state and atomic models for inner-shell photoabsorption; additional oscillatory structures in the present spectra manifest solid-state effects. Our computed results in the vacuum ultraviolet regime (6-30 eV) are also in better agreement with experimental data compared to earlier theories, although some discrepancies remain in the range of 20-30 eV. The influence of the core eigenvalues on the absorption spectra is examined. PMID:23334229

  6. 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.

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

    Science.gov (United States)

    Miceli, Giacomo; Hutter, Jürg; Pasquarello, Alfredo

    2016-08-01

    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. PMID:27434607

  8. Self-consistent simulations of nanowire transistors using atomistic basis sets

    OpenAIRE

    NEOPHYTOU, Neophytos; Paul, Abhijeet; Lundstrom, Mark S.; Klimeck, Gerhard

    2007-01-01

    As device sizes shrink towards the nanoscale, CMOS development investigates alternative structures and devices. Existing CMOS devices will evolve from planar to 3D non-planar devices at nanometer sizes. These devices will operate under strong confinement and strain, regimes where atomistic effects are important. This work investigates atomistic effects in the transport properties of nanowire devices by using a nearest-neighbor tight binding model (sp3s*d5-SO) for electronic structure calculat...

  9. 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.

  10. 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...

  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. 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...

  13. 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.

  14. Connecting the solubility and CCN activation of complex organic aerosols: a theoretical study using the Solubility Basis Set (SBS

    Directory of Open Access Journals (Sweden)

    I. Riipinen

    2014-11-01

    Full Text Available We present a theoretical study investigating the cloud condensation nucleus (CCN activation of multicomponent organic mixtures. We modeled these complex mixtures using the solubility basis set (SBS, analogous to the volatility basis set VBS, describing the mixture as a set of surrogate compounds with varying water-solubilities in a given range. We conducted Köhler theory calculations for 144 different mixtures with varying solubility range, number of components, assumption about the organic mixture thermodynamics and the shape of the solubility distribution, yielding approximately 6000 unique CCN-activation points. The results from these comprehensive calculations were compared to three simplifying assumptions about organic aerosol solubility: (1 complete dissolution at the point of activation, (2 combining the aerosol solubility with the molar mass and density into a single hygroscopicity parameter κ, (3 assuming a fixed water-soluble fraction ϵeff. While the complete dissolution was able to reproduce the activation points with a reasonable accuracy only when the majority (70–80% of the material was dissolved at the point of activation, the single parameter representations of complex mixture solubility were confirmed to be powerful semi-empirical tools for representing the CCN activation of organic aerosol. Depending on the condensed-phase interactions between the organic molecules, material with solubilities larger than about 1–10 g L−1 could be treated as completely soluble in the CCN activation process over particle dry diameters between 20 and 500 nm and supersaturations between 0.03 and 8%. Our results indicate that understanding the details of the solubility distribution in the range of 0.1 to 100 g L−1 is critical for capturing the CCN activation, while resolution outside this solubility range will probably not add much information except in some special cases. The connection of these results to the previous

  15. 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.

  16. 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.

  17. 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.

  18. 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. PMID:26589153

  19. The issue of basis set size in e- + H(1s → 2s, 2p) collisions

    International Nuclear Information System (INIS)

    The results of the multichannel eikonal theory and three recent close-coupling calculations are compared for the σ1s→2s and σ1s→2p integral cross sections at intermediate energies. Also, the predictions of the three-state close-coupling theory and the present multichannel eikonal theory results for the moduli and phase angles of the complex scattering amplitudes for the 2p0 and 2p+1 substates of H at 54.40 eV are compared. Good agreement is obtained between previous results and the present results for the phase angles of the scattering amplitudes of both substates at small scattering angles. However, differences are noted in the modulus of the scattering amplitude of the 2p+1 substate at small scattering angles between the two theories. The implications this difference has on the composition and size of the basis sets used are addressed. (author)

  20. 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.

  1. A basis set of de novo coiled-coil peptide oligomers for rational protein design and synthetic biology.

    Science.gov (United States)

    Fletcher, Jordan M; Boyle, Aimee L; Bruning, Marc; Bartlett, Gail J; Vincent, Thomas L; Zaccai, Nathan R; Armstrong, Craig T; Bromley, Elizabeth H C; Booth, Paula J; Brady, R Leo; Thomson, Andrew R; Woolfson, Derek N

    2012-06-15

    Protein engineering, chemical biology, and synthetic biology would benefit from toolkits of peptide and protein components that could be exchanged reliably between systems while maintaining their structural and functional integrity. Ideally, such components should be highly defined and predictable in all respects of sequence, structure, stability, interactions, and function. To establish one such toolkit, here we present a basis set of de novo designed α-helical coiled-coil peptides that adopt defined and well-characterized parallel dimeric, trimeric, and tetrameric states. The designs are based on sequence-to-structure relationships both from the literature and analysis of a database of known coiled-coil X-ray crystal structures. These give foreground sequences to specify the targeted oligomer state. A key feature of the design process is that sequence positions outside of these sites are considered non-essential for structural specificity; as such, they are referred to as the background, are kept non-descript, and are available for mutation as required later. Synthetic peptides were characterized in solution by circular-dichroism spectroscopy and analytical ultracentrifugation, and their structures were determined by X-ray crystallography. Intriguingly, a hitherto widely used empirical rule-of-thumb for coiled-coil dimer specification does not hold in the designed system. However, the desired oligomeric state is achieved by database-informed redesign of that particular foreground and confirmed experimentally. We envisage that the basis set will be of use in directing and controlling protein assembly, with potential applications in chemical and synthetic biology. To help with such endeavors, we introduce Pcomp, an on-line registry of peptide components for protein-design and synthetic-biology applications. PMID:23651206

  2. 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.

  3. 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...

  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. 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.

  6. 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.

  7. 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

  8. The possibility of evaluating turbo-set bearing misalignment defects on the basis of bearing trajectory features

    Science.gov (United States)

    Rybczyński, Józef

    2011-02-01

    This paper presents the results of computer simulation of bearing misalignment defects in a power turbogenerator. This malfunction is typical for great multi-rotor and multi-bearing rotating machines and very common in power turbo-sets. Necessary calculations were carried out by the computer code system MESWIR, developed and used at the IFFM in Gdansk for calculating dynamics of rotors supported on oil bearings. The results are presented in the form of a set of journal and bush trajectories of all turbo-set bearings. Our analysis focuses on the vibrational effects of displacing the two most vulnerable machine bearings in horizontal and vertical directions by the maximum acceptable range calculated with regard to bearing vibration criterion. This assumption required preliminary assessment of the maximum values for the permissible bearing dislocations. We show the relations between the attributes of the particular bearing trajectories and the bearing displacements in relation to their base design position. The shape and dimensions of bearing trajectories are interpreted based on the theory of hydrodynamic lubrication of oil bearings. It was shown that the relative journal trajectories and absolute bush trajectories carry much important information about the dynamic state of the machine, indicating also the way in which bearings are loaded. Therefore, trajectories can be a source of information about the position and direction of bearing misalignments. This article indicates the potential of using trajectory patterns for diagnosing misalignment defects in rotating machines and suggests including sets of trajectory patterns to the knowledge base of a machine diagnostic system.

  9. Unbiased QM/MM approach using accurate multipoles from a linear scaling DFT calculation with a systematic basis set

    Science.gov (United States)

    Mohr, Stephan; Genovese, Luigi; Ratcliff, Laura; Masella, Michel

    The quantum mechanics/molecular mechanis (QM/MM) method is a popular approach that allows to perform atomistic simulations using different levels of accuracy. Since only the essential part of the simulation domain is treated using a highly precise (but also expensive) QM method, whereas the remaining parts are handled using a less accurate level of theory, this approach allows to considerably extend the total system size that can be simulated without a notable loss of accuracy. In order to couple the QM and MM regions we use an approximation of the electrostatic potential based on a multipole expansion. The multipoles of the QM region are determined based on the results of a linear scaling Density Functional Theory (DFT) calculation using a set of adaptive, localized basis functions, as implemented within the BigDFT software package. As this determination comes at virtually no extra cost compared to the QM calculation, the coupling between QM and MM region can be done very efficiently. In this presentation I will demonstrate the accuracy of both the linear scaling DFT approach itself as well as of the approximation of the electrostatic potential based on the multipole expansion, and show some first QM/MM applications using the aforementioned approach.

  10. Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

    International Nuclear Information System (INIS)

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U2N3 and UN2 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 U2N3 crystals; UN2 crystal has the semiconducting nature

  11. Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel.

    Science.gov (United States)

    Dixit, Anant; Ángyán, János G; Rocca, Dario

    2016-09-14

    A new formalism was recently proposed to improve random phase approximation (RPA) correlation energies by including approximate exchange effects [B. Mussard et al., J. Chem. Theory Comput. 12, 2191 (2016)]. Within this framework, by keeping only the electron-hole contributions to the exchange kernel, two approximations can be obtained: An adiabatic connection analog of the second order screened exchange (AC-SOSEX) and an approximate electron-hole time-dependent Hartree-Fock (eh-TDHF). Here we show how this formalism is suitable for an efficient implementation within the plane-wave basis set. The response functions involved in the AC-SOSEX and eh-TDHF equations can indeed be compactly represented by an auxiliary basis set obtained from the diagonalization of an approximate dielectric matrix. Additionally, the explicit calculation of unoccupied states can be avoided by using density functional perturbation theory techniques and the matrix elements of dynamical response functions can be efficiently computed by applying the Lanczos algorithm. As shown by several applications to reaction energies and weakly bound dimers, the inclusion of the electron-hole kernel significantly improves the accuracy of ground-state correlation energies with respect to RPA and semi-local functionals. PMID:27634249

  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. Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum.

    Science.gov (United States)

    Baranowska-Łączkowska, Angelika; Fernández, Berta

    2014-01-30

    In order to obtain efficient basis sets for the evaluation of van der Waals complex intermolecular potentials, we carry out systematic basis set studies. For this, interaction energies at representative geometries on the potential energy surfaces are evaluated using the CCSD(T) correlation method and large polarized LPol-n and augmented polarization-consistent aug-pc-2 basis sets extended with different sets of midbond functions. On the basis of the root mean square errors calculated with respect to the values for the most accurate potentials available, basis sets are selected for fitting the corresponding interaction energies and getting analytical potentials. In this work, we study the Ne-N2 van der Waals complex and after the above procedure, the aug-pc-2-3321 and the LPol-ds-33221 basis set results are fitted. The obtained potentials are characterized by T-shaped global minima at distances between the Ne atom and the N2 center of mass of 3.39 Å, with interaction energies of -49.36 cm(-1) for the aug-pc-2-3321 surface and -50.28 cm(-1) for the LPol-ds-33221 surface. Both sets of results are in excellent agreement with the reference surface. To check the potentials further microwave transition frequencies are calculated that agree well with the experimental and the aV5Z-33221 values. The success of this study suggests that it is feasible to carry out similar accurate calculations of interaction energies and ro-vibrational spectra at reduced cost for larger complexes than has been possible hitherto. PMID:24375320

  18. Characterising Biomass Burning Aerosol in WRF-Chem using the Volatility Basis Set, with Evaluation against SAMBBA Flight Data

    Science.gov (United States)

    Lowe, D.; Topping, D. O.; Archer-Nicholls, S.; Darbyshire, E.; Morgan, W.; Liu, D.; Allan, J. D.; Coe, H.; McFiggans, G.

    2015-12-01

    The burning of forests in the Amazonia region is a globally significant source of carbonaceous aerosol, containing both absorbing and scattering components [1]. In addition biomass burning aerosol (BBA) are also efficient cloud condensation nuclei (CCN), modifying cloud properties and influencing atmospheric circulation and precipitation tendencies [2]. The impacts of BBA are highly dependent on their size distribution and composition. A bottom-up emissions inventory, the Brazilian Biomass Burning Emissions Model (3BEM) [3], utilising satellite products to generate daily fire emission maps is used. Injection of flaming emissions within the atmospheric column is simulated using both a sub-grid plume-rise parameterisation [4], and simpler schemes, within the Weather Research and Forecasting Model with Chemistry (WRF-Chem, v3.4.1) [5]. Aerosol dynamics are simulated using the sectional MOSAIC scheme [6], incorporating a volatility basis set (VBS) treatment of organic aerosol [7]. For this work we have modified the 9-bin VBS to use the biomass burning specific scheme developed by May et al. [8]. The model has been run for September 2012 over South America (at a 25km resolution). We will present model results evaluating the modelled aerosol vertical distribution, size distribution, and composition against measurements taken by the FAAM BAe-146 research aircraft during the SAMBBA campaign. The main focus will be on investigating the factors controlling the vertical gradient of the organic mass to black carbon ratio of the measured aerosol. This work is supported by the Nature Environment Research Council (NERC) as part of the SAMBBA project under grant NE/J010073/1. [1] D. G. Streets et al., 2004, J. Geophys. Res., 109, D24212. [2] M. O. Andreae et al., 2004, Science, 303, 1337-1342. [3] K. Longo et al., 2010, Atmos. Chem. Phys., 10, 5,785-5,795. [4] S. Freitas et al., 2007, Atmos. Chem. Phys., 7, 3,385-3,398. [5] S. Archer-Nicholls et al., 2015, Geosci. Model Dev., 8

  19. Approaching the basis set limit for transition metal compounds with highly polar bonds: a benchmark coupled-cluster study of the ScF3 and FeF3 molecular structures and spectra.

    Science.gov (United States)

    Solomonik, Victor G; Stanton, John F; Boggs, James E

    2005-03-01

    The molecular equilibrium geometries, quadratic and cubic force constants, vibrational frequencies, and infrared intensities of scandium and iron trifluorides are determined ab initio with a sequence of atomic natural orbital basis sets using the CCSD(T) treatment of electron correlation. The largest basis set of spdf ghi quality contains 462 contracted Gaussian functions. Relativistic corrections are applied to compute the equilibrium geometries and vibrational frequencies. The cubic force constants are used to estimate vibrational corrections to the effective r(g) internuclear distances determined in the gas electron diffraction experiments. The computed molecular properties are extrapolated to the complete basis-set limit. The predicted values are compared to the available experimental data; uncertainties and inconsistencies in these data are then discussed. PMID:15836143

  20. 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.

  1. 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)

  2. Will the changes proposed to the conceptual framework’s definitions and recognition criteria provide a better basis for the IASB standard setting?

    NARCIS (Netherlands)

    A. Brouwer; M. Hoogendoorn; E. Naarding

    2015-01-01

    In this paper we evaluate the International Accounting Standards Board’s (IASB) efforts, in a discussion paper (DP) of 2013, to develop a new conceptual framework (CF) in the light of its stated ambition to establish a robust and consistent basis for future standard setting, thereby guiding standard

  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. Effects of Goal Setting on Performance and Job Satisfaction

    Science.gov (United States)

    Ivancevich, John M.

    1976-01-01

    Studied the effect of goal-setting training on the performance and job satisfaction of sales personnel. One group was trained in participative goal setting; one group was trained in assigned goal setting; and one group received no training. Both trained groups showed temporary improvements in performance and job satisfaction. For availability see…

  6. 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.

  7. Finite section Chern number for a 3D photonic crystal and demonstration of the bulk-edge correspondence using a gaussian basis set

    CERN Document Server

    Oono, Shuhei; Hatsugai, Yasuhiro

    2016-01-01

    We have characterized robust propagation modes of electromagnetic waves in helical structures by the section Chern number that is defined for two-dimensional (2D) section of the three-dimensional (3D) Brillouin zone. The Weyl point in the photonic bands is associated with a discontinuous jump of the section Chern number. A spatially localized gaussian basis set is used to calculate the section Chern numbers where we have implemented the divergence-free condition on the each basis function in 3D. Validity of the bulk-edge correspondence in a 3D photonic crystal is discussed in relation to the broken inversion symmetry.

  8. 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.)

  9. The Effects of Goal Setting on Rugby Performance

    OpenAIRE

    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.

  10. 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…

  11. 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. PMID:27308221

  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. 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.

  14. Migration and the Wage-Settings Curve:Reassessing the Labor Market Effects of Migration

    OpenAIRE

    Brücker, Herbert; Jahn, Elke

    2008-01-01

    Germany on basis of a wage-setting curve. The wage-setting curve relies on the assumption that wages respond to a hange in the unemployment rate, albeit imperfectly. This allows one to derive the wage and employment effects of migration simultaneously in a general equilibrium framework. Using administrative micro data we find that the elasticity of the wage-setting curve is particularly high for young workers and workers with an university degree, while it is low for older workers and workers...

  15. A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions.

    Science.gov (United States)

    Srinivasan, Sriram Goverapet; Goldman, Nir; Tamblyn, Isaac; Hamel, Sebastien; Gaus, Michael

    2014-07-24

    We present a new DFTB-p3b density functional tight binding model for hydrogen at extremely high pressures and temperatures, which includes a polarizable basis set (p) and a three-body environmentally dependent repulsive potential (3b). We find that use of an extended basis set is necessary under dissociated liquid conditions to account for the substantial p-orbital character of the electronic states around the Fermi energy. The repulsive energy is determined through comparison to cold curve pressures computed from density functional theory (DFT) for the hexagonal close-packed solid, as well as pressures from thermally equilibrated DFT-MD simulations of the liquid phase. In particular, we observe improved agreement in our DFTB-p3b model with previous theoretical and experimental results for the shock Hugoniot of hydrogen up to 100 GPa and 25000 K, compared to a standard DFTB model using pairwise interactions and an s-orbital basis set, only. The DFTB-p3b approach discussed here provides a general method to extend the DFTB method for a wide variety of materials over a significantly larger range of thermodynamic conditions than previously possible. PMID:24960065

  16. Policies for Effective Risk Management Performance through Goal Setting

    OpenAIRE

    L.S. Chien; B.B. Schweig; Yu, P L

    1989-01-01

    The organizational behavior and management science literature dealing with multiple criteria decision making, suggests that making policies for effective risk management performance through goal setting can in theory be treated as setting-up a complex multiple criteria optimal control system in which the control variables are (1) selecting a set of measurable goals (2) determining goal achievement levels and (3) constructing supportive systems; and the objectives are (i) to maximize time allo...

  17. Insulin glargine: pharmacokinetic and pharmacodynamic basis of clinical effect

    Directory of Open Access Journals (Sweden)

    Vadim Valeryevich Klimontov

    2014-10-01

    Full Text Available Glargine became the first long-acting insulin analogue. Glargine was designed to meet basal insulin requirements throughout the day with a single injection. Pharmacokinetics of insulin glargine is characterized by biotransformation into metabolites M1 and M2 that transforms the B chain of glargine so it is similar to the B chain of human insulin. Plasma concentrations of active M1 and M2 metabolites have no pronounced peaks during the day, resulting in lower glucose variability and hypoglycaemia risk when compared with NPH insulin. The metabolic activities of M1 and M2 metabolites are similar to the effect of glargine, whereas the mitogenic effects of these metabolites do not exceed the effect of human insulin. Insulin glargine shows a higher affinity for the insulin-like growth factor-1 (IGF-1 receptor when compared with human insulin. Glargine has no proliferative effect in vivo owing to its rapid conversion into metabolites. Pharmacokinetic and pharmacodynamic variability of glargine is comparable to other insulins. These characteristics are important for the clinical efficacy and safety of glargine.

  18. 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.

  19. 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.

    2015-06-01

    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.

  20. 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.

  1. Laser-Doppler-Velocimetry on the basis of frequency selective absorption: set-up and test of a Doppler Gloval Velocimeter; Laser-Doppler-Velocimetry auf der Basis frequenzselektiver Absorption: Aufbau und Einsatz eines Doppler Global Velocimeters

    Energy Technology Data Exchange (ETDEWEB)

    Roehle, I.

    1999-11-01

    A Doppler Global Velocimeter was set up in the frame of a PhD thesis. This velocimeter is optimized to carry out high accuracy, three component, time averaged planar velocity measurements. The anemometer was successfully applied to wind tunnel and test rig flows, and the measurement accuracy was investigated. A volumetric data-set of the flow field inside an industrial combustion chamber was measured. This data field contained about 400.000 vectors. DGV measurements in the intake of a jet engine model were carried out applying a fibre bundle boroskope. The flow structure of the wake of a car model in a wind tunnel was investigated. The measurement accuracy of the DGV-System is {+-}0.5 m/s when operated under ideal conditions. This study can serve as a basis to evaluate the use of DGV for aerodynamic development experiments. (orig.) [German] Im Rahmen der Dissertation wurde ein auf hohe Messgenauigkeit optimiertes DGV-Geraet fuer zeitlich gemittelte Drei-Komponenten-Geschwindigkeitsmessungen entwickelt und gebaut, an Laborstroemungen, an Teststaenden und an Windkanaelen erfolgreich eingesetzt und das Potential der Messtechnik, insbesondere im Hinblick auf Messgenauigkeit, untersucht. Im Fall einer industriellen Brennkammer konnte ein Volumen-Datensatz des Stroemungsfeldes erstellt werden, dessen Umfang bei ca. 400.000 Vektoren lag. Es wurden DGV-Messungen mittels eines flexiblen Endoskops auf Basis eines Faserbuendels durchgefuehrt und damit die Stroemung in einem Flugzeugeinlauf vermessen. Es wurden DGV-Messungen im Nachlauf eines PKW-Modells in einem Windkanal durchgefuehrt. Die Messgenauigkeit des erstellten DGV-Systems betraegt unter Idealbedingungen {+-}0,5 m/s. Durch die Arbeit wurde eine Basis zur Beurteilung des Nutzens der DGV-Technik fuer aerodynamische Entwicklungsarbeiten geschaffen. (orig.)

  2. 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.

  3. 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.

  4. 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.

  5. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

    Science.gov (United States)

    Balabanov, Nikolai B.; Peterson, Kirk A.

    2006-08-01

    Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.

  6. 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.

  7. Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules.

    Science.gov (United States)

    Zarycz, Natalia; Provasi, Patricio F; Pagola, Gabriel I; Ferraro, Marta B; Pelloni, Stefano; Lazzeretti, Paolo

    2016-06-30

    In the presence of a static, nonhomogeneous magnetic field, represented by the axial vector B at the origin of the coordinate system and by the polar vector C=∇×B, assumed to be spatially uniform, the chiral molecules investigated in this paper carry an orbital electronic anapole, described by the polar vector A. The electronic interaction energy of these molecules in nonordered media is a cross term, coupling B and C via a¯, one third of the trace of the anapole magnetizability aαβ tensor, that is, WBC=-a¯B·C. Both A and W(BC) have opposite sign in the two enantiomeric forms, a fact quite remarkable from the conceptual point of view. The magnitude of a¯ predicted in the present computational investigation for five chiral molecules is very small and significantly biased by electron correlation contributions, estimated at the density functional level via three different functionals. © 2016 Wiley Periodicals, Inc. PMID:27010603

  8. 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).

  9. 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).

  10. 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.

  11. Optimal site-centered electronic structure basis set from a displaced-center expansion: Improved results via a priori estimates of saddle points in the density

    Science.gov (United States)

    Alam, Aftab; Johnson, D. D.

    2009-09-01

    Site-centered, electronic-structure methods use an expansion inside nonoverlapping “muffin-tin” (MT) spheres plus an interstitial basis set. As the boundary separating the more spherical from nonspherical density between atoms, the “saddle-point” radii (SPR) in the density provide an optimal spherical region for expanding in spherical harmonics, as used in augmented plane wave, muffin-tin orbital, and multiple-scattering [Korringa, Kohn, and Rostoker (KKR)] methods. These MT-SPR guarantee unique, convex Voronoi polyhedra at each site, in distinction to Bader topological cells. We present a numerically fast, two-center expansion to find SPR a priori from overlapping atomic charge densities, valid also for disordered alloys. We adopt this MT-SPR basis for KKR in the atomic sphere approximation and study (dis)ordered alloys with large differences in atomic size (fcc CoPt and bcc CrW). For this simple and unique improvement, we find formation energies and structural parameters in strikingly better agreement with more exact methods or experiment, and resolve issues with former results.

  12. Accurate ab initio-based adiabatic global potential energy surface for the 22A″ state of NH2 by extrapolation to the complete basis set limit

    Science.gov (United States)

    Li, Y. Q.; Ma, F. C.; Sun, M. T.

    2013-10-01

    A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N(2D) + H2 reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N(^2D)+H_2(X^1Σ _g^+)(ν =0,j=0)rArr NH(a^1Δ )+H(^2S) has been carried out with the method of quasi-classical trajectory on the new potential energy surface. Integral cross sections and thermal rate constants have been calculated, providing perhaps the most reliable estimate of the integral cross sections and the rate constants known thus far for such a reaction.

  13. Beyond simple point sets to the indistinguishable point-set tensorial limits of R-W algebras: multiple G-invariants and the carrier-map-based quantal-basis completeness of uniform NMR spin systems

    International Nuclear Information System (INIS)

    Augmented quasiparticle (QP) mappings, as applied to indistinguishable point sets of (Liouvillian) democratic-recoupled (DR) tensors, provide for a 1:1 invariant labelling of the underlying (disjoint) dual projective map carrier subspaces, where the Liouville pattern basis set is defined via superboson unit-tensor actions on a null space, | )). The co-operative-action Liouville algebras described here imply parallel limitations to Jucys graph recoupling and its related Racah-Wigner (R-W) algebras once DR indistinguishable point tensorial sets are involved, as in non-SR Sn,n>=4 dominant (NMR) spin symmetry. The importance of Sn G-invariants, as labels for disjoint carrier subspaces in such automorphic spin symmetries, arises from their essential role in defining the quantal-completeness of indistinguishable point sets. From the established properties of augmented-QPs as super-bosons (Temme 2002 Int. J. Quantum Chem. 89 429) (i.e., beyond the earlier Hilbert-space-based Louck and Biedenharn boson pattern views), insight into Atiyah and Sutcliffe's (A-S) assertions (Atiyah and Sutcliffe 2002 Proc. R. Soc. A 458 1089) on the limitations of graph recoupling theory to distinct point sets is obtained. This clarifies the wider analytic intractible of automorphic DR spin systems-beyond the Levi-Civita cyclic-commutation (R-W) approach (Levy-Leblond and Levy-Nahas 1965 J. Math. Phys. 6 1372) which holds for a mono-invariant problem. For (rotating-frame) density matrix approaches to [A]n, [A]n(X) and [AX]n(SU(2) x Sn) (dual) NMR systems, the focus is necessarily on the specialized nature of indistinguishable point sets within multiple invariant-theoretic-based, dynamical spin physics. Here, the GI(s) (GI-cardinality) constitute an important part of the dual irrep set, {Dk(U-tilde) x Γ-tilde[λ](v-tilde)(P)}, with combinatorics, as a central facet of invariant theory, playing a crucial role in the concept of 'quantal completeness' and the impact of A-S's assertion on the

  14. Techniques for setting modes of thermal and deformation effect at combined hardening and finishing operations

    Science.gov (United States)

    Rakhimyanov, Kh M.; Rakhimyanov, K. Kh; Rakhimyanov, A. Kh; Kutyshkin, A. V.

    2016-04-01

    This paper considers the issues of setting the modes of thermal and deformation effects in the basic schemes at combined hardening and finishing operations. On the basis of solving the thermal physical problem of material high rate heating, the parameters of a thermohardened layer were determined within the range of the investigated modes. An algorithm for setting the mode parameters of high rate heating responsible for the hardening effect at the combined processing was proposed. The analysis of the mathematical model for forming a surface microrelief at ultrasonic deformation showed that the sizes, the form of fragments and the density of a microrelief were determined by the processing kinematic parameters. An algorithm for setting the rotation speed and feeding at ultrasonic deformation according to microrelief characteristics was developed. The conditions to form a completely regular microrelief on the processed surface that represent the ratio between a single imprint diameter at the ultrasonic deformation and the processing kinematic parameters were determined. The complex of the algorithms suggested for setting the mode parameters of high rate heating and ultrasonic deformation constitutes the techniques for setting the modes of combined hardening and finishing operations.

  15. Molecular basis of the mutagenic and lethal effects of ultraviolet irradiation

    International Nuclear Information System (INIS)

    Using bacteria as a model, the molecular basis of the mutagenic and lethal effects of uv radiation is being studied. Attention is focused on the mechanism of action of uv-1 specific endonucleases in the repair of damaged DNA. The isolation and identification of similar enzymes in human cells are being conducted concurrently

  16. 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.

  17. 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.

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

    OpenAIRE

    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

    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 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 ...

  19. The Euro's Effects on Trade in a Dynamic Setting

    Directory of Open Access Journals (Sweden)

    Sergio de Nardis

    2008-06-01

    Full Text Available This paper provides an update on estimates of the euro effect on trade integration among EMU economies, taking into account the aggregate bilateral exports of 23 OECD countries for the sample period 1988-2004. We consider 13 exporting European countries and 23 importing industrialized countries We utilize the dynamic panel data estimator proposed by Blundell and Bond (1998 and introduce controls for heterogeneity. The results of our dynamic specification of the gravity equation yield an estimate of the short run intra-Eurozone pro-trade effect, following the adoption of the single currency, which is as high as around 4% (17% in the long run. This finding, slightly lower than the results set out in our previous studies, is in line with those of very recent empirical analyses using dynamic specification of the gravity equation. It is also consistent with the already tight trade links characterizing the economies that have adopted the euro.

  20. 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

  1. 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

  2. Formation of organic aerosol in the Paris region during the MEGAPOLI summer campaign: evaluation of the Volatility-Basis-Set approach within the CHIMERE model

    Directory of Open Access Journals (Sweden)

    Q. J. Zhang

    2012-11-01

    Full Text Available Results of the chemistry transport model CHIMERE are compared with the measurements performed during the MEGAPOLI summer campaign in the Greater Paris Region in July, 2009. The Volatility-Basis-Set approach (VBS is implemented into this model, taking into account the volatility of primary organic aerosol (POA and the chemical aging of semi-volatile organic species. Organic aerosol is the main focus and is simulated with three different configurations related to the volatility of POA and the scheme of secondary organic aerosol (SOA formation. In addition, two types of emission inventories are used as model input in order to test the uncertainty related to the emissions. Predictions of basic meteorological parameters and primary and secondary pollutant concentrations are evaluated and four pollution regimes according to the air mass origin are defined. Primary pollutants are generally overestimated, while ozone is consistent with observations. Sulfate is generally overestimated, while ammonium and nitrate levels are well simulated with the refined emission data set. As expected, the simulation with non-volatile POA and a single-step SOA formation mechanism largely overestimates POA and underestimates SOA. Simulation of organic aerosol with the VBS approach taking into account the aging of semi-volatile organic compounds (SVOC shows the best correlation with measurements. All observed high concentration events are reproduced by the model mostly after long range transport, indicating that long range transport of SOA to Paris is well reproduced. Depending on the emission inventory used, simulated POA levels are either reasonable or underestimated, while SOA levels tend to be overestimated. Several uncertainties related to the VBS scheme (POA volatility, SOA yields, the aging parameterization, to emission input data, and to simulated OH levels can be responsible for this behavior. Despite these uncertainties, the implementation of the VBS scheme into

  3. 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.

  4. Strengthening organizational commitment. Understanding the concept as a basis for creating effective workforce retention strategies.

    Science.gov (United States)

    Manion, Jo

    2004-01-01

    One of the most significant challenges facing any health care leader today is that of building commitment among followers. The last decade, with its tumultuous changes in our organizations, left many employees emotionally detached from their workplace. Mistrust, increasing cynicism, escalating financial pressures, and continuing challenges adversely impact our workforce's organizational commitment. The author explores the concept of commitment, which can serve as a basis for developing practical effective retention strategies. PMID:15192998

  5. 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

  6. 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.

  7. 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. PMID:25716164

  8. An Effective Feature Set for ECG Pattern Classification

    Science.gov (United States)

    Ghongade, Rajesh; Ghatol, Ashok

    In this paper, QRS morphological features and the artificial neural network method was used for Electrocardiogram (ECG) pattern classification. Four types of ECG patterns were chosen from the MIT-BIH database to be recognized, including normal sinus rhythm, premature ventricular contraction, atrial premature beat and left bundle branch block beat. Authors propose a set of six ECG morphological features to reduce the feature vector size considerably and make the training process fast in addition to a simple but effective ECG heartbeat extraction scheme. Three types of artificial neural network models, MLP, RBF neural networks and SOFM were separately trained and tested for ECG pattern recognition and the experimental results of the different models have been compared. The MLP network exhibited the best performance and reached an overall test accuracy of 99.65%, and RBF and SOFM network both reached 99.1%. The performance of these classifiers was also evaluated in presence of additive Gaussian noise. MLP network was found to be more robust in this respect.

  9. Effectiveness of MAP Goal Setting on Reading for Middle School

    Science.gov (United States)

    Empirical Education Inc., 2010

    2010-01-01

    Student goal setting and academic planning has been a major focus for PUSD, with the aim of increasing the level of student engagement and student ownership over their learning. Goal setting has been implemented in conjunction with the Northwest Evaluation Association's Measure of Academic Progress (MAP) tests, which provide educators with a tool…

  10. 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

  11. Cellular basis of allograft rejection in vivo. III. Restoration of first-set rejection of heart grafts by T helper cells in irradiated rats

    Energy Technology Data Exchange (ETDEWEB)

    Hall, B.M.; de Saxe, I.; Dorsch, S.E.

    1983-12-01

    An adoptive transfer model was used to examine the subpopulations of lymphocytes required to effect first-set rejection of directly vascularized heart allografts. PVG heart grafts are not rejected in irradiated DA hosts for at least 50 days. The adoptive transfer of 5 X 10(7) syngeneic lymph node cells (LNC) restores rejection to 14.4 +/- 2.4 days (mean +/- SD). Subpopulations of LNC, were separated by an indirect ''panning'' technique using the mouse antirat monoclonal antibodies W3/13, MRC OX8, or W3/25 to deplete the unwanted subsets of cells. Each subpopulation was tested, in a number equivalent to the number present in 5 X 10(7) normal LNC, for its ability to cause the rejection of heart grafts. Whole T cells (W3/13+) or helper/inducer T cells (W3/25+) restored graft rejection to 16.4 +/- 3.8 d and 16.0 +/- 2.4 days, respectively. Neither cytotoxic/suppressor T cells (MRC OX8+) nor B cells (Ig+) restored rejection. Indirect immunoperoxidase stains of the grafts showed that although W3/25+ cells predominated in the rejected tissue, MRC OX8+ cells were also present even in grafts from rats restored with inocula that contained less than 1% MRC OX8+ cells. Examination of lymphoid tissues suggested that the MRC OX8+ cells might be of host origin. By the time the grafts were rejected in irradiated hosts, significant thymic regeneration had occurred and there were large numbers of MRC OX8+ cells present in the thymus, as well as some in lymph nodes and spleen.

  12. Effects of Social Class and Interactive Setting on Maternal Speech.

    Science.gov (United States)

    Hoff-Ginsberg, Erika

    The speech that upper-middle class mothers used with their young children was compared to that used by working class mothers. Mother-child interaction was recorded in four settings: mealtime, dressing, reading, and playing with toys. Also investigated were mothers' child rearing beliefs and goals. Participants included 33 upper-middle class and 30…

  13. 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…

  14. 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

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

    Science.gov (United States)

    Harrison, J D; Streffer, C

    2007-01-01

    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(-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 uncertainties

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

    International Nuclear Information System (INIS)

    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-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 uncertainties

  17. Towards effective analysis of large grain boundary data sets

    Science.gov (United States)

    Glowinski, K.; Morawiec, A.

    2015-04-01

    Grain boundaries affect properties of polycrystals. Novel experimental techniques for three-dimensional orientation mapping give new opportunities for studies of this influence. Large networks of boundaries can be analyzed based on all five ’macroscopic’ boundary parameters. We demonstrate benefits of applying two methods for improving these analyses. The fractions of geometrically special boundaries in ferrite are estimated based on ’approximate’ distances to the nearest special boundaries; by using these parameters, the times needed for processing boundary data sets are shortened. Moreover, grain-boundary distributions for nickel are obtained using kernel density estimation; this approach leads to distribution functions more accurate than those obtained based on partition of the space into bins.

  18. 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

  19. 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)

  20. Natural Treatment and Control Settings for Research on the Effects of Television.

    Science.gov (United States)

    Keeter, Scott; Wilson, Harry

    1986-01-01

    Describes the basic method of using naturally occurring settings for research on media effects. Suggests research questions that could be studied and identifies settings (and media markets) most promising for such research. (PD)

  1. Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules: III. The ground states of N{sub 2}, CO and BF

    Energy Technology Data Exchange (ETDEWEB)

    Kobus, J [Instytut Fizyki, Uniwersytet Mikolaja Kopernika, ul. Grudziadzka 5/7, 87-100 Torun (Poland); Moncrieff, D [School of Computational Science and Information Technology, Florida State University, Tallahassee, FL 32306 (United States); Wilson, S [Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15 Bratislava (Slovakia)

    2007-03-14

    We investigate the accuracy with which the electric dipole polarizability, {alpha}{sub zz}, and the hyperpolarizability, {beta}{sub zzz}, can be calculated by using the algebraic approximation, i.e. finite basis set expansions, and by means of the finite difference method in calculations for the ground states of the 14 electron systems N{sub 2}, CO and BF within the Hartree-Fock model at their respective experimental equilibrium geometries. For a well-chosen grid, the finite difference technique can provide Hartree-Fock energy and dipole moment expectation values approaching machine precision which can be used to assess the accuracy of corresponding calculations carried out within the algebraic approximation. The finite field approximation is used to determine polarizabilities and hyperpolarizabilities from finite difference Hartree-Fock dipole moment expectation values. The results are compared with finite basis set calculations of the corresponding quantities which are carried out analytically using coupled perturbed Hartree-Fock theory. For the N{sub 2} molecule, the Hartree-Fock polarizability is found to be 14.9512 au within the finite basis set approximation and 14.945 au within the finite difference approach. For the CO molecule, the corresponding results are 14.4668 au and 14.4668 au, whilst for the BF molecule the values are 16.6450 au and 16.6450 au, respectively. The Hartree-Fock hyperpolarizability of the CO molecule is found to be 31.4081 au and 31.411 au within the finite basis set and finite difference approximations, respectively. The corresponding hyperpolarizability values for the BF molecule are 63.9687 au and 63.969 au, respectively.

  2. 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…

  3. The Effects of Using Learning Objects in Two Different Settings

    Science.gov (United States)

    Cakiroglu, Unal; Baki, Adnan; Akkan, Yasar

    2012-01-01

    The study compared the effects of Learning Objects (LOs) within different applications; in classroom and in extracurricular activities. So in this study, firstly a Learning Object Repository (LOR) has been designed in parallel with 9th grade school mathematics curriculum. One of the two treatment groups was named as "classroom group" (n = 24) used…

  4. School Composition and Peer Effects in Distinctive Organizational Settings

    Science.gov (United States)

    Marks, Helen M.

    2002-01-01

    This chapter reviews the research on school composition and peer effects from three comparative perspectives--Catholic and public schools, single-sex and coeducational schools, and small and large schools. Most of the research is sociological, focuses on high schools, and draws on national samples. The chapter seeks to discern cumulative trends in…

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. DIMENSIONS AND EFFECTS OF EMOTIONS IN ORGANIZATIONAL SETTINGS

    OpenAIRE

    Andreea ARMEAN

    2014-01-01

    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 al...

  10. Neural basis of music imagery and the effect of musical expertise.

    Science.gov (United States)

    Herholz, Sibylle C; Lappe, Claudia; Knief, Arne; Pantev, Christo

    2008-12-01

    Although the influence of long-term musical training on the processing of heard music has been the subject of many studies, the neural basis of music imagery and the effect of musical expertise remain insufficiently understood. By means of magnetoencephalography (MEG) we compared musicians and nonmusicians in a musical imagery task with familiar melodies. Subjects listened to the beginnings of the melodies, continued them in their imagination and then heard a tone which was either a correct or an incorrect further continuation of the melody. Only in musicians was the imagery of these melodies strong enough to elicit an early preattentive brain response to unexpected incorrect continuations of the imagined melodies; this response, the imagery mismatch negativity (iMMN), peaked approximately 175 ms after tone onset and was right-lateralized. In contrast to previous studies the iMMN was not based on a heard but on a purely imagined memory trace. Our results suggest that in trained musicians imagery and perception rely on similar neuronal correlates, and that the musicians' intense musical training has modified this network to achieve a superior ability for imagery and preattentive processing of music. PMID:19046375

  11. 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

  12. 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.

  13. The Effects of Participative versus Assigned Goal Setting on Intrinsic Motivation.

    Science.gov (United States)

    Chang, Grace Shing-Yung; Lorenzi, Peter

    1983-01-01

    Investigated the effects of participative versus assigned goal setting on intrinsic motivation for interesting and boring tasks. Participative and assigned goal setting had no significantly different effects on performance if the goal was held consistently difficult, but had different effects on intrinsic motivation at different levels of task…

  14. 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.

  15. Setting Events and Challenging Behaviors in the Classroom: Incorporating Contextual Factors into Effective Intervention Plans.

    Science.gov (United States)

    Conroy, Maureen A.; Fox, James J.

    1994-01-01

    This article describes a model that deals with classroom behavior problems by incorporating contextual or setting events with traditional learning theory models. The paper discusses examples of setting events that affect children's aggression, ways to assess the effects of setting events on student behavior, and ways in which teachers can…

  16. 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.

  17. The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set.

    Science.gov (United States)

    Gao, Wei; Feng, Huajie; Xuan, Xiaopeng; Chen, Liuping

    2012-10-01

    An assessment study is presented about energy decomposition analysis (EDA) in combination with DFT including revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. There has been little knowledge about the performance of the EDA + DFT-D3 concerning STOs. In this assessment such an approach was applied to calculate noncovalent interaction energies and their corresponding components. Complexes in S22 set were used to evaluate the performance of EDA in conjunction with four representative types of GGA-functionals of DFT-D3 (BP86-D3, BLYP-D3, PBE-D3 and SSB-D3) with three STO basis sets ranging in complexity from DZP, TZ2P to QZ4P. The results showed that the approach of EDA + BLYP-D3/TZ2P has a better performance not only in terms of calculating noncovalent interaction energy quantitatively but also in analyzing corresponding energy components qualitatively. This approach (EDA + BLYP-D3/TZ2P) was thus applied further to two representative large-system complexes including porphine dimers and fullerene aggregates to gain a better insight into binding characteristics. PMID:22643965

  18. 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.

  19. Effects of deposition rate on the structure and electron density of evaporated BaSi2 films

    Science.gov (United States)

    Hara, Kosuke O.; Trinh, Cham Thi; Arimoto, Keisuke; Yamanaka, Junji; Nakagawa, Kiyokazu; Kurokawa, Yasuyoshi; Suemasu, Takashi; Usami, Noritaka

    2016-07-01

    In order to control the electrical properties of an evaporated BaSi2 film, which is an emerging candidate for the absorber-layer material of earth-abundant thin-film solar cells, we have investigated the effects of deposition rate on the produced phases, microstructure, and carrier density of the thin films grown by thermal evaporation of BaSi2. X-ray diffraction results show that a high substrate temperature is necessary for BaSi2 formation at a high deposition rate, which is discussed from viewpoints of vapor composition and diffusion time. Microstructural characteristics such as grain size of 30-120 nm, oxide particle arrays present around the interface, and partial oxidation at a low substrate temperature are revealed by cross-sectional transmission electron microscopy, X-ray photoelectron spectroscopy, and scanning electron microscopy combined with an energy-dispersive X-ray spectroscopy. With increasing deposition rate, the crystalline quality of BaSi2 is found to improve, as evidenced by a decrease in full-width at half maximum of a [ Si 4 ] 4 - vibration band in Raman spectra. At the same time, electron density, which is determined by Hall measurement, decreases with deposition rate. The variation of electron density is discussed on the basis of microstructural characteristics and BaSi2 formation mechanism. The most probable reason is concluded to be composition deviation from stoichiometry.

  20. Improving Remedial Effectiveness at U.S. Department of Energy through Optimization Review and Performance Basis

    International Nuclear Information System (INIS)

    The U.S. Department of Energy (DOE), Office of Environmental Management (EM) conducted its first Remediation Process Optimization (RPO) review in 2004, following the methodology and guidance issued by the Interstate Technology and Regulatory Council (ITRC). The intent of this paper is to briefly summarize the following: (1) the overall benefits of the review process toward improving remedial effectiveness and efficiency at DOE, (2) the types and objectives of completed reviews, and (3) how RPO facilitates technology transfer and is complementary to performance-based environmental management (PBEM). Contract reform began in 1993, at the U.S. Department of Energy (DOE) as a result of the Government Performance and Results Act, followed by recommendations from oversight groups. The precedence of using management and operating (M and O) contracts at DOE facilities, exempt from open competition by definition, shifted to performance basis. Since 1994, DOE has competed over 70% of its then existing M and O contracts; most now contain specific performance objectives, measures, and targets that focus on results in mission critical areas. In 2001, DOE's Office of Environmental Management (EM) integrated performance-based contracting as a core business process. EM resolved to manage cleanup as a project, encourage innovative contracting strategies, as well as incentives to accelerate risk reduction and cleanup. DOE's efforts to implement performance-based environmental management (PBEM) were further realized by establishing a centralized Office of Acquisitions and the Consolidated Business Center, which support all EM procurements. In 2004, EM began conducting Remediation Process Optimization (RPO) reviews at select field sites, following the methodology published in the 2004 ITRC guidance. To date, EM has completed nine RPO reviews, including: pump and treat system optimization, monitoring program optimization, in situ barrier performance improvement, remedial design review

  1. Plasma experiments with relevance for the actual physical basis of the gun effect

    International Nuclear Information System (INIS)

    Based on the fact that plasma offered many answers to challenging problems of solid state physics we describe in this paper some of the striking similarities that can be observed between the nonlinear behaviour of a plasma diode and that of a Gunn diode. Our proposal is to present experimental arguments that the dynamical behaviour of the complex space charge configuration formed after selforganization in front of the anode, is the genuine cause of oscillations' stimulation in both diodes. As known the theoretical model used at present to explain the negative differential resistance behaviour of a Gunn diode is based on the intervalley transfer mechanism. In this mechanism fast electrons are converted to a slower species by shifting the population of carriers from a light to a heavier-mass valley with the increasing field. On the other hand, it is known from semiconductors that the occurrence of negative differential resistance can be associated with dynamic current instabilities arising during nonequilibrium phase transitions between different conducting states. Based on recent experimental results performed on a plasma subjected to an external constraint, in the form of a local acting electric field, we have revealed a selforganization physical scenario, the possible presence of which in semiconductors can suggest answers to many problems not yet conclusively solved.The selforganization scenario is essentially based on collective effects related to the spatial separation of the regions where the neutral excitation and ionization cross sections suddenly increase. Such phenomena appear in front of the anode where after local acceleration, a gradient of electron kinetic energy is present. Reaching the kinetic energy for which the excitation cross section suddenly increases, the part of electrons that produce excitations lose their momentum forming, after thermalization, a well localized net negative space charge at a certain distance from the anode. This is the

  2. 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.

  3. 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...

  4. Migration and Wage-Setting: Reassessing the Labor Market Effects of Migration

    OpenAIRE

    Brücker, Herbert; Jahn, Elke J.

    2009-01-01

    This paper employs a wage-setting approach to analyze the labor market effects of immigration into Germany. The wage-setting framework relies on the assumption that wages tend to decline with rising unemployment, albeit imperfectly. This enables us to consider labor market rigidities, which are particularly relevant in Germany and other European countries. We find that the elasticity of the wage-setting curve is particularly high for young and well-educated workers. Moreover, we find evidence...

  5. 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

  6. Enhancing Willingness to Communicate: Relative Effects of Visualization and Goal Setting

    Science.gov (United States)

    Munezane, Yoko

    2015-01-01

    This article examines the relative effects of two treatments--goal setting and visualization--on enhancing Willingness to Communicate (WTC) among a group of 373 Japanese university EFL learners. Although longitudinal studies in both EFL and ESL settings have been conducted to examine the developmental aspect of WTC, no solid results of enhancing…

  7. The Effects of Graphic Feedback, Goal-Setting, and Manager Praise on Customer Service Behaviors

    Science.gov (United States)

    Loewy, Shannon; Bailey, Jon

    2007-01-01

    The current study used a multiple baseline design to investigate the effects of graphic feedback, goal setting, and manager praise on customer service behaviors in a large retail setting. Direct observation of customer greeting, eye contact, and smiling was used to collect data. After baseline data were collected feedback graphs were posted twice…

  8. 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…

  9. The Effects of a Goal Setting Intervention on Productivity and Persistence in an Analogue Work Task

    Science.gov (United States)

    Tammemagi, Triona; O'Hora, Denis; Maglieri, Kristen A.

    2013-01-01

    The authors of this study sought to quantify the beneficial effect of goal setting on work performance, and to characterize the persistence or deterioration of goal-directed behavior over time. Twenty-six participants completed a computer-based data entry task. Performance was measured during an initial baseline, a goal setting intervention that…

  10. The Effects of a Goal Setting Intervention on Aerobic Fitness in Middle School Students

    Science.gov (United States)

    McDonald, Samantha M.; Trost, Stewart G.

    2015-01-01

    Purpose: This study evaluated the effects of a goal setting intervention on aerobic fitness (AF) in 6 to 8 grade students. Method: Students at the intervention school received a lesson on SMART goal setting. Students in the comparison school served as a measurement-only group. AF was assessed via the PACER multi-stage shuttle run test pre and post…

  11. Opening School-Based Health Centers in a Rural Setting: Effects on Emergency Department Use

    Science.gov (United States)

    Schwartz, Katherine E.; Monie, Daphne; Scribani, Melissa B.; Krupa, Nicole L.; Jenkins, Paul; Leinhart, August; Kjolhede, Chris L.

    2016-01-01

    Background: Previous studies of urban school-based health centers (SBHCs) have shown that SBHCs decrease emergency department (ED) utilization. This study seeks to evaluate the effect of SBHCs on ED utilization in a rural setting. Methods: This retrospective, controlled, quasi-experimental study used an ED patient data set from the Bassett…

  12. 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…

  13. 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. PMID:27355159

  14. 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.

  15. 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.

  16. Basis Entropy

    OpenAIRE

    Chen, Xing

    2016-01-01

    Projective measurement can increase the entropy of a state $\\rho$, the increased entropy is not only up to the basis of projective measurement, but also has something to do with the properties of the state itself. In this paper we define this increased entropy as basis entropy. And then we discuss the usefulness of this new concept by showing its application in explaining the success probability of Grover's algorithm and the existence of quantum discord. And as shown in the paper, this new co...

  17. Is There a Biological Basis for Treatment of Fibrodysplasia Ossificans Progressiva with Rosiglitazone? Potential Benefits and Undesired Effects

    Directory of Open Access Journals (Sweden)

    Renata Bocciardi

    2010-01-01

    Full Text Available Thiazolidinediones (TZDs, among which Rosiglitazone, are known agonists of the peroxisome-proliferator-activated receptor γ (PPARγ commonly used for treatment of hyperglycemia. A recently published article describing a case report on a patient affected by Fibrodysplasia Ossificans Progressiva (FOP treated with Rosiglitazone has prompted interest for careful analysis of the rational basis of such treatment. This article reviews the effects of PPARγ agonists in relationship with various pathogenic steps that occur during the course of FOP by reviewing the particularly rich literature on the effects of Rosiglitazone, to underscore their relevance to FOP and to consider possible adverse effects.

  18. Effects of Level Quantization and Threshold Clipping of the Signal and Basis Functions of Discrete Fourier Transform

    OpenAIRE

    Gamlet S. Khanyan

    2010-01-01

    The paper studies the influence of signal quantization levels number on accuracy of the results of spectral analysis. The overflow effect (signal threshold clipping due to shortage of the quantizing device bits) is also considered. A formula is derived for transforming a real number to its nearest quantization level. Numerical modeling of the quantized realizations of harmonic signal (pure one and mixed with noise) as well as its Fourier transform’s basis functions is performed to construct c...

  19. 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

  20. 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.

  1. The Effect of the Number of Sets on Power Output for Different Loads

    Directory of Open Access Journals (Sweden)

    Morales-Artacho Antonio J.

    2015-06-01

    Full Text Available There is much debate concerning the optimal load (OL for power training. The purpose of this study was to investigate the effect of the number of sets performed for a given load on mean power output (Pmean. Fourteen physically active men performed 3 sets of 3 bench-press repetitions with 30, 40 and 50 kg. The highest mean power value (Pmax across all loads and Pmean were compared when data were taken from the first set at each absolute load vs. from the best of three sets performed. Pmean increased from the first to the third set (from 5.99 ± 0.81 to 6.16 ± 0.96 W·kg−1, p = 0.017, resulting in a main effect of the set number (p 0.05. Pmax and velocity were significantly affected by the method employed to determine Pmean at each load (p < 0.05. These results show a positive effect of the number of sets per load on Pmean, affecting Pmax, OL and potentially power training prescription.

  2. The Effect of the Number of Sets on Power Output for Different Loads.

    Science.gov (United States)

    Morales-Artacho, Antonio J; Padial, Paulino; García-Ramos, Amador; Feriche, Belén

    2015-06-27

    There is much debate concerning the optimal load (OL) for power training. The purpose of this study was to investigate the effect of the number of sets performed for a given load on mean power output (Pmean). Fourteen physically active men performed 3 sets of 3 bench-press repetitions with 30, 40 and 50 kg. The highest mean power value (Pmax) across all loads and Pmean were compared when data were taken from the first set at each absolute load vs. from the best of three sets performed. Pmean increased from the first to the third set (from 5.99 ± 0.81 to 6.16 ± 0.96 W·kg(-1), p = 0.017), resulting in a main effect of the set number (p 0.05). Pmax and velocity were significantly affected by the method employed to determine Pmean at each load (p < 0.05). These results show a positive effect of the number of sets per load on Pmean, affecting Pmax, OL and potentially power training prescription. PMID:26240658

  3. 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

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

    International Nuclear Information System (INIS)

    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

  5. 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).

  6. 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.

  7. 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.

  8. Testing the effect of defaults on the thermostat settings of OECD employees

    International Nuclear Information System (INIS)

    We describe a randomized controlled experiment in which the default settings on office thermostats in an OECD office building were manipulated during the winter heating season, and employees' chosen thermostat setting observed over a 6-week period. Using difference-in-differences, panel, and censored regression models (to control for maximum allowable thermostat settings), we find that a 1 °C decrease in the default caused a reduction in the chosen setting by 0.38 °C, on average. Sixty-five percent of this effect could be attributed to office occupant behavior (p-value = 0.044). The difference-in-differences models show that small decreases in the default (1°) led to a greater reduction in chosen settings than large decreases (2°). We also find that office occupants who were more apt to adjust their thermostats prior to the intervention were less susceptible to the default. We conclude that this kind of intervention can increase building-level energy efficiency, and discuss potential explanations and broader policy implications of our findings. - Highlights: • We conduct a randomized controlled trial to test if thermostat defaults affect agent behavior. • Two treatments (schedules of default settings) were tested against a control for 6 weeks at OECD. • Small changes in defaults had a greater effect on chosen settings than larger changes in defaults. • Occupants who frequently changed their thermostats in baseline were less affected by defaults. • Thermostat defaults in office environments can be manipulated to increase energy efficiency

  9. Conception of biomachine as basis for development of effective method of preparation of sportsmen of high class

    Directory of Open Access Journals (Sweden)

    Rytsarev V.V.

    2012-01-01

    Full Text Available The results of analytical research of methodological approaches of cognition in modern sporting science are resulted. Conception of biomachine is offered. Conception is developed on the basis of laws of bringing and transformation of energy in the open dynamic systems. Possibilities of the use of conception for the exposure of terms of economical implementation of exercises in the different types of sport are shown. Directions of development of method of preparation of sportsmen of high class are offered. Grounded and developed essence approach in the search of terms of effective implementation of competition exercises in the different types of sport. Interpretation of physical qualities within the framework of essence approach is offered. The method of technical preparation of players is developed on the basis of realization of the found terms of efficiency.

  10. 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...

  11. Learning and Performance Goal Orientations' Influence on the Goal Setting Process: Is there an Interaction Effect?

    OpenAIRE

    Breland IV, Benjamin Tyson

    2001-01-01

    The present study set out to examine the role of learning and performance goal orientation on goal setting and self-efficacy. More specially, the present study attempted to verify the results of the effects of learning goal orientation and to clarify the role of performance goal orientation. In addition, the role of self-efficacy and the possibility of an interaction between learning goal orientation and performance goal orientation were also examined. While the present study did not...

  12. Climate change: effects on the ecological basis for reindeer husbandry in Sweden.

    Science.gov (United States)

    Moen, Jon

    2008-06-01

    This paper examines potential effects of predicted climate changes on the forage conditions during both summer and winter for semidomesticated reindeer in Sweden. Positive effects in summer ranges include higher plant productivity and a longer growing season, while negative effects include increased insect harassment. Forage quality may change in both positive and negative ways. An increase in shrubs and trees in alpine heaths is also likely. A warmer climate means shorter winters, which will have positive effects for the survival of reindeer. However, warmer and wetter weather may also result in increased probabilities of ice-crust formations, which strongly decrease forage availability. A warmer climate with higher forest productivity will also likely reduce lichen availability through competitive interactions. Adaptations to these changes will include maintaining a choice of grazing sites in both summer and winter. However, this capacity may already be severely limited because of other forms of land use. PMID:18686511

  13. 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)

    Nathalie Eckard

    2014-11-01

    Full Text Available Background The inclusion of cost-effectiveness data, as a basis for priority setting rankings, is a distinguishing feature in the formulation of the Swedish national guidelines. Guidelines are generated with the direct intent to influence health policy and support decisions about the efficient allocation of scarce healthcare resources. Certain medical conditions may be given higher priority rankings i.e. given more resources than others, depending on how serious the medical condition is. This study investigated how a decision-making group, the Priority Setting Group (PSG, used cost-effectiveness data in ranking priority setting decisions in the national guidelines for heart diseases. Methods A qualitative case study methodology was used to explore the use of such data in ranking priority setting healthcare decisions. The study addressed availability of cost-effectiveness data, evidence understanding, interpretation difficulties, and the reliance on evidence. We were also interested in the explicit use of data in ranking decisions, especially in situations where economic arguments impacted the reasoning behind the decisions. Results This study showed that cost-effectiveness data was an important and integrated part of the decision-making process. Involvement of a health economist and reliance on the data facilitated the use of cost-effectiveness data. Economic arguments were used both as a fine-tuning instrument and a counterweight for dichotomization. Cost-effectiveness data were used when the overall evidence base was weak and the decision-makers had trouble making decisions due to lack of clinical evidence and in times of uncertainty. Cost-effectiveness data were also used for decisions on the introduction of new expensive medical technologies. Conclusion Cost-effectiveness data matters in decision-making processes and the results of this study could be applicable to other jurisdictions where health economics is implemented in decision

  14. 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.

  15. 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

  16. 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.

  17. 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.)

  18. 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.

  19. 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.

  20. 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.

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

    OpenAIRE

    Joshi H; Parle M

    2006-01-01

    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 defici...

  2. 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...

  3. 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

    2016-06-01

    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. PMID:25861807

  4. 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.

  5. 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.

  6. 集对分析径向基函数神经网络预测模型%Prediction Model of Radial Basis Function Neural Network Based on Set Pair Analysis

    Institute of Scientific and Technical Information of China (English)

    陈晶; 王文圣; 李跃清

    2011-01-01

    将集对分析与径向基函数神经网络结合,提出了集对分析径向基函数神经网络预测模型.模型思路是将研究对象t-1时和t时的影响因子集构造为集对并计算联系度,由联系度的同一度、差异度、对立度及研究对象t-1时的值为输入,研究对象t时的值为输出,构建径向基函数神经网络.以年径流预测为例研究表明,模型结构清晰、步骤明确、预测精度较高,为集对分析应用于水文预测提供了新思路.%The proposed SPA-RBFNN prediction model is a combination of set pair analysis (SPA) and radial basis function neural network (RBFNN). The idea of SPA-RBFNN, firstly sets the impact factors of research object in both t-1 and t period of time as a pair, and calculates the connection degree of the pair, then uses its calculated homology degree, difference degree and antinomy degree, along with the situation of research object in t-1 period of time as model input, the situation of research object in t period of time as model output, finally finishes the model establishment. The case study of annual runoff prediction shows that SPARBFNN prediction model is characterized by explicit structure, easy realization and good prediction ability. The model construction idea provides a new thinking for the application of SPA in solving the hydrological prediction problems.

  7. 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.

  8. [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.

  9. Evaluating the basis of the between-group production effect in recognition.

    Science.gov (United States)

    Taikh, Alexander; Bodner, Glen E

    2016-06-01

    Reading a list of words aloud can improve recognition over silently reading them. This between-groups production effect (PE) cannot be due to relative distinctiveness because each group studies only 1 type of item. We tested 2 other possibilities. By a strategy account, a pure-aloud group might benefit from use of a production-based distinctiveness strategy at test (e.g., "Did I say this word aloud?"). By a strength account, aloud items may simply be more strongly encoded than silent items. To evaluate these accounts, we tested whether a between-group PE occurs when participants experience a salient within-group manipulation of font size, generation, or imagery at study. The answer was yes, except when imagery was the within-group task. This pattern, and aspects of participants' strategy reports, fit well with a strategy account if it is assumed that the imagery task led participants to abandon a production-based strategy. However, many of our findings were also compatible with an evaluated strength account if it is assumed that the imagery task led participants to abandon evaluating memory strength. In conjunction with recent findings, we suggest that multiple processes may contribute to the PE, and the relevant subset in play will differ as a function of study design, study task, and memory test. (PsycINFO Database Record PMID:27244360

  10. Evaluating the Validity of Student Evaluation of Teaching Effectiveness (SET) in India

    Science.gov (United States)

    Mittal, Sanjiv; Gera, Rajat; Batra, Dharminder Kumar

    2015-01-01

    Purpose: There is a debate in literature about the generalizability of the structure and the validity of the measures of Student Evaluation of Teaching Effectiveness (SET). This debate spans the dimensionality and validity of the construct, and the use of the measure for summative and formative purposes of teachers valuation and feedback. The…

  11. Effectiveness of an online computer-tailored physical activity intervention in a real-life setting

    NARCIS (Netherlands)

    H. Spittaels (Heleen); I. Bourdeaudhuij, de (Ilse); J. Brug (Hans); C. Vandelanotte

    2007-01-01

    textabstractThe aim of this study was to evaluate the effectiveness of a computer-tailored physical activity intervention delivered through the Internet in a real-life setting. Healthy adults (n = 526), recruited in six worksites, between 25 and 55 years of age were randomized to one of three condit

  12. 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…

  13. Effect of ultrasound training of physicians working in the prehospital setting

    DEFF Research Database (Denmark)

    Krogh, Charlotte Loumann; Steinmetz, Jacob; Rudolph, Søren Steemann;

    2016-01-01

    BACKGROUND: Advances in technology have made ultrasound (US) devices smaller and portable, hence accessible for prehospital care providers. This study aims to evaluate the effect of a four-hour, hands-on US training course for physicians working in the prehospital setting. The primary outcome...

  14. 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…

  15. 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.

  16. Cost-effectiveness analysis for priority setting in health: penny-wise but pound-foolish.

    NARCIS (Netherlands)

    Baltussen, R.M.P.M.; Brouwer, W.; Niessen, L.

    2005-01-01

    Cost-effectiveness analysis has much conceptual attractiveness in priority setting but is not used to its full potential to assist policy-makers on making choices in health in developed or in developing countries. We call for a shift away from present economic evaluation activities-that tend to prod

  17. Effects of Graphing, Goal Setting, and Conferencing on Reading and Math Achievement

    Science.gov (United States)

    Snyder, Amy T.

    2016-01-01

    Improving foundational academic skills for elementary level students continues to be a challenge for classroom teachers. This study implemented weekly progress monitoring procedures using curriculum-based measurement assessments in conjunction with weekly individual student-teacher graphing and goal-setting conferences to determine the effect the…

  18. The Effect of Goal Setting on Group Performance: A Meta-Analysis

    Science.gov (United States)

    Kleingeld, Ad; van Mierlo, Heleen; Arends, Lidia

    2011-01-01

    Updating and extending the work of O'Leary-Kelly, Martocchio, and Frink (1994), with this meta-analysis on goal setting and group performance we show that specific difficult goals yield considerably higher group performance compared with nonspecific goals (d = 0.80 plus or minus 0.35, k = 23 effect sizes). Moderately difficult and easy goals were…

  19. Effect of Goal Setting on the Strategies Used to Solve a Block Design Task

    Science.gov (United States)

    Rozencwajg, Paulette; Fenouillet, Fabien

    2012-01-01

    In this experiment we studied the effect of goal setting on the strategies used to perform a block design task called SAMUEL. SAMUEL can measure many indicators, which are then combined to determine the strategies used by participants when solving SAMUEL problems. Two experimental groups were created: one group was given an explicit, difficult…

  20. 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…

  1. 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.

  2. 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.

  3. 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.

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

    DEFF Research Database (Denmark)

    Xygalatas, Dimitris

    2012-01-01

    clear when it comes to observed prosocial behaviors. Experimental studies reveal a link between religious priming and prosocial behaviors, and these effects are evident irrespective of the degree of religiosity of the participant. Building on and combining the strengths of previous field designs, I...... 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...... religiosity. Plausible interpretations of such effects are discussed....

  5. 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.

  6. 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 < 0.001 and 0.12 [0.01, 0.23], p = 0.03, respectively). The variables associated with effectiveness of classroom and clinical teachers differ, suggesting context specificity in teaching effectiveness ratings. Context specificity may be explained by differences in the exposure that learners have to teachers in the classroom versus clinical setting-so that raters in the clinical setting may base ratings upon observed behaviours rather than stereotype data. Alternatively, since subjective ratings of teaching effectiveness inevitably incorporate learners' context-specific needs, the attributes that make a teacher effective in one context may not meet the needs of learners in a different context. PMID:26891679

  7. 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.

  8. 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., Jr.; 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.

  9. 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...

  10. 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.

  11. Effect of purified oat ß-glucan on fermentation of set-style yogurt mix

    Science.gov (United States)

    Effect of ß-glucan on the fermentation of set-style yogurt was investigated by incorporating 0, 0.1, 0.2, 0.3, 0.4, and 0.5% of ß-glucan into the yogurt mix. It was found that levels up to 0.3% resulted in yogurts with quality characteristics similar to the control yogurt. Higher levels of ß-gluca...

  12. 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.

  13. Genetic basis of wing morphogenesis in Drosophila: sexual dimorphism and non-allometric effects of shape variation

    Directory of Open Access Journals (Sweden)

    Fanara Juan J

    2011-06-01

    Full Text Available Abstract Background The Drosophila wing represents a particularly appropriate model to investigate the developmental control of phenotypic variation. Previous studies which aimed to identify candidate genes for wing morphology demonstrated that the genetic basis of wing shape variation in D. melanogaster is composed of numerous genetic factors causing small, additive effects. In this study, we analyzed wing shape in males and females from 191 lines of D. melanogaster, homozygous for a single P-element insertion, using geometric morphometrics techniques. The analysis allowed us to identify known and novel candidate genes that may contribute to the expression of wing shape in each sex separately and to compare them to candidate genes affecting wing size which have been identified previously using the same lines. Results Our results indicate that more than 63% of induced mutations affected wing shape in one or both sexes, although only 33% showed significant differences in both males and females. The joint analysis of wing size and shape revealed that only 19% of the P-element insertions caused coincident effects on both components of wing form in one or both sexes. Further morphometrical analyses revealed that the intersection between veins showed the smallest displacements in the proximal region of the wing. Finally, we observed that mutations causing general deformations were more common than expected in both sexes whereas the opposite occurred with those generating local changes. For most of the 94 candidate genes identified, this seems to be the first record relating them with wing shape variation. Conclusions Our results support the idea that the genetic architecture of wing shape is complex with many different genes contributing to the trait in a sexually dimorphic manner. This polygenic basis, which is relatively independent from that of wing size, is composed of genes generally involved in development and/or metabolic functions, especially

  14. Differential effects of inactivation of the orbitofrontal cortex on strategy set-shifting and reversal learning.

    Science.gov (United States)

    Ghods-Sharifi, Sarvin; Haluk, Desirae M; Floresco, Stan B

    2008-05-01

    Different subregions of the rodent prefrontal cortex (PFC) mediate dissociable types of behavioral flexibility. For example, lesions of the medial or orbitofrontal (OFC) regions of the PFC impair extradimensional shifts and reversal learning, respectively, when novel stimuli are used during different phases of the task. In the present study, we assessed the effects of inactivation of the OFC on strategy set-shifting and reversal learning, using a maze based set-shifting task mediated by the medial PFC. Long-Evans rats were trained initially on a visual-cue discrimination to obtain food. On the subsequent day, rats had to shift to using a response strategy (e.g., always turn left). On Day 3 (reversal), rats were required to reverse the direction of their turn (e.g., always turn right). Infusions of the local anesthetic bupivacaine into the OFC did not impair initial visual discrimination learning, nor did it impair performance on the set-shift. In contrast, inactivation of the OFC did impair reversal learning; yet, these rats ceased using the previously acquired response rule as readily as controls. Instead, rats receiving OFC inactivations made a disproportionate number of erroneous arm entries towards the visual-cue, suggested that these animals reverted back to using the original visual-cue based strategy. These findings, in addition to previous data, further support the notion that the OFC and medial PFC play dissociable roles in reversal learning and set-shifting. Furthermore, the lack of effect of OFC inactivations on the set-shift indicates that this type of behavioral flexibility does not require cognitive operations related to reversal learning. PMID:18054257

  15. Examining sensory differences of children with autism in early childhood: Effects of school and home settings

    Directory of Open Access Journals (Sweden)

    Alev Girli

    2016-01-01

    Full Text Available Recently, towards stimuli giving over sensitive or insensitive reactions has been recognized as diagnostic distinctive characteristics in children with autism. One of the purposes of this study is to determine behaviors which behaviors are result of sensitivity, prevalence rate at home or school settings and types of occurrence seen by parents and teachers. Another purpose of this study is to examine parent and teacher views on sensitivity effects at school and home settings. Study group consist 22 children with autism (2-6 ages, 20 mothers, and 8 trainers (4 psychologists and 4 special education teachers who work with those children. In order to collect types of sensitivity and prevalence rate, “Sensory Difference Observation Form” and in order to collect views of parents and teachers, a semi structured form, “Effects of Sensory Differences: Parent and Teacher Views Form” are used. Forms were designed by researcher. It has been determined that the insensitivity of children towards movement, touch as well as auditory, visual and taste-scent stimuli is more common with a higher ratio than sensitivity. It has been observed that these properties have negative effects on their home lives as well as the routines of families and that teachers cope with them more easily in school settings.

  16. Life cycle assessment of genetically modified products as a basis for a comprehensive assessment of possible environmental effects

    International Nuclear Information System (INIS)

    In the preceding project 'Life Cycle Assessment of genetically modified products as a basis for a comprehensive assessment of possible environmental effects' for the first time the risks of deliberate release of genetically modified organisms (GMOs) into the environment have been taken into account in a Life Cycle Assessment (LCA). This was performed by a risk assessment in addition to a quantitative impact assessment. As from a methodological perspective this was not satisfactory, the Federal Environment Agency commissioned the C.A.U. GmbH and the Institute of Applied Ecology Freiburg to further develop the impact assessment methodology for the risks of GMOs. Any further development of the methodology of impact assessment in LCAs has to be performed on the basis of the standard EN/ISO 14042. There are 2 options for taking into account risks of deliberate release of GMOs: 1. allocation of the potential effects resulting from the genetic modification on human beings and the environment to existing categories of the impact assessment and attempt to quantify within those existing methods of characterization; 2. development of a new category, e.g. 'effects of genetically modified crop plants'. In order to asses the possibilities under option 1 various models of characterization within the categories human toxicity, ecotoxicity and land use (appropriation of environmental space) have been analyzed. The risks of GMOs identified and dealt with in the preceding study were allocated to these categories. It seemed to be impossible to integrate the risks in existing models of characterization for human toxicity and ecotoxicity, as these are based on exposure and impact factors. The development of a factor for exposure seems possible for GMOs, however a suitable impact factor is not possible to generate. In addition it was analyzed if in other impact categories which are difficult to quantify any solutions for operationalization exist. This does not seem to be the case. As a

  17. 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…

  18. The effect of different weather data sets and their resolution on climate-based daylight modelling

    DEFF Research Database (Denmark)

    Iversen, A; Svendsen, Svend; Nielsen, Toke Rammer

    2013-01-01

    Climate-based daylight modelling is based on the available weather data, which means that the weather data used as input to the daylight simulations are of great importance. In this paper, the effect on the outcome of the daylight simulations of using one weather data file rather than another for...... the same location was investigated. Furthermore, the effect of using weather data sets with an hourly resolution compared to a one-minute resolution was investigated. The results showed that the lighting dependencies varied by up to 2% depending on the chosen weather data file and indoor illuminance...

  19. Effect of spray dryer settings on the morphology of illite clay granules

    OpenAIRE

    Stunda-Zujeva, A; Stepanova, V.; Bērziņa-Cimdiņa, L.

    2015-01-01

    Spray drying is an effective and common method for powder drying, e.g. clay. The morphology and properties of spray dried granules depend on properties of slurry and operational conditions of spray dryer. The aim of this study was to investigate the effect of spray dryer settings on the morphology of illite clay granules. Laboratory scale spray dryer was used. Operational conditions: inlet temperature 190-220˚C, outlet temperature 70-96˚C, spray dispersion is obtained using two-fluid nozzle w...

  20. 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.

  1. 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

  2. The effectiveness of setting and hardening accelerators for sprayed concrete (rus

    Directory of Open Access Journals (Sweden)

    Barabanshchikov Yu.G.

    2012-12-01

    Full Text Available For evaluating the effectiveness of the admixtures by their physical-mechanical properties a model composition, containing cement, filler and superplasticizer was used. For more detailed research of hydration kinetics of the cement stone with addition of accelerators a calorimetric study of cement pastes was carried out. This study found that alkali-free setting and hardening accelerators for sprayed concrete, based on aluminum compounds, when added in cement paste after 20 minutes after preparation, provide a sharp rise in heat generation and temperature, and significantly accelerate the setting and hardening of cement paste. Effectiveness of the admixtures can be arranged as follows: the most effective is the admixture Centrament Rapid 650, second place – Sigunite L-53, after that – MEYCO SA 167 and Relamiks Torkret. The effect of these admixtures in the presence of superplasticizer Muraplast FK63, that belongs to a group of polycarboxylates, slightly increased. The combined effect of accelerators and plasticizers can be connected with mutual influence on each other, this should be considered in design of the concrete mix.

  3. 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

  4. Weight isn't selling: The insidious effects of weight stigmatization in retail settings.

    Science.gov (United States)

    Ruggs, Enrica N; Hebl, Michelle R; Williams, Amber

    2015-09-01

    In recent years, the literature on the stigma of obesity has grown but there still remains a paucity of research examining specific issues associated with its impact in the workplace. In the current study, we examine 3 such issues related to the influence of weight-based stigmatization in retail settings. First, we highlight research on the impact of obesity in men often is minimized or altogether excluded, and we examine whether weight-based stigmatization influences men in authentic retail settings (Study 1). Across retail contexts, Study 1 reveals that heavy (vs. nonheavy) men do experience significantly more interpersonal (subtle) discrimination. Second, we examine the "why" of weight-based stigmatization and find that weight-related negative stereotypes compound to produce indirect but strong effects of stigmatization in retail settings (Study 2). Third and finally, we examine whether weight-based stigmatization against men and women in retail also influences ratings of associated products and the organizations for which heavy individuals work (also Study 2). Results from Study 2 show that stereotypes work similarly for men and women and that a stigma-by-association effect occurs in which evaluators rate products and organizations associated with heavy (vs. nonheavy) retail personnel more negatively. Finally, we discuss the importance of these findings in gaining a more holistic look at the influence of weight stigmatization in the workplace. PMID:25751751

  5. 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

  6. Effects of response sets on NEO-PI-R scores and their relations to external criteria.

    Science.gov (United States)

    Caldwell-Andrews, A; Baer, R A; Berry, D T

    2000-06-01

    Validity scales indicate the extent to which the results of a self-report inventory are a valid indicator of the test taker's psychological functioning. Validity scales generally are designed to detect the common response sets of positive impression management (underreporting, or faking good), negative impression management (overreporting, or faking bad), and random responding. The revised NEO Personality Inventory (NEO-PI-R; Costa & McCrae, 1992b) is a popular personality assessment tool based on the 5-factor model of personality and is used in a variety of settings. The NEO-PI-R does not include objective validity scales to screen for positive or negative impression management. The purpose of this study was to examine the utility of recently proposed validity scales for detecting these response sets on the NEO-PI-R (Schinka, Kinder, & Kremer, 1997) and to examine the effects of positive and negative impression management on correlations between the NEO-PI-R and external criteria (the Interpersonal Adjective Scale-Revised-B5 [Wiggins & Trapnell, 1997] and the NEO-PI-R Form R). The validity scales discriminated with reasonable accuracy between standard responding and the 2 response sets. Additionally, most correlations between the NEO-PI-R and external criteria were significantly lower when participants were dissimulating than when responding to standard instructions. It appears that response sets of positive and negative impression management may pose a significant threat to the external validity of the NEO-PI-R and that validity scales for their detection might be a useful addition to the inventory. PMID:10900573

  7. 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.

  8. 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 stereotype data. Alternatively, since subjective ratings of teaching effectiveness inevitably incorporate learners' context-specific needs, the attributes that make a teacher effective in one context may not meet the needs of learners in a different context.

  9. The Effect of Distributed Practice in Undergraduate Statistics Homework Sets: A Randomized Trial

    Science.gov (United States)

    Crissinger, Bryan R.

    2015-01-01

    Most homework sets in statistics courses are constructed so that students concentrate or "mass" their practice on a certain topic in one problem set. Distributed practice homework sets include review problems in each set so that practice on a topic is distributed across problem sets. There is a body of research that points to the…

  10. 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…

  11. Effectiveness of three contingency-nonspecific stimuli on bathroom graffiti prevention in a college setting.

    Science.gov (United States)

    Lee, Jin; Chung, Kyong-Mee

    2013-04-01

    An A-B-A design was adopted to test the effectiveness of different types of contingency-nonspecific stimuli in the prevention of bathroom graffiti in a college setting. The three stimuli examined in this study have been frequently used to prevent bathroom graffiti in South Korea and they were: (a) "Please do not write, draw, or mark on these walls;" (b) a mirror; and (c) "Courteous people keep public places clean." No graffiti was observed when the first and second stimuli were presented. In contrast, a notable increase in bathroom graffiti was observed when the third sign was presented. The results suggest that a contingency non-specific stimuli posting intervention can be effective in the prevention of bathroom graffiti only when appropriate stimuli are used. The practical implications, including cost-effectiveness, are discussed. PMID:23833871

  12. Effects of neurofeedback on adult patients with psychiatric disorders in a naturalistic setting.

    Science.gov (United States)

    Cheon, Eun-Jin; Koo, Bon-Hoon; Seo, Wan-Seok; Lee, Jun-Yeob; Choi, Joong-Hyeon; Song, Shin-Ho

    2015-03-01

    Few well-controlled studies have considered neurofeedback treatment in adult psychiatric patients. In this regard, the present study investigates the characteristics and effects of neurofeedback on adult psychiatric patients in a naturalistic setting. A total of 77 adult patients with psychiatric disorders participated in this study. Demographic data and neurofeedback states were retrospectively analyzed, and the effects of neurofeedback were evaluated using clinical global impression (CGI) and subjective self-rating scales. Depressive disorders were the most common psychiatric disorders (19; 24.7 %), followed by anxiety disorders (18; 23.4 %). A total of 69 patients (89.6 %) took medicine, and the average frequency of neurofeedback was 17.39 ± 16.64. Neurofeedback was applied to a total of 39 patients (50.6 %) more than 10 times, and 48 patients (62.3 %) received both β/SMR and α/θ training. The discontinuation rate was 33.8 % (26 patients). There was significant difference between pretreatment and posttreatment CGI scores (anxiety, and inattention (<.001). This is a naturalistic study in a clinical setting, and has several limitations, including the absence of a control group and a heterogenous sample. Despite these limitations, the study demonstrates the potential of neurofeedback as an effective complimentary treatment for adult patients with psychiatric disorders. PMID:25740085

  13. Study of different effectives on wind energy by using mathematical methods and rough set theory

    International Nuclear Information System (INIS)

    open and closed sets are coincide. Because of this special topological structure, the generalization of variable precision rough sets was not directed to use the topological concepts.As a result of the huge development and the big progress in industry there are more requests on the energy sources that reduces air pollution.So the world looked for alternative, renewable, clean and less expensive energy sources. Historically, Ancient Egyptians used wind energy in windmills for grinding grain and pumping water from the river Nile for irrigation. However, the utilization of windmills declined abruptly due to the use of oil fueled diesel engines water pumping. Yet wind turbine technology has now been developed so the cost of electricity generated by wind has decreased substantially due to the reduction in the installed cost of turbines and the greater efficiency in energy production per installed kilowatt, due to improvements in reliability and availability of the plant. The wind energy as well as the solar energy is the best of all kinds of energy that avoid production of air pollution. Brief Contents of the Thesis:The material that comprehended in this Thesis is organized in three subsequent chapters and a list of (82) references in the following way;Chapter 1: In this chapter, we introduce a brief survey about the wind energy concepts and the topological methods for data analysis. In Section 1-1, we present a general introduction. We recall some of wind energy and energy from moving air in Section 1-2. The purpose of In Section 1-3 is to introduce the atmospheric fundamentals. Section 1-4 shows the concepts of modern topological methods for data analysis. Chapter 2: In this chapter we shall survey about concepts of rough set as model to analyze the data and its modification which introduced by the Egyptian topological group. More over, we shall deal with obtaining the effect of air density variation on the wind energy.In section 2-1, we introduce a general introduction

  14. 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.

  15. Empirical investigation of SET seasoning effects in Phase Change Memory arrays

    Science.gov (United States)

    Zambelli, C.; Chimenton, A.; Olivo, P.

    2011-04-01

    In this work we have investigated the seasoning effect in SET state occurring during cycling of multimegabit Phase Change Memory arrays. The impact of the erasing waveform on this phenomenon has been experimentally evaluated. The physical nature of the phenomenon has been discussed in relation to the electro-thermal characteristics of the active material. The study of such phenomenon is also important to comprehend the transition dynamics of the GST material towards its crystalline state and to develop accurate models allowing an estimate of the PCM cells behavior as a function of the operative cycles.

  16. 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).

  17. How much do terrain effects impact the IHFC borehole paleoclimate data set?

    Science.gov (United States)

    Heinle, S.; Gosnold, W.

    2005-12-01

    Comparison of measured T-z profiles in the IHFC borehole-climate database with synthetic T-z profiles generated from the NCDC Climate Division annual data reveals some good agreement and some problems in linking the ground surface temperature (GST) with the surface air temperature (SAT). The change from the long-term annual mean temperature occurred several decades prior to the beginning of the instrumental record. The magnitude of change, warming or cooling, recorded in borehole data is greater than predicted by the meteorological data. Although the ensemble approach to analysis of the borehole data set has been generally accepted, this analysis indicates that the data could be greatly improved by consideration of terrain effects on the ground surface temperature. In this case, terrain effect implies all possible noise signals in the near surface thermal regime, e.g., topography, groundwater, deforestation, and urbanization. This research is supported by NSF ATM-038384

  18. 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.

  19. 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. PMID:27275914

  20. 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.

  1. Dependence of the complete set of spin transfer coefficients on effective interaction in nuclear medium

    International Nuclear Information System (INIS)

    Multistep direct reactions 40Ca(p, p'x) at 392 MeV and 40Ca(p, nx) at 346 MeV are analyzed including up to three-step process. The double differential inclusive cross sections and the complete set of spin transfer coefficients Dij are calculated by the semiclassical distorted wave model and compared with experimental data. We use single particle wave functions in a Woods-Saxon potential incorporating the Wigner transform of a one-body density matrix and also introduce a phenomenological effective mass m* of a nucleon in the target. Analysis of Dij in terms of an effective interaction in nuclear medium is also done. (author)

  2. 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.

  3. 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.

  4. The effectiveness of emergency obstetric referral interventions in developing country settings: a systematic review.

    Directory of Open Access Journals (Sweden)

    Julia Hussein

    Full Text Available BACKGROUND: Pregnancy complications can be unpredictable and many women in developing countries cannot access health facilities where life-saving care is available. This study assesses the effects of referral interventions that enable pregnant women to reach health facilities during an emergency, after the decision to seek care is made. METHODS AND FINDINGS: Selected bibliographic databases were searched with no date or language restrictions. Randomised controlled trials and quasi experimental study designs with a comparison group were included. Outcomes of interest included maternal and neonatal mortality and other intermediate measures such as service utilisation. Two reviewers independently selected, appraised, and extracted articles using predefined fields. Forest plots, tables, and qualitative summaries of study quality, size, and direction of effect were used for analysis. Nineteen studies were included. In South Asian settings, four studies of organisational interventions in communities that generated funds for transport reduced neonatal deaths, with the largest effect seen in India (odds ratio 0·48 95% CI 0·34-0·68. Three quasi experimental studies from sub-Saharan Africa reported reductions in stillbirths with maternity waiting home interventions, with one statistically significant result (OR 0.56 95% CI 0.32-0.96. Effects of interventions on maternal mortality were unclear. Referral interventions usually improved utilisation of health services but the opposite effect was also documented. The effects of multiple interventions in the studies could not be disentangled. Explanatory mechanisms through which the interventions worked could not be ascertained. CONCLUSIONS: Community mobilisation interventions may reduce neonatal mortality but the contribution of referral components cannot be ascertained. The reduction in stillbirth rates resulting from maternity waiting homes needs further study. Referral interventions can have unexpected

  5. Cryptococcal meningitis treatment strategies in resource-limited settings: a cost-effectiveness analysis.

    Directory of Open Access Journals (Sweden)

    Radha Rajasingham

    Full Text Available BACKGROUND: Cryptococcal meningitis (CM is the most common form of meningitis in Africa. World Health Organization guidelines recommend 14-d amphotericin-based induction therapy; however, this is impractical for many resource-limited settings due to cost and intensive monitoring needs. A cost-effectiveness analysis was performed to guide stakeholders with respect to optimal CM treatment within resource limitations. METHODS AND FINDINGS: We conducted a decision analysis to estimate the incremental cost-effectiveness ratio (ICER of six CM induction regimens: fluconazole (800-1,200 mg/d monotherapy, fluconazole + flucytosine (5FC, short-course amphotericin (7-d + fluconazole, 14-d of amphotericin alone, amphotericin + fluconazole, and amphotericin + 5FC. We computed actual 2012 healthcare costs in Uganda for medications, supplies, and personnel, and average laboratory costs for three African countries. A systematic review of cryptococcal treatment trials in resource-limited areas summarized 10-wk survival outcomes. We modeled one-year survival based on South African, Ugandan, and Thai CM outcome data, and survival beyond one-year on Ugandan and Thai data. Quality-adjusted life years (QALYs were determined and used to calculate the cost-effectiveness ratio and ICER. The cost of hospital care ranged from $154 for fluconazole monotherapy to $467 for 14 d of amphotericin + 5FC. Based on 18 studies investigating outcomes for HIV-infected individuals with CM in resource-limited settings, the estimated mean one-year survival was lowest for fluconazole monotherapy, at 40%. The cost-effectiveness ratio ranged from $20 to $44 per QALY. Overall, amphotericin-based regimens had higher costs but better survival. Short-course amphotericin (1 mg/kg/d for 7 d with fluconazole (1,200 mg/d for14 d had the best one-year survival (66% and the most favorable cost-effectiveness ratio, at $20.24/QALY, with an ICER of $15.11 per additional QALY over fluconazole

  6. Seismoelectric effect in a Laboratory setting for Characterizing Geological Cores saturated with either Water or Oil.

    Science.gov (United States)

    Dukhin, A.

    2014-12-01

    Seismoelectric effect belongs to a wide family of Electrokinetic phenomena that arises in heterogeneous systems due to electric charge separation at interfaces. Resulting structure is called an Electric Double Layer (EDL), which is characterized by electric potential drop - Zeta potential. This parameter serves as a major characteristic of liquid-solid interface in liquid dispersion and in porous materials, including geological ones. It varies roughly (in absolute value) from 0 to 100 mV and, therefore, play a major role in the seismoelectric effect, which is proportional to it. Siesmoelectric effect offers opportunity for measuring Zeta potential in geological cores. Phase of the seismoelectric current is pore size dependent, which can be used for characterizing this parameter as well. There are currently hundreds of instruments worldwide that are based on ultrasound for characterizing heterogeneous systems. There are even ISO standards providing guidelines for these characterization techniques, but mostly for concentrated dispersions and emulsions. We are attempting to extend application of these techniques for characterizing geological cores and other porous materials. This talk will present general features of the underlying theory, experimental setup and results for geological cores and several other porous materials. Studying seismoelectric effect in laboratory setting seems to be useful not for characterization purposes only but also for its better understanding on the large scale during seismological tests. This preliminary laboratory experiments reveal factors that affect seismoelectric signal and would allow more adequate interpretation of the seismoelectric signals.

  7. 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.

  8. 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.

  9. Effects of silicon on seed setting rate of rice intersubspecific hybrids.

    Science.gov (United States)

    Li, W-C; Zhang, L; Wang, J; Wang, D; Wang, T-X; Duan, C-X

    2015-01-01

    The present study found semi-sterility in rice intersubspecific hybrids of 'Taichung 65' x 'Guangluai 4' and 'Ludao' x 'Qiuguang'. Embryo sac fertility was evaluated using the overall staining transparent method. The results showed that the embryo sac contained a normal egg cell, normal synergid cells, polar nuclei cells, and antipodal cells, indicating that semi-sterility was caused mainly by pollen semi-sterility. In the pot experiment, the effects of silicon on the seed-setting rate of the two intersubspecific hybrids were examined. The results showed that the rate of anther dehiscence, number of pollen per stigma of Fl plants, potential of pollen grain germination, and fertility of the spikelet were significantly improved by the utilization of silicon fertilizer. PMID:26345976

  10. Off-set Filtering Effect in SOA Based Optical Access Network

    Directory of Open Access Journals (Sweden)

    E. Udvary

    2016-04-01

    Full Text Available In-line and reflective semiconductor optical amplifiers (SOA and RSOA can be effectively utilized as external optical intensity modulators. However the limited modulation bandwidth affects the application possibilities, because next generation access networks desire high transmission speed. Bandwidth enhancement can be achieved by means of optical equalization thanks to the chirping characteristics of semiconductor optical amplifier. The limited modulation transfer function can be combined with the converted phase modulation transfer function. Investigation of optical filter with optimal slope is a crucial challenge in this approach. The presented simulations describe the slope dependence of the modulation band. The model can take into account the different type of realizable optical filters. However there is a trade-off between modulation efficiency and modulation bandwidth due to the extra insertion loss of the set-off optical filter. In the paper theoretical and simulation investigations are presented with the result of improved modulation bandwidth.

  11. 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.

  12. 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.

  13. 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...

  14. 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.

  15. Effects of screens set characteristics on the flow field in a wind tunnel

    Science.gov (United States)

    Santos, A. M.; Souza, D. B.; Costa, F. O.; Farias, M. H.; Massari, P. de L.; Araújo, S.; Zanirath, Y. B.

    2016-07-01

    Wind tunnels have broad range of applications, and although there are common elements among the different types of tunnels, the layout and configuration of each facility will depend on its particular purpose. The flow conditioners section is a common component for all tunnels, and frequently contains flow straighteners and screens [1]. The role of screens is to minimize non uniformities or turbulence level on the flow field. In this work, the development and characteristics of the vertical velocity profile along an atmospheric wind tunnel length were evaluated. By using such data as initial reference, the effects, on the flow, when screens set is inserted on it were analyzed, in order to identify which changes could be done in the wind tunnel configuration to improve the characteristics of the flow field. Such atmospheric wind tunnel is a facility which belongs to the Brazilian National Metrology Institute INMETRO.

  16. 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.

  17. 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.

  18. 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

  19. Effects of set-aside management on birds breeding in lowland Ireland

    OpenAIRE

    Bracken, Fintan; Bolger, Thomas

    2006-01-01

    Farmland birds have suffered a severe decline in recent years throughout Europe including Ireland. Agricultural intensification is believed to be the main cause and this has led to the introduction of agri-environmental schemes, of which set-aside is a part. Bird abundance and diversity were compared between set-aside and adjacent tillage or grassland at 18 locations. The set-aside sites were also assigned to one of four management types: rotational set-aside, non-rotational set-aside, first ...

  20. 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.

  1. 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…

  2. Estimating the effects of a conversion from submerged to aerobic rice: a case study on a district basis

    Science.gov (United States)

    Rienzner, Michele; Facchi, Arianna; Cesari de Maria, Sandra; Chiaradia, Enrico Antonio; Gandolfi, Claudio

    2014-05-01

    Several studies report that the water use efficiency of irrigated rice can greatly improve at the field scale if continuously submerged rice is replaced with aerobic rice. However, the effects of a massive conversion on the groundwater resources of larger domains are much less investigated, even though several authors agree that a consequent drop of the groundwater table may have repercussions on the potential gains. Therefore, a case study was developed in order to assess the effects of replacing all the flooded rice fields (status quo) with aerobic rice (scenario) on both the groundwater level and the irrigation requirements at the scale of an irrigation district. The investigated area is the San Giorgio di Lomellina-East district (Lombardia, Italy). Data available comprise: soil type (sandy soil according to the USDA classification), land cover of the status quo (200 ha of flooded rice, 105 ha of maize and 76 ha of non-irrigated crops), groundwater level measurements by a piezometer within the area, flow rates in the irrigation channels and meteorological data. First, the monthly percolations in the status quo were estimated by considering: i) percolations from flooded rice fields computed as the residual term of the district water balance, ii) percolations from fields with maize and non-irrigated crops obtained by parameterizing and running the model SWAP (boundary conditions given by the average groundwater level of the status quo), iii) percolation from the irrigation channels considering the efficiency of the irrigation network. Then, an autoregressive model with exogenous input was calibrated in order to relate the district percolations and the groundwater levels in the status quo (P-GWL model). Finally, a set of SWAP simulation with increasing groundwater levels was run for each land use (i.e. aerobic rice, maize and non-irrigated crops) so as to find, within the set, the combination percolation-groundwater level which best responds to the P-GWL model. The

  3. 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.

  4. 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. PMID:25642585

  5. 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

  6. 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

  7. Penentuan Basis bagi Graf Roda

    OpenAIRE

    Ulfah Dwiyanti Obed, Nur

    2015-01-01

    Misalkan G=(V,E) suatu graf terhubung dan S adalah suatu himpunan bagian dari V. Himpunan S disebut himpunan penentu (resolving set) pada G jika untuk setiap titik pada G memiliki representasi jarak yang berbeda terhadap S. Himpunan penentu dengan banyak anggota (kardinalitas) minimum disebut himpunan penentu minimum (resolving set minimum) atau basis dari G dan kardinalitas himpunan tersebut menyatakan dimensi metrik (metric dimension) graf G, dinotasikan dengan dim(G). Pada skripsi ini t...

  8. [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.

  9. [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. PMID:25881421

  10. 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…

  11. Setting Goals to Switch between Tasks: Effect of Cue Transparency on Children's Cognitive Flexibility

    Science.gov (United States)

    Chevalier, Nicolas; Blaye, Agnes

    2009-01-01

    Three experiments examined the difficulty of translating cues into verbal representations of task goals by varying the degree of cue transparency (auditory transparent cues, visual transparent cues, visual arbitrary cues) in the Advanced Dimensional Change Card Sort, which requires switching between color- and shape-sorting rules on the basis of…

  12. 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.

  13. Comparison of the antidepressant effects of venlafaxine and dosulepin in a naturalistic setting

    DEFF Research Database (Denmark)

    Bukh, Jens Drachmann; Jørgensen, Martin Balslev; Dam, Henrik;

    2009-01-01

    The relative efficacy of the various classes of antidepressants has not been established. Observational studies in naturalistic settings are important in evaluating treatment outcomes with antidepressants, since controlled clinical trials include only a minority of patients present in clinical...... practice. This study sought to evaluate in a naturalistic setting the treatment outcomes of dosulepin and venlafaxine for patients with depressive episodes. At the university hospital in Copenhagen, Denmark, between 1998 and early 2001, the first-line treatment for psychiatric inpatients with depression...... because of an underpowered design) after replacing dosulepin with venlafaxine as first-line drug for depression in a naturalistic inpatient setting....

  14. 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...

  15. 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.

  16. 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.

  17. Effect of energy levels of diets formulated on total or digestible amino acid basis on broiler performance

    Directory of Open Access Journals (Sweden)

    A Maiorka

    2004-06-01

    Full Text Available This study was conducted to evaluate the performance and carcass and breast yields of broilers fed two different energy levels (3,200 or 2,900 kcal ME/kg and two ways of expressing amino acid requirements (total - TAA or digestible - DAA between 21 and 42 days of age. The results showed that broilers fed the diet containing 3,200 kcal ME/kg had higher weight gain (P=0.015, better feed conversion (P=0.001, and higher abdominal fat deposition (P=0.001 as compared to those fed the diet containing 2,900 kcal ME/kg. Diets formulated on DAA basis promoted higher weight gain (P=0.043, better feed conversion (P=0.010 and better conversion of ME intake into weight gain (P=0.007 as compared to those formulated on TAA basis. The results of this study suggest that formulation based on DAA is necessary if the diets contain protein sources that are not reliable in terms of amino acid digestibility. The response to formulation based on DAA was minimized when birds received the low energy level diet (2,900 kcal ME/kg.

  18. 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.

  19. The effects of two different goal setting processes on students' attitudes towards writing and towards a writing course

    OpenAIRE

    Topuz, Elif

    2004-01-01

    Cataloged from PDF version of article. This study was designed to investigate the effects of two different goal setting procedures on students’ attitudes towards writing in general and towards the English 102 course offered at METU. Three groups of students participated in this study. One group was the control group. The other two groups were experimental groups. One of the experimental groups was assigned goals by their teacher whereas the other set their own goals. To c...

  20. Effect of additives on the compressive strength and setting time of a Portland cement

    Directory of Open Access Journals (Sweden)

    Desirée Freitas Mryczka Machado

    2010-06-01

    Full Text Available Improvements in strength and setting time of Portland cements (PC are needed to enhance their performance as endodontic and load bearing materials. This study sought to enhance the compressive strength and setting time of a PC by adding one of the following additives: 20% and 30% poly-methylmethacrylate (PMMA, 20% and 30% irregular and spherical amalgam alloys, and 10% CaCl2. The control consisted of unreinforced PC specimens. Setting time was determined using a Gillmore apparatus according to standardized methods while compressive strength was measured using a universal testing machine after 21 hours or 60 days of water storage. Data were analyzed by ANOVA, Tukey and Games-Howell tests (α = 5%. All additives significantly decreased both initial and final setting times as compared with the PC-control (p < .05. 30% PMMA and 30% irregular alloy had the lowest values of initial setting time. 30% irregular alloy also produced the lowest values of final setting time while 30% spherical alloy yielded the highest (p < .05. No differences were detected between the compressive strength values of 21 hours and 60 days. While 10% CaCl2, 20% and 30% PMMA produced values significantly lower than the PC-control, 30% spherical alloy significantly improved the compressive strength of the reinforced PC (p < .05. In summary, all additives significantly reduced the setting time and 30% spherical amalgam alloy yielded a significant increase in compressive strength for the tested PC, which might represent an improved composition for PCs to expand their use as endodontic and potentially load bearing materials.

  1. 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.

  2. BASIS RISK FOR RICE

    OpenAIRE

    Lord, Yoshie Saito; Turner, Steven C.

    1998-01-01

    The objective of this paper is to develop a cross hedging model for rice that minimizes basis risk and accounts for the existence of the nonstationary nature of basis. Basis is treated as an endogenous variable and model for basis risk are developed.

  3. Conformational Variations of Both Phosphodiesterase-5 and Inhibitors Provide the Structural Basis for the Physiological Effects of Vardenafil and Sildenafil

    Energy Technology Data Exchange (ETDEWEB)

    Wang, H.; Ye, M; Robinson, H; Fransis, S; Ke, H

    2007-01-01

    Vardenafil has higher affinity to phosphodiesterase-5 (PDE5) than sildenafil and lower administered dosage for the treatment of erectile dysfunction. However, the molecular basis for these differences is puzzling because two drugs have similar chemical structures. Reported here is a crystal structure of the fully active and nonmutated PDE5A1 catalytic domain in complex with vardenafil. The structure shows that the conformation of the H-loop in the PDE5A1-vardenafil complex is different from those of any known structures of the unliganded PDE5 and its complexes with the inhibitors. In addition, the molecular configuration of vardenafil differs from that of sildenafil when bound to PDE5. It is noteworthy that the binding of vardenafil causes loss of the divalent metal ions that have been observed in all the previously published PDE structures. The conformational variation of both PDE5 and the inhibitors provides structural insight into the different potencies of the drugs.

  4. Conformational Variations of Both Phosphodiesterase-5 and Inhibitors Provide the Structural Basis for the Physiological Effects of Verdenafil and Sildenafil

    Energy Technology Data Exchange (ETDEWEB)

    Wang,H.; Ye, M.; Robinson, H.; Francis, S.; Ke, H.

    2008-01-01

    Vardenafil has higher affinity to phosphodiesterase-5 (PDE5) than sildenafil and lower administered dosage for the treatment of erectile dysfunction. However, the molecular basis for these differences is puzzling because two drugs have similar chemical structures. Reported here is a crystal structure of the fully active and nonmutated PDE5A1 catalytic domain in complex with vardenafil. The structure shows that the conformation of the H-loop in the PDE5A1-vardenafil complex is different from those of any known structures of the unliganded PDE5 and its complexes with the inhibitors. In addition, the molecular configuration of vardenafil differs from that of sildenafil when bound to PDE5. It is noteworthy that the binding of vardenafil causes loss of the divalent metal ions that have been observed in all the previously published PDE structures. The conformational variation of both PDE5 and the inhibitors provides structural insight into the different potencies of the drugs.

  5. The Basis of Setting Undergraduate Specialties:Questioning Inherent Logic%高校本科专业设置的依据:内在逻辑的追问

    Institute of Scientific and Technical Information of China (English)

    于慧

    2014-01-01

    s: Setting undergraduate specialties has both education and management attributes ,and the basic functions are personnel training,scientific research,and social service. Under this premise,this paper tries to establish the four-dimensional framework of the inherent logic about setting undergraduate specialties ,which the personnel training as the logical starting point,the carrier of personnel training---logic of knowledge,social application of personnel training---logic of the market,cultivating nature of personnel training---logic of the development, the words power of personnel training---logic of power are forming a structural system of rules. And the modern university undergraduate specialties setting must transcend extreme “one” logic and simple“multiple”mixed logic to organic multiple and balanceable logic.%高校本科专业设置兼具教育属性和管理属性,承担着人才培养、科学研究、社会服务的基本职能。在此前提下,可建立起高校本科专业设置的内在逻辑的四维框架,即以人才培养为逻辑起点,由“人才培养的载体---知识逻辑、人才培养的社会应用---市场逻辑、人才培养的本质回归---人的发展逻辑、人才培养规定性的话语博弈---权力逻辑”共同构成的一个有结构的规则体系。现代大学制度下的高校本科专业设置必须要超越极端的“一元”逻辑和简单的“多元”混合逻辑而走向有机的多元“制衡”逻辑。

  6. 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.

  7. Migration and the Wage-Settings Curve

    DEFF Research Database (Denmark)

    Brücker, Herbert; Jahn, Elke

    Germany on basis of a wage-setting curve. The wage-setting curve relies on the assumption that wages respond to a hange in the unemployment rate, albeit imperfectly. This allows one to derive the wage and employment effects of migration simultaneously in a general equilibrium framework. Using...... administrative micro data we find that the elasticity of the wage-setting curve is particularly high for young workers and workers with an university degree, while it is low for older workers and workers with a vocational degree. The wage and employment effects of migration are moderate: a 1 percent increase in...

  8. 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.

  9. Effects of synchronization between silk receptivity and pollen grain vigor on kernel sets of corn (Zea mays L.)

    Institute of Scientific and Technical Information of China (English)

    WANG Yanzhe; CUI Yanhong; ZHANG Lihua; LI Jincai; LIU Jianfeng; WANG Ronghuan

    2007-01-01

    Kernel sets in corn were affected by silk receptivity,pollen grain vigor,and the synchronization of silking and pollen shedding.Grain yield decrement was often caused by poor kernel set ability under field conditions.This study was conducted with two corn hybrids-Yedan 12 and Yedan 19in both field and laboratory to observe silk receptivity,pollen vigor,synchronization of silking and pollen,and their effects on the kernel sets.The results showed that silk receptivity could be maintained over a relatively longer period of time after silks emerged,but both kernel set percentage and kernel weight decreased as silks aged when pollination occurred.Pollen grains that shed earlier had higher TTC-dehydrogenase activity,higher germination percentage,more rapid pollen tube growth rate,and higher percentage of kernel sets and kernel weight than those that shed later.The effect of delayed silking on kernel set ability was more significant compared with delayed pollen.Synchronization of silking and pollen shedding showed different characters in different hybrids:"partial overlapped" for Yedan 12 and "overlapped" for Yedan 19.

  10. 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…

  11. Effect of Different Pollinator Attractant Crops for Seed Setting and Maximizing Seed Yield of Onion

    Directory of Open Access Journals (Sweden)

    Md. Kalim Uddin

    2015-12-01

    Full Text Available The experiment was conducted at the Spices Research Centre, Shibgonj, Bogra during rabi season, 2010-11and 2011-12 to identify the suitable pollinator attractant crops for increasing the vigilance of pollinators and higher seed settings and thereby increasing seed yield of onion. In 2010-11, the highest seed setting was recorded in onion + fennel (69.88% which was statistically identical to Onion + coriander (67.45 % and Onion + black cumin (64.15 % while the highest seed setting was recorded in Onion + Fennel (73.70 % which was identical to Onion + Dill (70.50% and Onion + Coriander( 72.37% during 2011-12. In 2010-11, the highest seed yield (865.5 kg/ha was obtained from Onion + fennel which was identical to Onion + coriander (838.1 kg/ha but in 2011-12, the highest seed yield (1165.34 kg/ha was recorded from Onion + fennel which was identical to Onion + coriander (1064.59 kg/ha. In both the years, percent seed setting was lowest in Sole onion (55.93 % in 2010-11and 57.73% in 2011-12. Accordingly, the lowest seed yield was also recorded from Sole onion (623.3 kg/ha in 2010-11 and 685.44 kg/ha in 2011-12. Dill and Fennel was the better attractant crop for pollination while coriander acted as intermediate.

  12. 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 ...

  13. Effects of Goal Setting on Dietary and Physical Activity Changes in the Boy Scout Badge Projects

    Science.gov (United States)

    Latif, Hira; Watson, Kathy; Nguyen, Nga; Thompson, Debbe; Baranowski, Janice; Jago, Russell; Cullen, Karen W.; Baranowski, Tom

    2011-01-01

    Background: This study evaluates the relationship of goal setting to low-fat vegetable (LV) and fruit/100% juice (FJ) consumption and physical activity (PA) change. Methods: A total of 473 10- to 14-year-old Boy Scouts from Houston took part in a 9-week intervention. A two-group (LV and FJ or PA) intervention design was used with each group…

  14. 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

  15. Trouble Setting Your Savings Goals? The Moderating Effect of Religious Belief on Goal Pursuit

    OpenAIRE

    Khenfer, Jamel; Kay, Aaron; Roux, Elyette; Tafani, Eric

    2014-01-01

    International audience This research examines if, in the context of savings goals, the usual decrement in motivation that is observed when a goal is set with implementation concreteness, at its early stages, will dissipate when people are reminded of divine control.

  16. The Effectiveness of Cognitive Processing Therapy for PTSD with Refugees in a Community Setting

    Science.gov (United States)

    Schulz, Priscilla M.; Resick, Patricia A.; Huber, L. Christian; Griffin, Michael G.

    2006-01-01

    Opinions vary on the generalizability of empirically supported treatments to diverse populations in naturalistic settings and on the relative merits of delivering treatments through interpreters. The authors present statistical analyses of outcome data from a community mental health program that served foreign-born refugees resettled in the U.S.…

  17. 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.…

  18. The Differential Effects of Forms and Settings of Exposure to Violence on Adolescents' Adjustment

    Science.gov (United States)

    Ho, Man Yee; Cheung, Fanny M.

    2010-01-01

    This study investigated the link between exposure to violence and psychosocial adjustment for 442 Chinese secondary school students in Form 1-3. The students completed an inventory assessing exposure to violence through witnessing and through direct victimization in different settings (community, school, and home). Multiple measures and informants…

  19. Effects of Task Analysis and Self-Monitoring for Children with Autism in Multiple Social Settings

    Science.gov (United States)

    Parker, Daniel; Kamps, Debra

    2011-01-01

    In this study, written task analyses with self-monitoring were used to teach functional skills and verbal interactions to two high-functioning students with autism in social settings with peers. A social script language intervention was included in two of the activities to increase the quantity of verbal interaction between the students and peers.…

  20. 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.

  1. The effect of mechanical ventilator settings during ventilator hyperinflation techniques: a bench-top analysis.

    Science.gov (United States)

    Thomas, P J

    2015-01-01

    Ventilator hyperinflations are used by physiotherapists for the purpose of airway clearance in intensive care. There is limited data to guide the selection of mechanical ventilator modes and settings that may achieve desired flow patterns for ventilator hyperinflation. A mechanical ventilator was connected to two lung simulators and a respiratory mechanics monitor. Peak inspiratory (PIFR) and expiratory flow rates (PEFR) were measured during manipulation of ventilator modes (pressure support ventilation [PSV], volume-controlled synchronised intermittent mandatory ventilation [VC-SIMV] and pressure-controlled synchronised intermittent mandatory ventilation [PC-SIMV]) and ventilator settings (including set tidal volume, positive end-expiratory pressure, inspiratory flow rate, inspiratory pause, pressure support, inspiratory time and/or inflation pressure). Additionally, each trial was conducted with high (0.05 l/cmH2O) and low (0.01 l/cmH2O) compliance settings on the lung simulators. Each trial was dichotomised into success or failure under three categories (attainment of PIFR-PEFR less than or equal to 0.9, PEFR/PIFR greater than 17 l/min, PEFR greater than or equal to 40 l/min). A total of 232 trials were conducted (96 VC-SIMV, 96 PC-SIMV, 40 PSV). A greater proportion of VC-SIMV trials were ceased due to high peak inspiratory pressures (35%). However, VC-SIMV trials were more likely to be successful at meeting all three outcome measures (26 VC-SIMV trials, 7 PC-SIMV trials, 0 PSV trials). It was found that manipulation of settings in VC-SIMV mode appears more successful than PSV and PC-SIMV for ventilator hyperinflations. PMID:25579293

  2. A Review on the Use and Perceived Effects of Mobile Blogs on Learning in Higher Educational Settings

    DEFF Research Database (Denmark)

    Norman, Helmi; Din, Rosseni; Nordin, Norazah;

    2014-01-01

    Mobile technology is affecting the way we learn and teach in higher education. An interesting mobile tool for supporting learning and instruction is by using mobile blogs or “moblogs”. This review focuses on existing studies implementing moblogs for learning purposes in higher educational settings...... in terms of personal and technical factors. These categories are discussed as factors that could promote the use of moblogs for learning in higher education. Directions for future research are also discussed according to these categories as a basis for future work on moblogs for learning....... for moblog usage were identified, namely: (i) moblogs were used for context-sensitive learning; (ii) for collaboration in groups; (iii) as a tool for interaction and communication for learning; (iv) as personal learning diaries; (v) to facilitate learning at students’ own time and pace; (vi) as a tool...

  3. 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.

  4. Statistical analysis of the effective factors on the 28 days compressive strength and setting time of the concrete

    Directory of Open Access Journals (Sweden)

    Bahador Abolpour

    2015-09-01

    Full Text Available In this study, the effects of various factors (weight fraction of the SiO2, Al2O3, Fe2O3, Na2O, K2O, CaO, MgO, Cl, SO3, and the Blaine of the cement particles on the concrete compressive strength and also initial setting time have been investigated. Compressive strength and setting time tests have been carried out based on DIN standards in this study. Interactions of these factors have been obtained by the use of analysis of variance and regression equations of these factors have been obtained to predict the concrete compressive strength and initial setting time. Also, simple and applicable formulas with less than 6% absolute mean error have been developed using the genetic algorithm to predict these parameters. Finally, the effect of each factor has been investigated when other factors are in their low or high level.

  5. The Effects of an Implemental Mind-Set on Attitude Strength

    OpenAIRE

    Henderson, Marlone D.; Liver, Yaël de; Gollwitzer, Peter M.

    2008-01-01

    The authors investigated whether an implemental mind-set fosters stronger attitudes. Participants who made a decision about how to act (vs. those who held off) expressed a more extreme attitude toward an issue unrelated to the decision (Experiment 1). Participants who planned the implementation of a decision (vs. deliberated vs. control) exhibited less ambivalent (Experiment 2) and more accessible (Experiment 3) attitudes toward various objects unrelated to the decision. Moreover, an attitude...

  6. Significant effect of accidental pollinations on the progeny of low setting Prunus interspecific crosses

    OpenAIRE

    Arbeloa Matute, Arancha; Daorden Álvarez, María Elena; García Martín, Elena; Wünsch, Ana; Hormaza Urroz, José Ignacio; Marín Velázquez, Juan Antonio

    2006-01-01

    The incidence of fortuitous pollination on interspecific hybridizations of the plum rootstock Myrobalan with the apricot cultivars 'Moniquí' and 'Moniquí Borde' was assessed in this work. Progeny was originated through hand pollination of emasculated flowers of three Myrobalan clones, without bagging, in 1998 and 1999. Fruit set was low and variable among years (1.8-8.0%), but higher than the level of accidental pollination measured with emasculated and non-pollinated flowers (1.2%). Molecula...

  7. 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.

  8. 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...

  9. 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…

  10. The Effects of Different Standard Setting Methods and the Composition of Borderline Groups: A Study within a Law Curriculum

    Science.gov (United States)

    Dochy, Filip; Kyndt, Eva; Baeten, Marlies; Pottier, Sofie; Veestraeten, Marlies; Leuven, K. U.

    2009-01-01

    The aim of this study was to examine the effect of different standard setting methods on the size and composition of the borderline group, on the discrimination between different types of students and on the types of students passing with one method but failing with another. A total of 107 university students were classified into 4 different types…

  11. The Effect of Teacher Approval and Disapproval of Music Performed in a Rehearsal Setting on Music Preferences

    Science.gov (United States)

    Droe, Kevin L.

    2008-01-01

    The purpose of this study was to investigate the effects of teacher approvals and disapprovals of music performed in a rehearsal setting on the music preferences of middle school students. Students (N = 440) from eight middle school bands participated in the study and were assigned one of four different rehearsal conditions. Teachers rehearsed…

  12. Effect of Frequent Peer-Monitored Testing and Personal Goal Setting on Fitnessgram Scores of Hispanic Middle School Students

    Science.gov (United States)

    Hill, Grant; Downing, Aaron

    2015-01-01

    The purpose of this study was to determine the effects of frequent peer-monitored Fitnessgram testing, with student goal setting, on the PACER and push-up performance of middle school students. Subjects were 176 females and 189 males in 10 physical education classes at a middle school with an 83.7% Hispanic student population. Students were…

  13. The Effects of Task Clarification, Feedback, and Goal Setting on Student Advisors' Office Behaviors and Customer Service

    Science.gov (United States)

    Tittelbach, Danielle; DeAngelis, Maureen; Sturmey, Peter; Alvero, Alicia M.

    2007-01-01

    This study evaluated the effects of feedback, task clarification and goal-setting on office behaviors and customer service of ten undergraduate participants that served as university advisors. A multiple baseline design was implemented across three target behaviors: client greeting, front-desk behaviors, and punctuality. During intervention the…

  14. 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…

  15. 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

  16. 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.

  17. Basis selection in LOBPCG

    Science.gov (United States)

    Hetmaniuk, U.; Lehoucq, R.

    2006-10-01

    The purpose of our paper is to discuss basis selection for Knyazev's locally optimal block preconditioned conjugate gradient (LOBPCG) method. An inappropriate choice of basis can lead to ill-conditioned Gram matrices in the Rayleigh-Ritz analysis that can delay convergence or produce inaccurate eigenpairs. We demonstrate that the choice of basis is not merely related to computing in finite precision arithmetic. We propose a representation that maintains orthogonality of the basis vectors and so has excellent numerical properties.

  18. 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%.

  19. 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...

  20. 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.

  1. 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.

  2. 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.

  3. Effect of continuous post-setting on crystallinity and thermomechanical behaviour of False-Twist Textured Polylactide multifilaments

    OpenAIRE

    Manich Bou, Albert M.; Carilla Auguet, Josep; López Santana, Daniel; Baena, Barbara; Riba Moliner, Marta; Prieto Fuentes, María Remedios; Montero Palacios, Lucila; Cayuela Marín, Diana

    2011-01-01

    Polylactide (PLA) multifilaments, false-twist textured at different temperatures (135, 150 and 165ºC) and draw ratios (1.30, 1.35 and 1.40) have been stabilized by a continuous post setting treatment at 50 m/min and 100ºC using a specially designed chamber. The crystallinity of the original textured filaments and those of the stabilized ones has been measured. The effect of post setting on the thermomechanical behaviour according to the texturing conditions has been studied. The relationship ...

  4. Rapid Syphilis Testing Is Cost-Effective Even in Low-Prevalence Settings: The CISNE-PERU Experience.

    OpenAIRE

    Patricia Mallma; Patricia Garcia; Cesar Carcamo; Sergio Torres-Rueda; Rosanna Peeling; David Mabey; Fern Terris-Prestholt

    2016-01-01

    Studies have addressed cost-effectiveness of syphilis testing of pregnant women in high-prevalence settings. This study compares costs of rapid syphilis testing (RST) with laboratory-based rapid plasma reagin (RPR) tests in low-prevalence settings in Peru. The RST was introduced in a tertiary-level maternity hospital and in the Ventanilla Network of primary health centers, where syphilis prevalence is approximately 1%. The costs per woman tested and treated with RST at the hospital were $2.70...

  5. Statistical analysis of the effective factors on the 28 days compressive strength and setting time of the concrete

    OpenAIRE

    Bahador Abolpour; Mohammad Mehdi Afsahi; Saeed Gharib Hosseini

    2015-01-01

    In this study, the effects of various factors (weight fraction of the SiO2, Al2O3, Fe2O3, Na2O, K2O, CaO, MgO, Cl, SO3, and the Blaine of the cement particles) on the concrete compressive strength and also initial setting time have been investigated. Compressive strength and setting time tests have been carried out based on DIN standards in this study. Interactions of these factors have been obtained by the use of analysis of variance and regression equations of these factors have been obtain...

  6. Statistical analysis of the effective factors on the 28 days compressive strength and setting time of the concrete

    OpenAIRE

    Abolpour, Bahador; Mehdi Afsahi, Mohammad; Hosseini, Saeed Gharib

    2014-01-01

    In this study, the effects of various factors (weight fraction of the SiO2, Al2O3, Fe2O3, Na2O, K2O, CaO, MgO, Cl, SO3, and the Blaine of the cement particles) on the concrete compressive strength and also initial setting time have been investigated. Compressive strength and setting time tests have been carried out based on DIN standards in this study. Interactions of these factors have been obtained by the use of analysis of variance and regression equations of these factors have been obtain...

  7. 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-. PMID:26297981

  8. Multiple nicotine training doses in mice as a basis for differentiating the effects of smoking cessation aids

    Science.gov (United States)

    Cunningham, Colin S.; McMahon, Lance R.

    2013-01-01

    Rationale Receptor mechanisms underlying the behavioral effects of clinically used nicotinic acetylcholine receptor agonists have not been fully established. Objective Drug discrimination was used to compare receptor mechanisms underlying the effects of smoking cessation aids. Methods Separate groups of male C57BL/6J mice discriminated 0.56, 1, or 1.78 mg/kg of nicotine base. Nicotine, varenicline, and cytisine were administered alone, in combination with each other, and in combination with mecamylamine and dihydro-β-erythroidine (DHβE). Midazolam and morphine were tested to examine sensitivity to non-nicotinics. Results The ED50 value of nicotine to produce discriminative stimulus effects systematically increased as training dose increased. Varenicline and cytisine did not fully substitute for nicotine and, as compared with nicotine, their ED50 values varied less systematically as a function of nicotine training dose. Morphine did not substitute for nicotine, whereas midazolam substituted for the low and not the higher training doses of nicotine. As training dose increased, the dose of mecamylamine needed to produce a significant rightward shift in the nicotine dose-effect function also increased. DHβE antagonized nicotine in animals discriminating the smallest dose of nicotine. Varenicline did not antagonize the effects of nicotine, whereas cytisine produced a modest though significant antagonism of nicotine. Conclusions These results suggest that differences in pharmacologic mechanism between nicotine, varenicline, and cytisine include not only differences in efficacy at a common subtype of nicotinic acetylcholine receptor, but also differential affinity and/or efficacy at multiple receptor subtypes. PMID:23494230

  9. 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%.

  10. 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.

  11. Cost-effectiveness of HIV drug resistance testing to inform switching to second line antiretroviral therapy in low income settings

    DEFF Research Database (Denmark)

    Phillips, Andrew; Cambiano, Valentina; Nakagawa, Fumiyo;

    2014-01-01

    BACKGROUND: To guide future need for cheap resistance tests for use in low income settings, we assessed cost-effectiveness of drug resistance testing as part of monitoring of people on first line ART - with switching from first to second line ART being conditional on NNRTI drug resistance mutations...... being identified. METHODS: An individual level simulation model of HIV transmission, progression and the effect of ART which accounts for adherence and resistance development was used to compare outcomes of various potential monitoring strategies in a typical low income setting in sub-Saharan Africa...... outcomes were assessed over 2015-2025 in terms of viral suppression, first line failure, switching to second line regimen, death, HIV incidence, disability-adjusted-life-years averted and costs. Potential future low costs of resistance tests ($30) were used. RESULTS: The most effective strategy, in terms...

  12. 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.

  13. Molecular Basis of the Anti-Cancer Effects of Genistein Isoflavone in LNCaP Prostate Cancer Cells.

    OpenAIRE

    Hartmann J; Zoeller R; Esiobu N; Rathinavelu A; Kumi-Diaka J; Merchant K; Johnson M

    2011-01-01

    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 si...

  14. An analysis of how not to use cost-effectiveness analysis for price-setting

    NARCIS (Netherlands)

    Standaert, B.; Ethgen, O.; Emerson, R.A.; Postma, M.J.

    2013-01-01

    Objectives: Cost-effectiveness Analysis (CEA) and the calculation of the Incremental Cost-Effectiveness Ratio (ICER) together with its comparison with a threshold such as Gross Domestic Product (GDP)/capita, have long been used to assess the value for money of a new intervention compared with a comp

  15. 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.

  16. 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.

  17. The Kepler RR Lyrae SC Data Set: Period Variation and Blazhko Effect

    CERN Document Server

    Stellingwerf, Robert F; Moskalik, Pawel

    2013-01-01

    We study the 1.28 million short cadence {\\it Kepler} data points (Q5-Q14) for RR Lyrae covering 24 cycles of the Blazhko variation, and more than one half of the 4-year modulation of the Blazhko variation. This very rich data set clearly shows variability of the 0.5667 day pulsation period (from 0.5655 to 0.5685 day) with each Blazhko cycle, as well as a variation of the Blazhko period itself (from 39.2 days at amplitude maximum to 38.4 days at amplitude minimum) during the 4 year modulation, as well as a rapid increase in Blazhko period as the new cycle commences.

  18. CLASSIFICATION OF MULTIVARIATE DATA SETS WITHOUT MISSING VALUES USING MEMORY BASED CLASSIFIERS – AN EFFECTIVENESS EVALUATION

    Directory of Open Access Journals (Sweden)

    C. Lakshmi Devasena

    2013-01-01

    Full Text Available Classification is a gradual practice for allocating a given piece of input into any of the known category. Classification is a crucial Machine Learning technique. There are many classification problem occurs in different application areas and need to be solved. Different types are classification algorithms like memorybased, tree-based, rule-based, etc are widely used. This work evaluates the performance of different memory based classifiers for classification of Multivariate data set without having Missing values from UCI machine learning repository using the open source machine learning tool. A comparison of different memory based classifiers used and a practical guideline for selecting the renowned and most suited algorithm for a classification is presented. Apart from that some pragmatic criteria for describing and evaluating the best classifiers are discussed.

  19. Classification of Multivariate Data Sets without Missing Values Using Memory Based Classifiers - An Effectiveness Evaluation

    Directory of Open Access Journals (Sweden)

    C. Lakshmi Devasena

    2013-02-01

    Full Text Available Classification is a gradual practice for allocating a given piece of input into any of the known category.Classification is a crucial Machine Learning technique. There are many classification problem occurs indifferent application areas and need to be solved. Different types are classification algorithms like memorybased,tree-based, rule-based, etc are widely used. This work evaluates the performance of differentmemory based classifiers for classification of Multivariate data set without having Missing values fromUCI machine learning repository using the open source machine learning tool. A comparison of differentmemory based classifiers used and a practical guideline for selecting the renowned and most suitedalgorithm for a classification is presented. Apart from that some pragmatic criteria for describing andevaluating the best classifiers are discussed.

  20. 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.

  1. How to Set up an Effective Food Tax? Comment on "Food Taxes: A New Holy Grail?".

    Science.gov (United States)

    Bonnet, Céline

    2013-09-01

    Whereas public information campaigns have failed to reverse the rising trend in obesity, economists support food taxes as they suggest they can force individuals to change their eating behavior and make the agro-food industry think more about healthy food products. Excise taxes based on the unhealthy nutrient content would be more effective since they impact more on unhealthy food products than VAT (value-added-tax) taxes. Taxes based only on junk food products would avoid perverse effects on healthy nutrient. However, as eating behavior of consumers is complex, a modeling analysis would allow to assess unexpected effects on other unhealthy nutrients or products. PMID:24596873

  2. Performance Requirements to Achieve Cost-Effectiveness of Point-of-Care Tests for Sepsis Among Patients with Febrile Illness in Low-Resource Settings.

    Science.gov (United States)

    Penno, Erin C; Crump, John A; Baird, Sarah J

    2015-10-01

    Bacterial sepsis is an important cause of mortality in low- and middle-income countries, yet distinguishing patients with sepsis from those with other illnesses remains a challenge. Currently, management decisions are based on clinical assessment using algorithms such as Integrated Management of Adolescent and Adult Illness. Efforts to develop and evaluate point-of-care tests (POCTs) for sepsis to guide decisions on the use of antimicrobials are underway. To establish the minimum performance characteristics of such a test, we varied the characteristics of a hypothetical POCT for sepsis required for it to be cost-effective and applied a decision tree model to a population of febrile patients presenting at the district hospital level in a low-resource setting. We used a case fatality probability of 20% for appropriately treated sepsis and of 50% for inappropriately treated sepsis. On the basis of clinical assessment for sepsis with established sensitivity of 0.83 and specificity of 0.62, we found that a POCT for sepsis with a sensitivity of 0.83 and a specificity of 0.94 was cost-effective, resulting in parity in survival but costing $1.14 less per live saved. A POCT with accuracy equivalent to the best malaria rapid diagnostic test was cheaper and more effective than clinical assessment. PMID:26195467

  3. 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.

  4. Programming generalization and maintenance of treatment effects across time and across settings.

    Science.gov (United States)

    Walker, H M; Buckley, N K

    1972-01-01

    Effects of three experimental and one control strategy were investigated in facilitating generalization and maintenance of treatment effects after two months in a token-economy classroom. At the conclusion of treatment, subjects were randomly assigned to one of three maintenance strategies or a control group and returned to their regular classrooms. The maintenance strategies were peer reprogramming, equating stimulus conditions between the experimental and regular classrooms, and teacher training in behavior management techniques. The maintenance strategies were implemented in the regular classroom for a two-month period and then terminated. Results indicated a powerful treatment effect produced by the token economy. Behavior maintenance effects following treatment were also obtained. The mean per cent appropriate behavior for the peer reprogramming and equating stimulus conditions strategies was significantly greater than the mean for the control subjects. The teacher training and control group means were not significantly different. PMID:16795344

  5. Programming generalization and maintenance of treatment effects across time and across settings.

    Science.gov (United States)

    Walker, H M; Buckley, N K

    1972-01-01

    Effects of three experimental and one control strategy were investigated in facilitating generalization and maintenance of treatment effects after two months in a token-economy classroom. At the conclusion of treatment, subjects were randomly assigned to one of three maintenance strategies or a control group and returned to their regular classrooms. The maintenance strategies were peer reprogramming, equating stimulus conditions between the experimental and regular classrooms, and teacher training in behavior management techniques. The maintenance strategies were implemented in the regular classroom for a two-month period and then terminated. Results indicated a powerful treatment effect produced by the token economy. Behavior maintenance effects following treatment were also obtained. The mean per cent appropriate behavior for the peer reprogramming and equating stimulus conditions strategies was significantly greater than the mean for the control subjects. The teacher training and control group means were not significantly different.

  6. Flipping for success: evaluating the effectiveness of a novel teaching approach in a graduate level setting

    OpenAIRE

    Moraros, John; Islam, Adiba; Yu, Stan; Banow, Ryan; Schindelka, Barbara

    2015-01-01

    Background Flipped Classroom is a model that’s quickly gaining recognition as a novel teaching approach among health science curricula. The purpose of this study was four-fold and aimed to compare Flipped Classroom effectiveness ratings with: 1) student socio-demographic characteristics, 2) student final grades, 3) student overall course satisfaction, and 4) course pre-Flipped Classroom effectiveness ratings. Methods The participants in the study consisted of 67 Masters-level graduate student...

  7. Down-regulation of photosynthesis following girdling, but contrasting effects on fruit set and retention, in two sweet cherry cultivars.

    Science.gov (United States)

    Quentin, A G; Close, D C; Hennen, L M H P; Pinkard, E A

    2013-12-01

    Sweet cherry (Prunus avium) trees were manipulated to analyse the contribution of soluble sugars to sink feedback down-regulation of leaf net CO2 assimilation rate (Anet) and fruit set and quality attributes. Total soluble sugar concentration and Anet were measured in the morning on fully expanded leaves of girdled branches in two sweet cherry cultivars, 'Kordia' and 'Sylvia' characterised typically by low and high crop load, respectively. Leaves on girdled trees had higher soluble sugar concentrations and reduced Anet than leaves on non-girdled trees. Moreover, RuBP carboxylation capacity of Rubisco (Vcmax) and triose-phosphate utilisation (TPU) were repressed in the girdled treatments, despite Jmax remaining unchanged; suggesting an impairment of photosynthetic capacity in response to the girdling treatment. Leaf Anet was negatively correlated to soluble sugars, suggesting a sink feedback regulatory control of photosynthesis. Although there were significantly less fruit set and retained in 'Kordia' than 'Sylvia'; girdling had contrasting effects in each cultivar. Girdling significantly increased fruit set and fruitlet retention in 'Sylvia' cultivar, but had no effect in 'Kordia' cultivar. We propose that low inherent sink demand for photoassimilates of 'Kordia' fruit could have contributed to the low fruit retention rate, since both non-girdled and girdled trees exhibited similar retention rate and that increases in foliar carbohydrates was observed above the girdle. In 'Sylvia' cultivar, the carbohydrate status may be a limiting factor for 'Sylvia' fruit, since girdling improved both fruit set and retention, and leaf soluble solids accumulation. PMID:24189522

  8. Pollination system and the effect of inflorescence size on fruit set in the deceptive orchid Cephalanthera falcata.

    Science.gov (United States)

    Suetsugu, Kenji; Naito, Risa S; Fukushima, Shigeki; Kawakita, Atsushi; Kato, Makoto

    2015-07-01

    Larger inflorescences in reward-producing plants can benefit plants by increasing both pollinator attraction and the duration of visits by individual pollinators. However, ultimately, inflorescence size is determined by the balance between the benefits of large inflorescences and the increased cost of geitonogamy. At present, little is known about the relationship between inflorescence size and fecundity in deceptive plants. Given that pollinators are likely to leave inflorescences lacking rewards quickly, it seems unlikely that longer pollinator visits and the risk of geitonogamy would be strong selective pressures in these species, which indicates that pollinator attraction might be the most important factor influencing their inflorescence size. Here we examined the pollination ecology of the deceptive orchid Cephalanthera falcata in order to clarify the effects of inflorescence size on the fruit set of this non-rewarding species. Field observations of the floral visitors showed that C. falcata is pollinated by the andrenid bee Andrena aburana, whilst pollination experiments demonstrated that this orchid species is neither autogamous nor apogamous, but is strongly pollinator dependent. Three consecutive years of field observations revealed that fruit set was positively correlated with the number of flowers per inflorescence. These results provide strong evidence that the nectarless orchid C. falcata benefits from producing larger inflorescences that attract a greater number of innate pollinators. Large inflorescences may have a greater positive effect on fruit set in deceptive plants because a growing number of studies suggest that fruit set in reward-producing plants is usually unaffected by display size. PMID:25801274

  9. 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.

  10. 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. PMID:26235098

  11. Optimising molecular diagnostic capacity for effective control of tuberculosis in high-burden settings.

    Science.gov (United States)

    Sabiiti, W; Mtafya, B; Kuchaka, D; Azam, K; Viegas, S; Mdolo, A; Farmer, E C W; Khonga, M; Evangelopoulos, D; Honeyborne, I; Rachow, A; Heinrich, N; Ntinginya, N E; Bhatt, N; Davies, G R; Jani, I V; McHugh, T D; Kibiki, G; Hoelscher, M; Gillespie, S H

    2016-08-01

    The World Health Organization's 2035 vision is to reduce tuberculosis (TB) associated mortality by 95%. While low-burden, well-equipped industrialised economies can expect to see this goal achieved, it is challenging in the low- and middle-income countries that bear the highest burden of TB. Inadequate diagnosis leads to inappropriate treatment and poor clinical outcomes. The roll-out of the Xpert(®) MTB/RIF assay has demonstrated that molecular diagnostics can produce rapid diagnosis and treatment initiation. Strong molecular services are still limited to regional or national centres. The delay in implementation is due partly to resources, and partly to the suggestion that such techniques are too challenging for widespread implementation. We have successfully implemented a molecular tool for rapid monitoring of patient treatment response to anti-tuberculosis treatment in three high TB burden countries in Africa. We discuss here the challenges facing TB diagnosis and treatment monitoring, and draw from our experience in establishing molecular treatment monitoring platforms to provide practical insights into successful optimisation of molecular diagnostic capacity in resource-constrained, high TB burden settings. We recommend a holistic health system-wide approach for molecular diagnostic capacity development, addressing human resource training, institutional capacity development, streamlined procurement systems, and engagement with the public, policy makers and implementers of TB control programmes. PMID:27393531

  12. 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.

  13. Obstacles and proposed solutions to effective antiretroviral therapy in resource-limited settings.

    Science.gov (United States)

    Bartlett, John A; Hornberger, John; Shewade, Ashwini; Bhor, Menaka; Rajagopalan, Rukmini

    2009-01-01

    More than 3 million people were receiving antiretroviral therapy (ART) at the end of 2007, but this number represents only 31% of people clinically eligible for ART in resource-limited settings. The primary objective of this study is to summarize the key obstacles that impede the goal of universal access prevention, care, and treatment. We performed a systematic literature search to review studies that reported barriers to diagnosis and access to treatment of HIV/AIDS in resource-limited countries. Persons living with HIV/ AIDS commonly face economic, sociocultural, and behavioral obstacles to access treatment and care for HIV. A variety of programs to overcome these barriers have been implemented, including efforts to destigmatize HIV/AIDS, enhance treatment literacy, provide income-generation skills, decentralize HIV services, promote gender equality, and adopt a multisectoral approach to optimize limited resources. An understanding of these obstacles and suggested methods to overcome them must be addressed by global policy makers before universal ART access can be achieved. PMID:19721103

  14. 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.

  15. 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.

  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. The effects of high skilled immigration in a dual labour market with union wage setting and fiscal redistribution

    OpenAIRE

    Bonn, Moritz

    2011-01-01

    We study the effects of high skilled immigration on employment and net income in the receiving economy where the market for low skilled labour is distorted by union wage setting and a redistributive unemployment benefit scheme. Based on the empirical fact that high and low skilled workers are close albeit imperfect substitutes, we show that high skilled immigration can either be beneficial or harmful, both in terms of employment and net income. More precisely, we conclude that a Pareto improv...

  18. Centralization in Decentralization : A case study of centralized goal-settings effect on employee motivation in a multiunit organization

    OpenAIRE

    Eriksson, Sofia; Gustavsson, Karin

    2013-01-01

    With this study we aim to create an understanding about motivational effect of using centralized goal-setting in multiunit organizations. Multiunit organizations are often decentralized in their structure, allowing units and their employees to have control over their day-to-day activities and decisions. At the same time, the organization requires control in order to create uniformity. A way to impose control is by using performance targets for the units and its employees. The employees are us...

  19. Setting quality standards for environmental management policy: How effective is it?

    OpenAIRE

    Dulce D. Elazegui

    2002-01-01

    In the face of continuing environmental degradation in the Philippines brought about by, among other causes, urbanization and industrialization, it is important to ask what has been done in terms of adopting a policy to address such degradation and assess how effective that policy has been in achieving its objective.

  20. 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

  1. Cost-effectiveness analysis for sector-wide priority setting in health

    NARCIS (Netherlands)

    R.C.W. Hutubessy (Raymond)

    2003-01-01

    textabstractCost-effectiveness analysis (CEA) provides one means by which decision-makers may assess and potentially improve the performance of health systems. The process can help to ensure that resources devoted to health systems are achieving the maximum possible benefit in terms of outcomes that

  2. 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…

  3. 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…

  4. 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

  5. The Effects of an Inference-Making Strategy Taught with and without Goal Setting

    Science.gov (United States)

    Reed, Deborah K.; Lynn, Devon

    2016-01-01

    This quasi-experimental study examined the effects of a strategy for making text-dependent inferences--with and without embedded self-regulation skills--on the reading comprehension of 24 middle-grade students with disabilities. Classes were randomly assigned to receive the inference intervention only (IO), inference + individual goal setting…

  6. 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…

  7. Healthy package, healthy product? Effects of packaging design as a function of purchase setting

    NARCIS (Netherlands)

    Rompay, van Thomas J.L.; Deterink, Florien; Fenko, Anna

    2016-01-01

    Inspired by research testifying to the influence of visual packaging appearance and meaning portrayal on food evaluation, here it is argued that effects of packaging design vary depending on purchase context. Realistic packaging variants for a fictitious yoghurt brand varying in health connotation w

  8. 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.

  9. The Effect of Volunteer Health Workers Educational Program on the Basis of BASNEF Model on Promotion of Their Practices about Cutaneous Leishmaniasis

    Directory of Open Access Journals (Sweden)

    Hashem Heshmati

    2014-05-01

    Full Text Available Background: Since, a few study have been done using community education related to cutaneous leishmaniasis (CL prevention, this study was done to assess the effect of educational program basis on BASNEF Model for promoting Volunteer Health Workers (VHWs educational practices about CL prevention. Materials and Methods: In this prospective quasi-experimental study, 60 VHWs who resident in endemic area of CL in Yazd in 2009 were selected through cluster sampling method and randomly divided in two groups (experimental and control group. Data were collected before and 3 months after educational intervention by using reliable and valid questionnaires and analyzed. Results: The mean score of knowledge and BASNEF Model components such as attitude, behavioral intention, enabling factors and practice as well as subjective norms (family, friends, neighbors, local trusted people, local therapist, local mullah, health workers and physician increase significantly (p<0.05 3 months after the intervention program among experimental group comparing to control group. Conclusion: This study was confirmed effectiveness of the training VHWs by using educational program basis on BASNEF model related to CL prevention program.

  10. 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.

  11. The Effect of Realtime Monitoring on Dose Exposure to Staff Within an Interventional Radiology Setting

    International Nuclear Information System (INIS)

    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

  12. The Effects of Union Wage-Settings on Firms' Production Factor Decisions

    OpenAIRE

    Heshmati, Almas; Haouas, Ilham

    2003-01-01

    This study is concerned with the development of a theoretical model and its empirical application to the estimation of the interaction between firms and trade union in determining wages and employment. The focus is on analyzing the effects of unions? demands on the firm?s choice of factors of production. In a two-step process the union and firm determine wages and capital stock, conditional on which the firm decides on production factors of employment, working hours and capital operating time...

  13. Setting boundaries: Environmental and spatial effects on Odonata larvae distribution (Insecta)

    OpenAIRE

    Thiago P. Mendes; Helena S. R. Cabette; Leandro Juen

    2015-01-01

    Environmental characteristics and spatial distances between sites have been used to explain species distribution in the environment, through Neutral (space) and Niche theory (environment) predictions. We evaluated the effects of spatial and environmental factors on Odonata larvae distribution along the Suiá-Missú River Basin, state of Mato Grosso. We tested the hypotheses that (1) the environment is the main factor structuring the community due to its ecophysiological requirements; and (2) th...

  14. Negative Pressure Wound Therapy. Therapy Settings and Biological Effects in Peripheral Wounds

    OpenAIRE

    Borgquist, Ola

    2013-01-01

    Negative pressure wound therapy (NPWT) promotes wound healing through several mechanisms, e.g., altered periwound blood flow, mechanical deformation of the wound edge tissue, and drainage of excess fluid and debris. The general aim of this thesis was to study the impact of different levels of negative pressure, different wound filling materials (foam or gauze), and different ways of applying the negative pressure (continuously, intermittently or variably) on the biological effects of NPWT in ...

  15. Setting boundaries: environmental and spatial effects on Odonata larvae distribution (Insecta).

    Science.gov (United States)

    Mendes, Thiago P; Cabette, Helena S R; Juen, Leandro

    2015-03-01

    Environmental characteristics and spatial distances between sites have been used to explain species distribution in the environment, through Neutral (space) and Niche theory (environment) predictions. We evaluated the effects of spatial and environmental factors on Odonata larvae distribution along the Suiá-Missú River Basin, state of Mato Grosso. We tested the hypotheses that (1) the environment is the main factor structuring the community due to its ecophysiological requirements; and (2) the pattern, if present, is clearer for Zygoptera. Samples were made in 12 sites on the Suiá-Missú River Basin in three seasons (2007/2008), with a total of 1.382 Odonata larvae, comprising 10 families, 51 genera and 100 morphospecies. The Anisoptera were more abundant than Zygoptera, comprising 81% of all specimens. The environment affected Zygoptera (R=0.291; p=0.007) and was the main factor structuring the assembly. Thus, Niche theory was confirmed. The absence of this effect on Anisoptera may be due to the ecophysiological adaptations that enable it to occupy different habitats. Zygoptera larvae are indicators of changes in habitat structure. The effects of environmental variables on larvae ecology emphasize the strong relationship between these organisms and environmental integrity. PMID:25806986

  16. Setting boundaries: Environmental and spatial effects on Odonata larvae distribution (Insecta

    Directory of Open Access Journals (Sweden)

    Thiago P. Mendes

    2015-03-01

    Full Text Available Environmental characteristics and spatial distances between sites have been used to explain species distribution in the environment, through Neutral (space and Niche theory (environment predictions. We evaluated the effects of spatial and environmental factors on Odonata larvae distribution along the Suiá-Missú River Basin, state of Mato Grosso. We tested the hypotheses that (1 the environment is the main factor structuring the community due to its ecophysiological requirements; and (2 the pattern, if present, is clearer for Zygoptera. Samples were made in 12 sites on the Suiá-Missú River Basin in three seasons (2007/2008, with a total of 1.382 Odonata larvae, comprising 10 families, 51 genera and 100 morphospecies. The Anisoptera were more abundant than Zygoptera, comprising 81% of all specimens. The environment affected Zygoptera (R=0.291; p=0.007 and was the main factor structuring the assembly. Thus, Niche theory was confirmed. The absence of this effect on Anisoptera may be due to the ecophysiological adaptations that enable it to occupy different habitats. Zygoptera larvae are indicators of changes in habitat structure. The effects of environmental variables on larvae ecology emphasize the strong relationship between these organisms and environmental integrity.

  17. Setting corporate goals and measuring organizational effectiveness--a practical approach.

    Science.gov (United States)

    Mendelow, A L

    1983-02-01

    Shareholders, customers, suppliers, lenders, the community, government and regulatory agencies and employees--the stakeholders in an organization--are the ones entitled to anticipate the satisfaction of societal demands placed on the organization. Strategic planning has to take these into account in order to be able to plan how the demands can be met. Therefore, the stakeholders as such must be identified and placed in an order of priority. There are those without whom the organization could not exist and those who have a judicial position in relationships to the organization. It then becomes important to establish the criteria by which each will judge the organization's effectiveness. One way is to approach the stakeholder directly. Another is to use a deductive approach based on a literature survey or polling representatives. In practice a combination can be used. If this is done then the crucial effectiveness criteria for each stakeholder group can be identified. It is important, of course, to realize that not only can these criteria change, but also the determinants of stakeholder power can vary. They depend on what resources each group possesses, whether there are alternative stakeholders, what authority and influence is held. In turn the effectiveness will be influenced by the pressures brought to bear on the power of the stakeholder. These can progress from societal pressures to political issues to legislated requirement and, finally, to punitive action. Another way of regarding them is as moving from strategic to emerging to current. An appreciation of this will help environmental scanning.

  18. The effects of acute alcohol on psychomotor, set-shifting, and working memory performance in older men and women.

    Science.gov (United States)

    Hoffman, Lauren A; Sklar, Alfredo L; Nixon, Sara Jo

    2015-05-01

    A limited number of publications have documented the effects of acute alcohol administration among older adults. Among these, only a few have investigated sex differences within this population. The current project examined the behavioral effects of acute low- and moderate-dose alcohol on 62 older (ages 55-70) male and female, healthy, light to moderate drinkers. Participants were randomly assigned to one of three dose conditions: placebo (peak breath alcohol concentration [BrAC] of 0 mg/dL), low (peak BrAC of 40 mg/dL), and moderate (peak BrAC of 65 mg/dL). Tasks assessed psychomotor, set-shifting, and working memory performance. Better set-shifting abilities were observed among women, whereas men demonstrated more efficient working memory, regardless of dose. The moderate-dose group did not significantly differ from the placebo group on any task. However, the low-dose group performed better than the moderate-dose group across measures of set shifting and working memory. Relative to the placebo group, the low-dose group exhibited better working memory, specifically for faces. Interestingly, there were no sex by dose interactions. These data suggest that, at least for our study's task demands, low and moderate doses of alcohol do not significantly hinder psychomotor, set-shifting, or working memory performance among older adults. In fact, low-dose alcohol may facilitate certain cognitive abilities. Furthermore, although sex differences in cognitive abilities were observed, these alcohol doses did not differentially affect men and women. Further investigation is necessary to better characterize the effects of sex and alcohol dose on cognition in older adults.

  19. Effect of thin emitter set-back layer on GaAs delta-doped emitter bipolar junction transistor

    Science.gov (United States)

    Lew, K. L.; Yoon, S. F.

    2005-05-01

    GaAs delta-doped emitter bipolar junction transistors (δ-BJT) with different emitter set-back layer thicknesses of 10to50nm were fabricated to study the emitter set-back layer thickness effect on device dc performance. We found that the current gain decreases following decrease in the emitter set-back layer thickness. A detailed analysis was performed to explain this phenomenon, which is believed to be caused by reduction of the effective barrier height in the δ-BJT. This is due to change in the electric-field distribution in the delta-doped structure caused by the built-in potential of the base-emitter (B-E ) junction. Considering the recombination and barrier height reduction effects, the thickness of the emitter set-back layer should be designed according to the B-E junction depletion width with a tolerance of ±5nm. The dc performance of a δ-BJT designed based on this criteria is compared to that of a Al0.25Ga0.75As /GaAs heterojunction bipolar transistor (HBT). Both devices employed base doping of 2×1019cm-3 and base-to-emitter doping ratio of 40. Large emitter area (AE≈1.6×10-5cm-2) and small emitter area (AE≈1.35×10-6cm-2) device current gains of 40 and 20, respectively, were obtained in both types of transistors passivated by (NH4)2S treatment. The measured current gain of the GaAs δ-BJT is the highest reported for a homojunction device with such high base-to-emitter doping ratio normally used in HBT devices.

  20. The effects of token reinforcement on the behavior of delinquents in cottage settings.

    Science.gov (United States)

    Hobbs, T R; Holt, M

    1976-01-01

    A token economy designed to modify the behavior of 125 adolescent males committed to a state correctional institution was implemented in the boys' cottages, focusing on social behavior (peer interaction), rule following, and task completion. The program was sequentially introduced in a multiple-baseline design in three independent cottages; a fourth group served as a comparison cottage. Appropriate behavior increased when the token program was introduced in each cottage. Data were collected for 14 months. Thus, the long-term effects of initial behavior change were assessed.

  1. The effect of cushioning insoles on back and lower extremity pain in an industrial setting.

    Science.gov (United States)

    Jefferson, John R

    2013-10-01

    The purpose of this study was to examine the relationship between low back pain and lower extremity pain in a group of factory workers and determine the effect of cushioning insoles on low back pain and lower extremity pain. Data were gathered via questionnaire from 306 employees of an aircraft engine assembly factory. A subset of 40 workers who had reported significant levels of back or lower extremity pain were sampled for four consecutive 12-hour shifts wearing their normal footwear and then a week later for four consecutive shifts wearing cushioning insoles. High levels of low back pain and lower extremity pain were reported by workers on the plant floor, but low back pain was poorly correlated to lower extremity pain (r = 0.371). The effect of insoles on the subset of 40 workers was to lower low back pain by 38%, foot pain by 37%, and knee pain by 38% (p < .001). The reduction in low back pain, however, was not correlated to the reduction in lower extremity pain; workers reporting a decrease in low back pain differed from those reporting less lower extremity pain.

  2. Little research on effective tools to improve patient safety in the dental setting.

    Science.gov (United States)

    Hurst, Dominic

    2016-06-01

    Data sourcesMedline via OVID, Embase via OVID, HMIC via OVID, CINAHL via EBSCO and Web of Science.Study selectionDescriptive, observational and experimental studies that used or described the development of patient safety interventions relating to dental care. Outcomes of interest were: patient safety, harm prevention, risk minimisation, patient satisfaction and patient acceptability, professional acceptability, efficacy, cost-effectiveness and efficiency.Data extraction and synthesisAll titles and abstracts were screened by at least two authors. The eligible studies were data extracted by two authors, with disagreements resolved by a third reviewer if necessary. A narrative approach was taken and quality assessed using CASP tools.ResultsNine studies were identified. Four described the use of checklists, three the use of reporting systems, one the use of electronic reminders and one the use of trigger tools. The risk of bias in the studies was high.ConclusionsThe available literature on patient safety is in its infancy. Surgical checklists may be effective in reducing surgical errors. PMID:27339232

  3. Effects of electrode settings on chlorine generation efficiency of electrolyzing seawater

    Directory of Open Access Journals (Sweden)

    Guoo-Shyng Wang Hsu

    2015-12-01

    Full Text Available Electrolyzed water has significant disinfection effects, can comply with food safety regulations, and is environmental friendly. We investigated the effects of immersion depth of electrodes, stirring, electrode size, and electrode gap on the properties and chlorine generation efficiency of electrolyzing seawater and its storage stability. Results indicated that temperature and oxidation-reduction potential (ORP of the seawater increased gradually, whereas electrical conductivity decreased steadily in electrolysis. During the electrolysis process, pH values and electric currents also decreased slightly within small ranges. Additional stirring or immersing the electrodes deep under the seawater significantly increased current density without affecting its electric efficiency and current efficiency. Decreasing electrode size or increasing electrode gap decreased chlorine production and electric current of the process without affecting its electric efficiency and current efficiency. Less than 35% of chlorine in the electrolyzed seawater was lost in a 3-week storage period. The decrement trend leveled off after the 1st week of storage. The electrolyzing system is a convenient and economical method for producing high-chlorine seawater, which will have high potential applications in agriculture, aquaculture, or food processing.

  4. Tree sets

    OpenAIRE

    Diestel, Reinhard

    2015-01-01

    We study an abstract notion of tree structure which generalizes tree-decompositions of graphs and matroids. Unlike tree-decompositions, which are too closely linked to graph-theoretical trees, these `tree sets' can provide a suitable formalization of tree structure also for infinite graphs, matroids, or set partitions, as well as for other discrete structures, such as order trees. In this first of two papers we introduce tree sets, establish their relation to graph and order trees, and show h...

  5. Effects of 3,4-methylenedioxymethamphetamine on socioemotional feelings, authenticity, and autobiographical disclosure in healthy volunteers in a controlled setting.

    Science.gov (United States)

    Baggott, Matthew J; Coyle, Jeremy R; Siegrist, Jennifer D; Garrison, Kathleen J; Galloway, Gantt P; Mendelson, John E

    2016-04-01

    The drug 3,4-methylenedioxymethamphetamine (MDMA, "ecstasy", "molly") is a widely used illicit drug and experimental adjunct to psychotherapy. MDMA has unusual, poorly understood socioemotional effects, including feelings of interpersonal closeness and sociability. To better understand these effects, we conducted a small (n=12) within-subjects double-blind placebo controlled study of the effects of 1.5 mg/kg oral MDMA on social emotions and autobiographical disclosure in a controlled setting. MDMA displayed both sedative- and stimulant-like effects, including increased self-report anxiety. At the same time, MDMA positively altered evaluation of the self (i.e. increasing feelings of authenticity) while decreasing concerns about negative evaluation by others (i.e. decreasing social anxiety). Consistent with these feelings, MDMA increased how comfortable participants felt describing emotional memories. Overall, MDMA produced a prosocial syndrome that seemed to facilitate emotional disclosure and that appears consistent with the suggestion that it represents a novel pharmacological class.

  6. Examining the effects of adult and peer mediated goal setting and feedback interventions for writing: Two studies.

    Science.gov (United States)

    Alitto, Julianna; Malecki, Christine K; Coyle, Samantha; Santuzzi, Alecia

    2016-06-01

    The current study investigated the effects of goal setting and performance feedback on Curriculum Based Measurement in Written Expression (CBM-WE). This two-study investigation examined the utility of the intervention using two different delivery mechanisms. In Study 1, fourth grade students (n=114) were provided both with (a) feedback from their teachers regarding their performance on CBM-WE probes and (b) new weekly goals or no feedback and goals, once a week for a ten-week intervention period. Study 2 examined the effects of this intervention with a sample of fifth grade students (n=106) when feedback and individual goals were provided by peers within their classrooms twice weekly over the course of eight weeks compared to a practice only control condition. Results in both studies indicated that students receiving the goal setting and feedback intervention performed significantly higher on production-dependent writing indices post-intervention than control groups (ES=.12-.28). Implications regarding the usefulness of goal setting and feedback utilizing CBM procedures are discussed. PMID:27268571

  7. Rapid Syphilis Testing Is Cost-Effective Even in Low-Prevalence Settings: The CISNE-PERU Experience.

    Science.gov (United States)

    Mallma, Patricia; Garcia, Patricia; Carcamo, Cesar; Torres-Rueda, Sergio; Peeling, Rosanna; Mabey, David; Terris-Prestholt, Fern

    2016-01-01

    Studies have addressed cost-effectiveness of syphilis testing of pregnant women in high-prevalence settings. This study compares costs of rapid syphilis testing (RST) with laboratory-based rapid plasma reagin (RPR) tests in low-prevalence settings in Peru. The RST was introduced in a tertiary-level maternity hospital and in the Ventanilla Network of primary health centers, where syphilis prevalence is approximately 1%. The costs per woman tested and treated with RST at the hospital were $2.70 and $369 respectively compared with $3.60 and $740 for RPR. For the Ventanilla Network the costs per woman tested and treated with RST were $3.19 and $295 respectively compared with $5.55 and $1454 for RPR. The cost per DALY averted using RST was $46 vs. $109 for RPR. RST showed lower costs compared to the WHO standard costs per DALY ($64). Findings suggest syphilis screening with RST is cost-effective in low-prevalence settings.

  8. Examining the effects of adult and peer mediated goal setting and feedback interventions for writing: Two studies.

    Science.gov (United States)

    Alitto, Julianna; Malecki, Christine K; Coyle, Samantha; Santuzzi, Alecia

    2016-06-01

    The current study investigated the effects of goal setting and performance feedback on Curriculum Based Measurement in Written Expression (CBM-WE). This two-study investigation examined the utility of the intervention using two different delivery mechanisms. In Study 1, fourth grade students (n=114) were provided both with (a) feedback from their teachers regarding their performance on CBM-WE probes and (b) new weekly goals or no feedback and goals, once a week for a ten-week intervention period. Study 2 examined the effects of this intervention with a sample of fifth grade students (n=106) when feedback and individual goals were provided by peers within their classrooms twice weekly over the course of eight weeks compared to a practice only control condition. Results in both studies indicated that students receiving the goal setting and feedback intervention performed significantly higher on production-dependent writing indices post-intervention than control groups (ES=.12-.28). Implications regarding the usefulness of goal setting and feedback utilizing CBM procedures are discussed.

  9. Rapid Syphilis Testing Is Cost-Effective Even in Low-Prevalence Settings: The CISNE-PERU Experience.

    Science.gov (United States)

    Mallma, Patricia; Garcia, Patricia; Carcamo, Cesar; Torres-Rueda, Sergio; Peeling, Rosanna; Mabey, David; Terris-Prestholt, Fern

    2016-01-01

    Studies have addressed cost-effectiveness of syphilis testing of pregnant women in high-prevalence settings. This study compares costs of rapid syphilis testing (RST) with laboratory-based rapid plasma reagin (RPR) tests in low-prevalence settings in Peru. The RST was introduced in a tertiary-level maternity hospital and in the Ventanilla Network of primary health centers, where syphilis prevalence is approximately 1%. The costs per woman tested and treated with RST at the hospital were $2.70 and $369 respectively compared with $3.60 and $740 for RPR. For the Ventanilla Network the costs per woman tested and treated with RST were $3.19 and $295 respectively compared with $5.55 and $1454 for RPR. The cost per DALY averted using RST was $46 vs. $109 for RPR. RST showed lower costs compared to the WHO standard costs per DALY ($64). Findings suggest syphilis screening with RST is cost-effective in low-prevalence settings. PMID:26949941

  10. Rapid Syphilis Testing Is Cost-Effective Even in Low-Prevalence Settings: The CISNE-PERU Experience.

    Directory of Open Access Journals (Sweden)

    Patricia Mallma

    Full Text Available Studies have addressed cost-effectiveness of syphilis testing of pregnant women in high-prevalence settings. This study compares costs of rapid syphilis testing (RST with laboratory-based rapid plasma reagin (RPR tests in low-prevalence settings in Peru. The RST was introduced in a tertiary-level maternity hospital and in the Ventanilla Network of primary health centers, where syphilis prevalence is approximately 1%. The costs per woman tested and treated with RST at the hospital were $2.70 and $369 respectively compared with $3.60 and $740 for RPR. For the Ventanilla Network the costs per woman tested and treated with RST were $3.19 and $295 respectively compared with $5.55 and $1454 for RPR. The cost per DALY averted using RST was $46 vs. $109 for RPR. RST showed lower costs compared to the WHO standard costs per DALY ($64. Findings suggest syphilis screening with RST is cost-effective in low-prevalence settings.

  11. 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

    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. INTERPRETATION......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...

  12. Effect of sodium silicate modification on selected properties of loose self-setting sands

    Directory of Open Access Journals (Sweden)

    D.Drożyński

    2010-10-01

    Full Text Available The paper presents the results of the tensile tests Rmu carried out on sands with sodium silicate, modified with SiO2, Al2O3 and ZnO in the form of aqueous colloidal solution or powder.It has been proved that the improvement of sand properties depends on:modifier type, chemical reaction of the modifier (acid-base reaction,method by which the modifier is introduced to binder,modifier content. It has been observed that among the tested modifiers, SiO2 and Al2O3 have stronger effect on the sand strength improvement than ZnO. Great degree of Rmu improvement has been obtained by introducing to the binder either SiO2 (Rmu improved by 30% or Al2O3 (Rmu improved by 50%, both in the form of powders.

  13. Effect of clinical specialist physiotherapists in orthopaedic diagnostic setting - A systematic review

    DEFF Research Database (Denmark)

    Trøstrup, Jeanette; Mikkelsen, Lone Ramer; Juhl, Carsten

    2016-01-01

    Trøstrup J1, Mikkelsen LR1, Juhl CB2 1 Center for Planlagt Kirurgi, Regionshospitalet Silkeborg 2 Forskningsenheden for Muskuloskeletal Funktion og Fysioterapi (FoF), Institut for idræt og biomekanik, Syddansk Universitet Aim: To evaluate the effectiveness of clinical assessment of patients...... with musculoskeletal complaint performed by Clinical Specialist Physiotherapists (CSP) compared to Orthopaedic Surgeons (OS) on diagnostic agreement, economic cost and patient satisfaction. Methods: A systematic review was performed by searching in MEDLINE, Cochrane Central Register of Controlled Trials (CENTRAL......), EMBASE, CINAHL, PEDro and reference lists of included studies and previously published systematic reviews. Studies evaluating 1) adults (18+) with a musculoskeletal complaint referred to orthopaedic outpatient assessment and 2) patient assessment performed by CSP were included. Studies conducted...

  14. Tuned In Emotion Regulation Program Using Music Listening: Effectiveness for Adolescents in Educational Settings.

    Science.gov (United States)

    Dingle, Genevieve A; Hodges, Joseph; Kunde, Ashleigh

    2016-01-01

    This paper presents an effectiveness study of Tuned In, a novel emotion regulation intervention that uses participant selected music to evoke emotions in session and teaches participants emotional awareness and regulation skills. The group program content is informed by a two dimensional model of emotion (arousal, valence), along with music psychology theories about how music evokes emotional responses. The program has been evaluated in two samples of adolescents: 41 "at risk" adolescents (76% males; M age = 14.8 years) attending an educational re-engagement program and 216 students (100% females; M age = 13.6 years) attending a mainstream secondary school. Results showed significant pre- to post-program improvements in measures of emotion awareness, identification, and regulation (p emotion regulation intervention for adolescents, and these findings extend an earlier study with young adults. Tuned In is a-theoretical in regard to psychotherapeutic approach and could be integrated with other program components as required. PMID:27375537

  15. Tuned In Emotion Regulation Program Using Music Listening: Effectiveness for Adolescents in Educational Settings.

    Science.gov (United States)

    Dingle, Genevieve A; Hodges, Joseph; Kunde, Ashleigh

    2016-01-01

    This paper presents an effectiveness study of Tuned In, a novel emotion regulation intervention that uses participant selected music to evoke emotions in session and teaches participants emotional awareness and regulation skills. The group program content is informed by a two dimensional model of emotion (arousal, valence), along with music psychology theories about how music evokes emotional responses. The program has been evaluated in two samples of adolescents: 41 "at risk" adolescents (76% males; M age = 14.8 years) attending an educational re-engagement program and 216 students (100% females; M age = 13.6 years) attending a mainstream secondary school. Results showed significant pre- to post-program improvements in measures of emotion awareness, identification, and regulation (p emotion regulation intervention for adolescents, and these findings extend an earlier study with young adults. Tuned In is a-theoretical in regard to psychotherapeutic approach and could be integrated with other program components as required.

  16. Effect of Set-point Variation on Thermal Comfort and Energy Use in a Plus-energy Dwelling

    DEFF Research Database (Denmark)

    Toftum, Jørn; Kazanci, Ongun Berk; Olesen, Bjarne W.

    2016-01-01

    When designing buildings and space conditioning systems, the occupant thermal comfort, health, and productivity are the main criteria to satisfy. However, this should be achieved with the most energy-efficient space conditioning systems (heating, cooling, and ventilation). Control strategy, set...... thermally active building systems (TABS), temperatures are allowed to drift within the comfort zone, while in spaces with air-conditioning, temperatures in a narrower interval typically are aimed at. This behavior of radiant systems provides certain advantages regarding energy use, since the temperatures......-points, and control dead-bands have a direct effect on the thermal environment in and the energy use of a building. The thermal environment in and the energy use of a building are associated with the thermal mass of the building and the control strategy, including set-points and control dead-bands. With...

  17. Comparing Effects of TCR and TSC on MHO Distance Protection Setting in 400 kV Algerian Transmission Line

    Directory of Open Access Journals (Sweden)

    Mohamed ZELLAGUI

    2012-11-01

    Full Text Available This paper presents a study on the performances of distance relays setting in 400 kV in Eastern Algerian transmission networks at Sonelgaz Group (Algerian company of Electrical and Gas compensated by shunt Flexible AC Transmission System (FACTS. The facts are used for controlling transmission voltage, power flow, reactive power, and damping of power system oscillations in high power transfer levels. The effects of SVC devices i.e. Thyristor Controlled Reactor (TCR and the Thyristor Switched Capacitors (TSC insertion, on the total impedance of a transmission line protected by MHO distance relay are investigated. The modified setting zones protections for three forward zones (Z1, Z2 and Z3 have been calculated in order to improve the performances of distance relay protection and prevent circuit breaker nuisance tripping.

  18. Accounting for baryonic effects in cosmic shear tomography: Determining a minimal set of nuisance parameters using PCA

    CERN Document Server

    Eifler, Tim; Dodelson, Scott; Zentner, Andrew; Hearin, Andrew; Gnedin, Nickolay

    2014-01-01

    Systematic uncertainties that have been subdominant in past large-scale structure (LSS) surveys are likely to exceed statistical uncertainties of current and future LSS data sets, potentially limiting the extraction of cosmological information. Here we present a general framework (PCA marginalization) to consistently incorporate systematic effects into a likelihood analysis. This technique naturally accounts for degeneracies between nuisance parameters and can substantially reduce the dimension of the parameter space that needs to be sampled. As a practical application, we apply PCA marginalization to account for baryonic physics as an uncertainty in cosmic shear tomography. Specifically, we use CosmoLike to run simulated likelihood analyses on three independent sets of numerical simulations, each covering a wide range of baryonic scenarios differing in cooling, star formation, and feedback mechanisms. We simulate a Stage III (Dark Energy Survey) and Stage IV (Large Synoptic Survey Telescope/Euclid) survey an...

  19. Effectiveness of a social robot, "Paro," in a VA long-term care setting.

    Science.gov (United States)

    Lane, Geoffrey W; Noronha, Delilah; Rivera, Alexandra; Craig, Kathy; Yee, Christina; Mills, Brent; Villanueva, Eimee

    2016-08-01

    Interest in animal assisted interventions (AAI) has grown over the years, but acceptance of AAI by the clinical and research community has been hampered by safety, hygiene, and logistical concerns. Advances in the field of social robotics have provided a promising route to deliver AAI while avoiding these aforementioned obstacles. Although there has been promising initial research on social robotics in older adults, to date there has been no such research conducted with a veteran population. The present pilot study followed 23 veteran residents of a Veterans Affairs (VA) geropsychiatric long-term care facility over the span of approximately a year and a half. It was found that use of Paro, a social robot, resulted in increased observed positive affective and behavioral indicators, with concomitant decreases observed in negative affective and behavioral indicators. The authors concluded that Paro is likely an effective nonpharmacological approach for managing dementia-related mood and behavior problems with veterans in VA long term care facilities. They additionally observed that Paro is best presented to residents who are relatively calm and approachable, as opposed to actively exhibiting behavior or mood problems. Future research directions are discussed in light of both the positive results noted and the inherent limitations of our pilot study. (PsycINFO Database Record PMID:27195530

  20. Micro Filler Effects of Silica-Fume on the Setting and Hardened Properties of Concrete

    Directory of Open Access Journals (Sweden)

    V.M. Sounthararajan

    2013-08-01

    Full Text Available The use of supplementary cementitious material is gaining much attention owing to its high pozzolanic property and further improvement in strength properties. Silica-fume is one among the widely used pozzolanic material which exhibits high cementing efficiency due to high silica content. This study presents comprehends a detailed insight on the hydration properties of silica fume with cement. Silica fume consists of very fine particle size and contains silica content more than 90%. The cement hydration results in the formation of calcium hydroxide and this is consumed with the addition of silica fume and results in additional calcium silicate hydrate. This compound primarily envisages the strength and improved microstructure of concrete. Addition of silica-fume fills in the spaces between cement grains. The test results showed that higher compressive strength of concrete is obtained by using 8.0% of silica-fume at 7 and 28 days was 48.25 and 55.83 MPa, respectively. This phenomenon is frequently referred to as particle packing or micro-filling. Even if silica fume did not react chemically, the micro-filler effect would lead to significant improvements in the microstructure of concrete. A comprehensive review has been carried out in this study to give a good understanding on the advantages of pozzolanic properties of silica fume in cement concrete.

  1. Tuned In emotion regulation program using music listening: Effectiveness for adolescents in educational settings

    Directory of Open Access Journals (Sweden)

    Genevieve Anita Dingle

    2016-06-01

    Full Text Available This paper presents an effectiveness study of Tuned In, a novel emotion regulation intervention that uses participant selected music to evoke emotions in session and teaches participants emotional awareness and regulation skills. The group program content is informed by a two dimensional model of emotion (arousal, valence, along with music psychology theories about how music evokes emotional responses. The program has been evaluated in two samples of adolescents: 41 at risk adolescents (76% males; Mage = 14.8 years attending an educational re-engagement program and 216 students (100% females; Mage = 13.6 years attending a mainstream secondary school. Results showed significant pre- to post-program improvements in measures of emotion awareness, identification, and regulation (p < .01 to p = .06 in the smaller at risk sample and all p < .001 in the mainstream school sample. Participant ratings of engagement and likelihood of using the strategies learned in the program were high. Tuned In shows promise as a brief emotion regulation intervention for adolescents, and these findings extend an earlier study with young adults. Tuned In is a-theoretical in regard to psychotherapeutic approach and could be integrated with other program components as required.

  2. Tuned In Emotion Regulation Program Using Music Listening: Effectiveness for Adolescents in Educational Settings

    Science.gov (United States)

    Dingle, Genevieve A.; Hodges, Joseph; Kunde, Ashleigh

    2016-01-01

    This paper presents an effectiveness study of Tuned In, a novel emotion regulation intervention that uses participant selected music to evoke emotions in session and teaches participants emotional awareness and regulation skills. The group program content is informed by a two dimensional model of emotion (arousal, valence), along with music psychology theories about how music evokes emotional responses. The program has been evaluated in two samples of adolescents: 41 “at risk” adolescents (76% males; Mage = 14.8 years) attending an educational re-engagement program and 216 students (100% females; Mage = 13.6 years) attending a mainstream secondary school. Results showed significant pre- to post-program improvements in measures of emotion awareness, identification, and regulation (p < 0.01 to p = 0.06 in the smaller “at risk” sample and all p < 0.001 in the mainstream school sample). Participant ratings of engagement and likelihood of using the strategies learned in the program were high. Tuned In shows promise as a brief emotion regulation intervention for adolescents, and these findings extend an earlier study with young adults. Tuned In is a-theoretical in regard to psychotherapeutic approach and could be integrated with other program components as required. PMID:27375537

  3. Safety Basis Report

    International Nuclear Information System (INIS)

    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

  4. 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.

  5. Ecological effects of lawn greens with pure and mixed stands in an urban setting

    Institute of Scientific and Technical Information of China (English)

    Jiaomei LIU; Shuhua LI; Zhiguo ZHANG

    2008-01-01

    We studied the ecological benefits of four types of urban green spaces (lawn, a Robinia pseudoacacia stand, a Pinus tabulaeformis stand and a mixed stand of both species) in Yuan Dynasty Wall Relics Park, Beijing. Each of the eight sampling sites was about 0.1 hm2. The experiment was carried out in June, 2006 over a period of eight consecutive days, during which we continuously measured air temperature, relative humidity (RH) and wind speed at the four green spaces in both horizontal and vertical directions. The results were as follows: in the horizontal direction, the all-day average temperature at the pine stand was the lowest and its RH was the highest under three different climate conditions. During the day-time high temperature period, the temperature of the lawn was the highest and its RH the lowest. The temperature was lowest for the mixed stand, and the RH was highest for the pine stand. The highest average daily temperature occurred in the locust stand. The temperature and RH of the four green spaces were statistically different at the 0.05 level of significance. In the vertical direction, the average daily temperature of the four green spaces increased with height. The average daily RH of the four-green spaces decreased slightly with increased height. During the high temperature period of the day, the average temperature of the lawn and the P. tabulaeformis stand declined with the increased height, but the temperature at the R. pseudoa-caeia stand and the mixed P. tabulaeformis-R, pseudoaca-cia stand fluctuated greatly. With regard to the effect of lowering the wind speed, the mixed stand was better than the other green spaces. Based on these results, it can be concluded that the mixed Chinese pine and locust stand was the best choice for the establishment of urban green spaces.

  6. 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.

  7. Experiences and effects of psychiatric stigma: Monologues of the stigmatizers and the stigmatized in an African setting

    Directory of Open Access Journals (Sweden)

    Catherine O. Egbe

    2015-06-01

    Full Text Available People with mental illness (PWMI are faced with a number of social and health-related challenges especially stigma and discrimination which tend to have negative effects on their lives. This paper presents narrative monologues portraying the experiences and effects of psychiatric stigma and discrimination on PWMI in South Africa. These narratives voice out the concerns of the stigmatizers (specifically family members and significant others of PWMI and the stigmatized in a poetic fashion. The society is still not very sympathetic to the plights of PWMI and this affects their general health and well-being. Traditional beliefs and prejudice still drive public attitude towards PWMI especially in African settings. These narratives presented in a poetic fashion in this paper highlight some salient issues relating to the experience and effects of stigma and the desires of PWMI to be treated with love and respect and helped to lead healthy normal lives.

  8. Cost-effectiveness analysis for triple markers serum screening for Down′s syndrome in Thai setting

    Directory of Open Access Journals (Sweden)

    Viroj Wiwanitkit

    2014-01-01

    Full Text Available Background: Down′s syndrome is an important congenital chromosomal disorder that can be seen around the world. The antenatal screening for this disorder is an important processing in present obstetrics. Objective: Due to the concept of first do no harm, the use of noninvasive test is recommended. The triple marker screening test has been introduced for a few years and acceptable for its effi cacy. Result: However, an important concern is on its cost-effectiveness. Here, the author analyze and present the cost-effectiveness of the triple markers serum screening for Down′s syndrome in Thai setting. Conclusion: According to this work, the cost per effectiveness of triple markers serum screening is slightly lower than standard amniocentesis test.

  9. Effect of protective release coatings on the basis of superdispersersed zirconium oxide powder on the formation of gas defects in bronze casting

    Science.gov (United States)

    Martyushev, Nikita V.; Risto, Nikolay A.

    2014-10-01

    This paper investigates the use of nanopowders in the composition of foundry coatings when casting leaded tin bronzes. Influence of the composition of the applied protective coating on surface finish is studied. The effects of the coatings of the following compositions are compared: non-stick coating (a mixture of low-dispersed chromium oxide powder and heat-treated vegetable oil); non-stick lubricant ASPF-2/RgU on the basis of low- dispersed graphite powder and heat-treated vegetable oil; patent #2297300 (a mixture of superdispersed zirconium dioxide powder with industrial oil). It is demonstrated that application of foundry coatings containing superdispersed metal oxide powders with low thermal conductivity makes it possible to significantly reduce irregularities and eliminate gas porosity on the surface of tin-leaded bronze castings.

  10. Effects of goal-setting skills on students’academic performance in english language in Enugu Nigeria

    Directory of Open Access Journals (Sweden)

    Abe Iyabo Idowu

    2014-07-01

    Full Text Available The study investigated the effectiveness of goal-setting skills among Senior Secondary II students’ academic performance in English language in Enugu Metropolis, Enugu state, Nigeria. Quasi-experimental pre-test, post- test control group design was adopted for the study. The initial sample was 147 participants (male and female Senior Secondary School II students drawn from two public schools in Enugu zone of Enugu Metropolis. The final sample for the intervention consisted of 80 participants. This sample satisfied the condition for selection from the baseline data. Two research hypotheses were formulated and tested at 0.05 level of significance. Data generated were analyzed using the mean, standard deviation and t-test statistical method. The findings showed that performance in English language was enhanced among participants exposed to goal-setting intervention compared to those in the control group. The study also showed that there is a significant gender difference in students’ performance with female participants recording a higher mean score than males. Parental level of education was also found to be related to performance in English Language. Based on the findings, goal-setting intervention was recommended as a strategy to enhancing students’ academic performance particularly in English Language. 

  11. The Effects of a 12-Week Faculty and Staff Exercise Program on Health-Related Variables in a University Setting

    OpenAIRE

    Michael J Rebold; KOBAK, MALLORY S.; PEROUTKY, KYLENE; GLICKMAN, ELLEN L.

    2015-01-01

    The obesity epidemic has grown in the past decade due to physical inactivity (i.e., having a sedentary job) and an increase in caloric intake. This problem combined with the reluctance of many faculty and staff members exercising in the same environment as student’s presents a unique challenge in an academic setting. The purpose of this study was to examine the effectiveness of a 12-week exercise program focused toward the faculty and staff in improving several health-related variables such a...

  12. Effects of Cyperin 10 EC and Neem extract on pollinator abundance, fruit setting and quality of mango

    OpenAIRE

    MOHAN.S; Nahar, N.; K.S. Ahmed

    2013-01-01

    Effects of cyperin 10 EC and neem extract on pollinators, fruit setting and fruit quality of mango was investigated. Number of pollinators visited mango inflorescences was higher in morning in comparison to noon and afternoon. In control plants, average 25.67 pollinators visited within 30 minutes which was higher than cyperin 10 EC (20.00) and neem extract treated (24.34) plants. The pollinators were under the order Hymenoptera (26.31%), Diptera (52.42%), Odonata (5.26%) and unidentified (10....

  13. Effect of storage temperature in a Cambodian field setting on the fatty acid composition in whole blood

    DEFF Research Database (Denmark)

    Nurhasan, Mulia; Roos, Nanna; Aristizabal Henao, J J;

    2015-01-01

    Fatty acid analysis requires standardized collection and storage of samples, which can be a challenge under field conditions. This study describes the effect of storage temperature on fatty acid composition in two sets of whole blood samples collected from 66 children in a rural area in Cambodia....... The samples were stored with butylated hydroxytoluene at -20°C and -80°C and the latter required extra transfers due to storage facility limitation. Fatty acid composition was analyzed by high-throughput gas-chromatography and evaluated by paired t-tests and Bland-Altman plots. Total amounts of fat in -20°C...

  14. Systematic review of safety checklists for use by medical care teams in acute hospital settings - limited evidence of effectiveness

    Directory of Open Access Journals (Sweden)

    Ko Henry CH

    2011-09-01

    should be interpreted with caution. More high quality and studies, are needed to enable confident conclusions about the effectiveness of safety checklists in acute hospital settings.

  15. Field-effect transistor structures on the basis of poly(3-hexylthiophene), fullerene derivatives [60]PCBM, [70]PCBM, and nickel nanoparticles

    Science.gov (United States)

    Aleshin, A. N.; Shcherbakov, I. P.; Trapeznikova, I. N.; Petrov, V. N.

    2016-09-01

    Organic field-effect transistor (OFET) structures with the active layers on the basis of composite films of semiconductor polymer poly(3-hexylthiophene) (P3HT), fullerene derivatives [60]PCBM, [70]PCBM, and nickel (Ni) nanoparticles are obtained, and their optical, electrical, and photoelectrical properties are studied. It is shown that introducing Ni nanoparticles into P3HT: [60]PCBM and P3HT: [70]PCBM films leads to an increase in the absorption and to quenching of photoluminescence of the composite in the 400-600 nm spectral band due to the plasmon effect. In P3HT: [60]PCBM: Ni and P3HT: [70]PCBM: Ni OFET structures at the P3HT: [60]PCBM and P3HT: [70]PCBM concentrations of ~1: 1 and Ni concentrations of ~3-5 wt %, current-voltage ( I-V) characteristics typical of ambipolar OFETs with the dominant hole conduction are observed. The charge-carrier (hole) mobilities calculated from the I-V characteristic at V G =-10 V were found to be ~0.46 cm2/(V s) for P3HT: [60]PCBM: Ni and ~4.7 cm2/(V s) for P3HT: [70]PCBM: Ni, which means that the mobility increases if [60]PCBM in the composition is replaced with [70]PCBM. The effect of light on the I-V characteristics of P3HT: [60]PCBM: Ni and P3HT: [70]PCBM: Ni OFETs is studied.

  16. Setting the question for inquiry: The effects of whole class vs small group on student achievement in elementary science

    Science.gov (United States)

    Cavagnetto, Andy Roy

    This study was conducted to determine the effects of two different student-centered approaches to setting the question for inquiry. The first approach (whole class) consisted of students setting a single question for inquiry after which students worked in small groups during an investigation phase of the activity with all groups exploring the same question. The second approach (small group) consisted of each group of students setting a question resulting in numerous questions being explored per class. A mixed method quasi-experimental design was utilized. Two grade five teachers from a small rural school district in the Midwestern United States participated, each teaching two sections of science (approximately 25 students per section). Results indicate three major findings. Instructional approach (whole class vs. small group) did not effect student achievement in science or language arts. Observational data indicated the actions and skills teachers utilized to implement the approaches were similar. Specifically, the pedagogical skills of dialogical interaction (which was found to be influenced by teacher level of control of learning and teacher content knowledge) and effective rather than efficient use of time were identified as key factors in teachers' progression toward a student-centered, teacher-managed instructional approach. Unit exams along with qualitative and quantitative teacher observation data indicated that these factors do have an impact on student achievement. Specifically increased dialogical interaction in the forms of greater student voice, and increased cognitive demands placed on students by embedding and emphasizing science argument within the student inquiry corresponded to positive gains in student achievement. Additionally, teacher's perception of student abilities was also found to influence professional growth. Finally, allowing students to set the questions for inquiry and design the experiments impact the classroom environment as teacher

  17. Analyzing the Effect of Machining Parameters Setting to the Surface Roughness during End Milling of CFRP-Aluminium Composite Laminates

    Directory of Open Access Journals (Sweden)

    M. Nurhaniza

    2016-01-01

    Full Text Available The quality of the machining is measured from surface finished and it is considered as the most important aspect in composite machining. An appropriate and optimum machining parameters setting is crucial during machining operation in order to enhance the surface quality. The objective of this research is to analyze the effect of machining parameters on the surface quality of CFRP-Aluminium in CNC end milling operation with PCD tool. The milling parameters evaluated are spindle speed, feed rate, and depth of cut. The L9 Taguchi orthogonal arrays, signal-to-noise (S/N ratio, and analysis of variance (ANOVA are employed to analyze the effect of these cutting parameters. The analysis of the results indicates that the optimal cutting parameters combination for good surface finish is high cutting speed, low feed rate, and low depth of cut.

  18. Effects of a settings-based intervention to promote student wellbeing and reduce smoking in vocational schools

    DEFF Research Database (Denmark)

    Andersen, Susan; Stock, Christiane; Johansen, Christoffer;

    2016-01-01

    , there is a need for more evidence-based intervention programs. OBJECTIVE: The aim of this study was to assess the effectiveness of an intervention targeting the socio-environmental setting at vocational schools on student wellbeing and smoking. METHODS: We conducted a non-randomized controlled trial of 5794...... connectedness, but not in student support, teacher relatedness and valuing the profession. The intervention had no effect on daily smoking. However, we found a statistically significant interaction between baseline smoking status and condition. This interaction suggested that baseline occasional smokers......RATIONALE: School dropout and health risk behavior such as cigarette smoking represent major problems among students attending upper secondary vocational education. Modifications to the social environment may promote educational attainment as well as health and wellbeing of young people. However...

  19. Motivation in vigilance - A test of the goal-setting hypothesis of the effectiveness of knowledge of results.

    Science.gov (United States)

    Warm, J. S.; Riechmann, S. W.; Grasha, A. F.; Seibel, B.

    1973-01-01

    This study tested the prediction, derived from the goal-setting hypothesis, that the facilitating effects of knowledge of results (KR) in a simple vigilance task should be related directly to the level of the performance standard used to regulate KR. Two groups of Ss received dichotomous KR in terms of whether Ss response times (RTs) to signal detections exceeded a high or low standard of performance. The aperiodic offset of a visual signal was the critical event for detection. The vigil was divided into a training phase followed by testing, during which KR was withdrawn. Knowledge of results enhanced performance in both phases. However, the two standards used to regulate feedback contributed little to these effects.

  20. An extended action for the effective field theory of dark energy: a stability analysis and a complete guide to the mapping at the basis of EFTCAMB

    Science.gov (United States)

    Frusciante, Noemi; Papadomanolakis, Georgios; Silvestri, Alessandra

    2016-07-01

    We present a generalization of the effective field theory (EFT) formalism for dark energy and modified gravity models to include operators with higher order spatial derivatives. This allows the extension of the EFT framework to a wider class of gravity theories such as Hořava gravity. We present the corresponding extended action, both in the EFT and the Arnowitt-Deser-Misner (ADM) formalism, and proceed to work out a convenient mapping between the two, providing a self contained and general procedure to translate a given model of gravity into the EFT language at the basis of the Einstein-Boltzmann solver EFTCAMB. Putting this mapping at work, we illustrate, for several interesting models of dark energy and modified gravity, how to express them in the ADM notation and then map them into the EFT formalism. We also provide for the first time, the full mapping of GLPV models into the EFT framework. We next perform a thorough analysis of the physical stability of the generalized EFT action, in absence of matter components. We work out viability conditions that correspond to the absence of ghosts and modes that propagate with a negative speed of sound in the scalar and tensor sector, as well as the absence of tachyonic modes in the scalar sector. Finally, we extend and generalize the phenomenological basis in terms of α-functions introduced to parametrize Horndeski models, to cover all theories with higher order spatial derivatives included in our extended action. We elaborate on the impact of the additional functions on physical quantities, such as the kinetic term and the speeds of propagation for scalar and tensor modes.