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

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

    International Nuclear Information System (INIS)

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

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

    OpenAIRE

    Buimaga-Iarinca, Luiza; Morari, Cristian

    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 go...

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

    CERN Document Server

    Buimaga-Iarinca, Luiza

    2014-01-01

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

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

    DEFF Research Database (Denmark)

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

    Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared to...... those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...

  9. 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}.

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

    International Nuclear Information System (INIS)

    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/Lα 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–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–1

  11. Conductance calculations with a wavelet basis set

    DEFF Research Database (Denmark)

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

    2003-01-01

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

  12. 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.

  13. Multiple Spawning with Optimal Basis Set Expansion

    CERN Document Server

    Yang, Sandy; Kaduk, Benjamin; Martinez, Todd J

    2008-01-01

    The Full Multiple Spawning (FMS) method is designed to simulate quantum dynamics in the multi-state electronic problem. The FMS nuclear wavefunction is represented in a basis of coupled, frozen Gaussians, and the spawning procedure prescribes a means of adaptively increasing the size of the basis in order to capture population transfer between electronic states. Parent trajectories create children when passing through regions of significant nonadiabatic coupling. In order to converge branching ratios without allowing the basis to reach an impractical size, population transfer at individual spawning events should be made as effective as possible. Herein we detail a new algorithm for specifying the initial conditions of freshly spawned basis functions, one that minimizes the number of spawns needed for convergence by maximizing the efficiency of individual spawning events. Optimization is achieved by maximizing the coupling between parent and child trajectories, as a function of child position and momentum, at ...

  14. 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.

  15. 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.

  16. 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.

  17. Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme.

    Science.gov (United States)

    Anacker, Tony; Hill, J Grant; Friedrich, Joachim

    2016-04-21

    Minimal basis sets, denoted DSBSenv, based on the segmented basis sets of Ahlrichs and co-workers have been developed for use as environmental basis sets for the domain-specific basis set (DSBS) incremental scheme with the aim of decreasing the CPU requirements of the incremental scheme. The use of these minimal basis sets within explicitly correlated (F12) methods has been enabled by the optimization of matching auxiliary basis sets for use in density fitting of two-electron integrals and resolution of the identity. The accuracy of these auxiliary sets has been validated by calculations on a test set containing small- to medium-sized molecules. The errors due to density fitting are about 2-4 orders of magnitude smaller than the basis set incompleteness error of the DSBSenv orbital basis sets. Additional reductions in computational cost have been tested with the reduced DSBSenv basis sets, in which the highest angular momentum functions of the DSBSenv auxiliary basis sets have been removed. The optimized and reduced basis sets are used in the framework of the domain-specific basis set of the incremental scheme to decrease the computation time without significant loss of accuracy. The computation times and accuracy of the previously used environmental basis and that optimized in this work have been validated with a test set of medium- to large-sized systems. The optimized and reduced DSBSenv basis sets decrease the CPU time by about 15.4% and 19.4% compared with the old environmental basis and retain the accuracy in the absolute energy with standard deviations of 0.99 and 1.06 kJ/mol, respectively. PMID:27002338

  18. 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

  19. Relativistic LCAO with Minimax Principle and New Balanced Basis Sets

    OpenAIRE

    Zhang, Hui

    2008-01-01

    Relativistic density functional theory is widely applied in molecular calculations with heavy atoms, where relativistic and correlation effects are on the same footing. Variational stability of the Dirac Hamiltonian is a very important field of research from the beginning of relativistic molecular calculations on, among efforts for accuracy, efficiency, and density functional formulation, etc. Approximations of one- or two-component methods and searching for suitable basis sets are two major ...

  20. 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...

  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. 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

    is tested by calculating atomization energies and equilibrium bulk properties of a variety of molecules and solids, comparing to the grid results. Finally, it is demonstrated how a grid-quality structure optimization can be performed with significantly reduced computational effort by switching......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...

  3. Completeness-optimized basis sets: application to ground-state electron momentum densities.

    Science.gov (United States)

    Lehtola, Jussi; Manninen, Pekka; Hakala, Mikko; Hämäläinen, Keijo

    2012-09-14

    In the current work we apply the completeness-optimization paradigm [P. Manninen and J. Vaara, J. Comput. Chem. 27, 434 (2006)] to investigate the basis set convergence of the moments of the ground-state electron momentum density at the self-consistent field level of theory. We present a black-box completeness-optimization algorithm that can be used to generate computationally efficient basis sets for computing any property at any level of theory. We show that the complete basis set (CBS) limit of the moments of the electron momentum density can be reached more cost effectively using completeness-optimized basis sets than using conventional, energy-optimized Gaussian basis sets. By using the established CBS limits, we generate a series of smaller basis sets which can be used to systematically approach the CBS and to perform calculations on larger, experimentally interesting systems. PMID:22979848

  4. 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

  5. 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

  6. 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.

  7. Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities.

    Science.gov (United States)

    Cheeseman, James R; Frisch, Michael J

    2011-10-11

    * basis set for the geometry optimization and force field calculation is a reliable and cost-effective method for obtaining Raman intensities and ROA intensity differences. PMID:26598166

  8. Contraction of completeness-optimized basis sets: application to ground-state electron momentum densities.

    Science.gov (United States)

    Lehtola, Susi; Manninen, Pekka; Hakala, Mikko; Hämäläinen, Keijo

    2013-01-28

    Completeness-optimization is a novel method for the formation of one-electron basis sets. Contrary to conventional methods of basis set generation that optimize the basis set with respect to ground-state energy, completeness-optimization is a completely general, black-box method that can be used to form cost-effective basis sets for any wanted property at any level of theory. In our recent work [J. Lehtola, P. Manninen, M. Hakala, and K. Hämäläinen, J. Chem. Phys. 137, 104105 (2012)] we applied the completeness-optimization approach to forming primitive basis sets tuned for calculations of the electron momentum density at the Hartree-Fock (HF) level of theory. The current work extends the discussion to contracted basis sets and to the post-HF level of theory. Contractions are found to yield significant reductions in the amount of functions without compromising the accuracy. We suggest polarization-consistent and correlation-consistent basis sets for the first three rows of the periodic table, which are completeness-optimized for electron momentum density calculations. PMID:23387570

  9. Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudpotentials

    OpenAIRE

    Petruzielo, Frank R.; Toulouse, Julien; Umrigar, C. J.

    2010-01-01

    A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis...

  10. 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)

  11. 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...

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

    Science.gov (United States)

    Shuttleworth, I. G.

    2015-11-01

    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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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

  18. Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudopotentials

    Science.gov (United States)

    Petruzielo, F. R.; Toulouse, Julien; Umrigar, C. J.

    2011-02-01

    A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

  19. 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

  20. The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

    CERN Document Server

    Peterson, Kirk A; Martin, Jan M L

    2014-01-01

    We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on hydrogen not present in the cc-pVnZ-F12 (n=D,T,Q) sequence.A large uncontracted 'reference' basis set is used for benchmarking. cc-pVnZ-F12 (n=D, T, Q, 5) is shown to be a convergent hierarchy. Especially the cc- pV5Z-F12(rev2) basis set can yield the valence CCSD component of total atomization energies (TAEs), without any extrapolation, to an accuracy normally associated with aug-cc-pV{5,6}Z extrapolations. SCF components are functionally at the basis set limit, while the MP2 limit can be approached to as little as 0.01 kcal/mol without extrapolation. The determination of (T) appears to be the most difficult of the three components and cannot presently be accomplished without extrapolation or scaling. (T) extrapolation from cc-pV{T,Q}Z-F12 basis sets, combined with CCSD-F1...

  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. Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

    Science.gov (United States)

    Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

    2007-01-01

    The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

  3. Quantum criticality analysis by finite-size scaling and exponential basis sets

    Science.gov (United States)

    Alharbi, Fahhad H.; Kais, Sabre

    2013-04-01

    We combine the finite-size scaling method with the mesh-free spectral method to calculate quantum critical parameters for a given Hamiltonian. The basic idea is to expand the exact wave function in a finite exponential basis set and extrapolate the information about system criticality from a finite basis to the infinite basis set limit. The used exponential basis set, though chosen intuitively, allows handling a very wide range of exponential decay rates and calculating multiple eigenvalues simultaneously. As a benchmark system to illustrate the combined approach, we choose the Hulthen potential. The results show that the method is very accurate and converges faster when compared with other basis functions. The approach is general and can be extended to examine near-threshold phenomena for atomic and molecular systems based on even-tempered exponential and Gaussian basis functions.

  4. 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.

  5. Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

    Science.gov (United States)

    Zaleśny, Robert; Baranowska-Łączkowska, Angelika; Medveď, Miroslav; Luis, Josep M

    2015-09-01

    In the present work, we perform an assessment of several property-oriented atomic basis sets in computing (hyper)polarizabilities with a focus on the vibrational contributions. Our analysis encompasses the Pol and LPol-ds basis sets of Sadlej and co-workers, the def2-SVPD and def2-TZVPD basis sets of Rappoport and Furche, and the ORP basis set of Baranowska-Łączkowska and Łączkowski. Additionally, we use the d-aug-cc-pVQZ and aug-cc-pVTZ basis sets of Dunning and co-workers to determine the reference estimates of the investigated electric properties for small- and medium-sized molecules, respectively. We combine these basis sets with ab initio post-Hartree-Fock quantum-chemistry approaches (including the coupled cluster method) to calculate electronic and nuclear relaxation (hyper)polarizabilities of carbon dioxide, formaldehyde, cis-diazene, and a medium-sized Schiff base. The primary finding of our study is that, among all studied property-oriented basis sets, only the def2-TZVPD and ORP basis sets yield nuclear relaxation (hyper)polarizabilities of small molecules with average absolute errors less than 5.5%. A similar accuracy for the nuclear relaxation (hyper)polarizabilites of the studied systems can also be reached using the aug-cc-pVDZ basis set (5.3%), although for more accurate calculations of vibrational contributions, i.e., average absolute errors less than 1%, the aug-cc-pVTZ basis set is recommended. It was also demonstrated that anharmonic contributions to first and second hyperpolarizabilities of a medium-sized Schiff base are particularly difficult to accurately predict at the correlated level using property-oriented basis sets. For instance, the value of the nuclear relaxation first hyperpolarizability computed at the MP2/def2-TZVPD level of theory is roughly 3 times larger than that determined using the aug-cc-pVTZ basis set. We link the failure of the def2-TZVPD basis set with the difficulties in predicting the first-order field

  6. Atomic self-consistent-field program by the basis set expansion method: Columbus version

    Science.gov (United States)

    Pitzer, Russell M.

    2005-08-01

    A revised and extended (Columbus) version of the Chicago atomic self-consistent-field (Hartree-Fock) program of 1963 is described. Its principal present use is in developing Gaussian basis sets for molecular calculations. Complete memory allocation (using Fortran 90) has been added as well as improved integral formulas and efficient and simple programming features. Energy-expression coefficients have been added sufficient to treat the ground states of all atoms to the extent that Russell-Saunders (LS) coupling applies. Excited states with large angular-momentum orbitals can be treated. Relativistic effects can be included to the extent possible with relativistic effective core potentials. A review of earlier work is included. Program summaryProgram title: atmscf Catalogue identifier: ADVR Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVR Program available from: CPC Program Library, Queen's University of Belfast, N. Ireland Programming language: Fortran 90 Computer: Sun, SGI, PC Operating system: Solaris, Irix, Linux RAM: 10 Mbytes No. of lines in distributed program, including test data, etc.: 2113 No. of bytes in distributed program, including test data, etc.: 15 379 Distribution format: tar.gz Nature of problem: Energies and wave functions, at the Hartree-Fock level Solution method: Expansions in Gaussian or Slater functions. Iterative minimization of the total energy. Optimization of exponential parameters. Used frequently for developing Gaussian basis sets for molecular use Running time: Typical 30 s per calculation

  7. 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...

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

    International Nuclear Information System (INIS)

    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

  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. 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

  11. 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

    Even for pure substances, the deduction of the absolute configuration is not always straightforward since there is no direct link between the magnitude and sign of the optical rotation and the absolute configuration. It would be very useful to use computations of the optical rotation to link...... 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...

  12. Gaussian Basis Set Optimization for Excited Helium and Helium-like Ions

    Czech Academy of Sciences Publication Activity Database

    Šmydke, Jan; Kaprálová-Žďánská, Petra Ruth

    Mariapfarr : Univerzity of Graz, 2012. [Central European Symposium on Theoretical Chemistry /11./. 25.09.2011-28.09.2011, Mariapfarr] Institutional support: RVO:61388955 Keywords : helium * Gaussian basis set oprimization Subject RIV: CF - Physical ; Theoretical Chemistry

  13. Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

    CERN Document Server

    Boese, A D; Martin, J M L; Klopper, Wim; Martin, Jan M. L.

    2005-01-01

    In a previous contribution (Mol. Phys. {\\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic functions beyond the RRHO (rigid rotor-harmonic oscillator) approximation. The fairly good performance of double-zeta plus polarization basis sets for frequencies results from an error compensation between basis set incompleteness and the intrinsic error of exchange-correlation functionals. Triple-zeta plus polarization basis sets are recommended, with an additional high-exponent $d$ function on second-row atoms. All conventional hybrid GGA functionals perform about equally well: high-exchange hybrid GGA and meta-GGA functionals designed for kinetics yield poor results, with the exception of of the very recently de...

  14. 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; Sauer, Stephan P. A.

    1999-01-01

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

  15. 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

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

    International Nuclear Information System (INIS)

    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

  17. 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.

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

    International Nuclear Information System (INIS)

    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

  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. 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

  1. 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.

  2. 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)

  3. 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.

  4. 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. PMID:27004859

  5. An approach to develop chemical intuition for atomistic electron transport calculations using basis set rotations.

    Science.gov (United States)

    Borges, A; Solomon, G C

    2016-05-21

    Single molecule conductance measurements are often interpreted through computational modeling, but the complexity of these calculations makes it difficult to directly link them to simpler concepts and models. Previous work has attempted to make this connection using maximally localized Wannier functions and symmetry adapted basis sets, but their use can be ambiguous and non-trivial. Starting from a Hamiltonian and overlap matrix written in a hydrogen-like basis set, we demonstrate a simple approach to obtain a new basis set that is chemically more intuitive and allows interpretation in terms of simple concepts and models. By diagonalizing the Hamiltonians corresponding to each atom in the molecule, we obtain a basis set that can be partitioned into pseudo-σ and -π and allows partitioning of the Landuaer-Büttiker transmission as well as create simple Hückel models that reproduce the key features of the full calculation. This method provides a link between complex calculations and simple concepts and models to provide intuition or extract parameters for more complex model systems. PMID:27208940

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

    DEFF Research Database (Denmark)

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

    2013-01-01

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

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

    DEFF Research Database (Denmark)

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

    2013-01-01

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

  8. 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.

  9. 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.)

  10. 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.

  11. 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. PMID:27208948

  12. 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

  13. 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

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

    Directory of Open Access Journals (Sweden)

    Nikolay Karabutov

    2013-12-01

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

  15. Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

    OpenAIRE

    Boese, A. Daniel; Klopper, Wim; Martin, Jan M. L.

    2005-01-01

    In a previous contribution (Mol. Phys. {\\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic functions beyond the RRHO (rigid rotor-harmonic oscillator) approximation. The fairly good perf...

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

    International Nuclear Information System (INIS)

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

    Science.gov (United States)

    Sorella, S; Devaux, N; Dagrada, M; Mazzola, G; Casula, M

    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. PMID:26723656

  18. 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.

  19. 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

  20. On fast computation of finite-time coherent sets using radial basis functions.

    Science.gov (United States)

    Froyland, Gary; Junge, Oliver

    2015-08-01

    Finite-time coherent sets inhibit mixing over finite times. The most expensive part of the transfer operator approach to detecting coherent sets is the construction of the operator itself. We present a numerical method based on radial basis function collocation and apply it to a recent transfer operator construction [G. Froyland, "Dynamic isoperimetry and the geometry of Lagrangian coherent structures," Nonlinearity (unpublished); preprint arXiv:1411.7186] that has been designed specifically for purely advective dynamics. The construction [G. Froyland, "Dynamic isoperimetry and the geometry of Lagrangian coherent structures," Nonlinearity (unpublished); preprint arXiv:1411.7186] is based on a "dynamic" Laplace operator and minimises the boundary size of the coherent sets relative to their volume. The main advantage of our new approach is a substantial reduction in the number of Lagrangian trajectories that need to be computed, leading to large speedups in the transfer operator analysis when this computation is costly. PMID:26328580

  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. Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets

    Science.gov (United States)

    de Silva, Piotr; Wesolowski, Tomasz A.

    2012-03-01

    Within the linear combination of atomic orbitals (LCAO) approximation, one can distinguish two different Kohn-Sham potentials. One is the potential available numerically in calculations, and the other is the exact potential corresponding to the LCAO density. The latter is usually not available, but can be obtained from the total density by a numerical inversion procedure or, as is done here, analytically using only one LCAO Kohn-Sham orbital. In the complete basis-set limit, the lowest-lying Kohn-Sham orbital suffices to perform the analytical inversion, and the two potentials differ by no more than a constant. The relation between these two potentials is investigated here for diatomic molecules and several atomic basis sets of increasing size and quality. The differences between the two potentials are usually qualitative (wrong behavior at nuclear cusps and far from the molecule even if Slater-type orbitals are used) and δ-like features at nodal planes of the lowest-lying LCAO Kohn-Sham orbital. Such nodes occur frequently in LCAO calculations and are not physical. Whereas the behavior of the potential can be systematically improved locally by the increase of the basis sets, the occurrence of nodes is not correlated with the size of the basis set. The presence of nodes in the lowest-lying LCAO orbital can be used to monitor whether the effective potential in LCAO Kohn-Sham equations can be interpreted as the potential needed for pure-state noninteracting v-representability of the LCAO density. Squares of such node-containing lowest-lying LCAO Kohn-Sham orbitals are nontrivial examples of two-electron densities which are not pure-state noninteracting v-representable.

  3. 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 ...

  4. Comment on: 'Accurate universal Gaussian basis set for all atoms of the periodic table' [J. Chem. Phys. 108, 5225 (1998)

    International Nuclear Information System (INIS)

    The universal basis set of de Castro and Jorge has been investigated in matrix Hartree - Fock calculations, without truncation for specific atomic species, in electron correlation studies, and in systematic schemes for basis set extension. copyright 1999 American Institute of Physics

  5. 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.

  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. Assessment of quantum chemical methods and basis sets for excitation energy transfer

    International Nuclear Information System (INIS)

    The validity of several standard quantum chemical approaches and other models for the prediction of exciton energy transfer is investigated using the HOMO-LUMO excited states of benzene dimer as an example. The configuration interaction singles (CIS), time-dependent Hartree-Fock (TD-HF), time dependent density functional theroy (TD-DFT), and complete-active-space self-consistent-field (CASSCF) methods are applied with a supermolecule approach and compared to the previously established monomer transition density method and the ideal dipole approximation. Strong and physically incorrect admixture of charge-transfer states makes TD-DFT inappropriate for investigations of potential energy surfaces in such dimer systems. CIS, TD-HF and CASSCF perform qualitatively correct. TD-HF seems to be a particularly appropriate method due to its general applicability and overall good performance for the excited state and for transition properties. Double-zeta basis sets with polarisation functions are found to be sufficient to predict transfer rates of dipole allowed excitations. Efficient excitation energy transfer is predicted between degenerate excited states while avoided curve crossings of nearly spaced π-aggregates are identified as a possible trapping mechanism

  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. 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.

  11. Nonadiabatic variational computations of energy of three-body molecular systems using the exponential-trigonometric basis set

    International Nuclear Information System (INIS)

    Fully nonadiabatic variational computations of energies of the H2+, HD+, and D2+ ions are carried out, making detailed allowance for the motions of all particles. Computations are performed using the basis set of exponential-trigonometric functions dependent on all the interparticle distances. The method of determining the nonlinear adjustable parameters that are responsible for the vibration-modulated exponential decrease of the basis functions with increasing the interparticle distances is developed in detail. Also examined is how an accuracy of the variational energy computations rises with an increase in the number N of the basis functions. For the maximal basis-set size (N = 300), the calculated ground-state energies of the HD+ and D2+ ions deviate from their exact values by 2 x 10-10 and 1 x 10-10 a.u., respectively; whereas the energy of the 2+ ion coincides with 2 its exact value to ten significant digits. The results obtained with the exponential-trigonometric basis set are eight orders of magnitude more precise than the computations with an even larger-sized (N = 350) basis set of monotonically decreasing purely exponential functions of the interatomic distances. This indicates that the exponential-trigonometric basis functions have considerable promise for accurate fully nonadiabatic variational computations of various three-body Coulomb systems with arbitrary masses of their particles. 18 refs., 4 tabs

  12. 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.

  13. 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. PMID:26508426

  14. Comparative study of perturbative methods for computing electron transfer tunneling matrix elements with a nonorthogonal basis set

    International Nuclear Information System (INIS)

    The authors consider the problem of computing tunneling matrix elements for bridge-mediated electron transfer reactions using the Loewdin [J. Math. Phys. 3, 969 (1962); J. Mol. Spectrosc. 13, 326 (1964)] projection-iteration technique with a nonorthogonal basis set. They compare the convergence properties of two different Loewdin projections, one containing the overlap matrix S and the other containing the inverse S-1 in the projected Hamiltonian. It was suggested in the literature that the projected Hamiltonian with S-1 has better convergence properties compared to the projected Hamiltonian with S. The authors test this proposal using a simple analytical model, and ab initio Hartree-Fock calculations on different molecules with several types of basis sets. Their calculations show that, for Gaussian-type basis sets, the projected Hamiltonian containing S has the best convergence properties, especially for diffuse basis sets and in the strong coupling limit. The limit of diffuse basis sets is relevant to tunneling matrix element calculations involving excited states and anionic electron transfer

  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. Potential and matrix elements of the hamiltonian of internal rotation in molecules in the basis set of Mathieu functions

    Science.gov (United States)

    Turovtsev, V. V.; Orlov, Yu. D.; Tsirulev, A. N.

    2015-08-01

    The advantages of the orthonormal basis set of 2π-periodic Mathieu functions compared to the trigonometric basis set in calculations of torsional states of molecules are substantiated. Explicit expressions are derived for calculating the Hamiltonian matrix elements of a one-dimensional torsional Schrödinger equation with a periodic potential of the general form in the basis set of Mathieu functions. It is shown that variation of a parameter of Mathieu functions allows the rotation potential and the structural function to be approximated with a good accuracy by a small number of series terms. The conditions for the best choice of this parameter are specified, and approximations are obtained for torsional potentials of n-butane upon rotation about the central C-C bond and of its univalent radical n-butyl C2H5C·H2 upon rotation of the C·H2 group. All algorithms are implemented in the Maple package.

  18. 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

  19. 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...

  20. Design of cognitive engine for cognitive radio based on the rough sets and radial basis function neural network

    Science.gov (United States)

    Yang, Yanchao; Jiang, Hong; Liu, Congbin; Lan, Zhongli

    2013-03-01

    Cognitive radio (CR) is an intelligent wireless communication system which can dynamically adjust the parameters to improve system performance depending on the environmental change and quality of service. The core technology for CR is the design of cognitive engine, which introduces reasoning and learning methods in the field of artificial intelligence, to achieve the perception, adaptation and learning capability. Considering the dynamical wireless environment and demands, this paper proposes a design of cognitive engine based on the rough sets (RS) and radial basis function neural network (RBF_NN). The method uses experienced knowledge and environment information processed by RS module to train the RBF_NN, and then the learning model is used to reconfigure communication parameters to allocate resources rationally and improve system performance. After training learning model, the performance is evaluated according to two benchmark functions. The simulation results demonstrate the effectiveness of the model and the proposed cognitive engine can effectively achieve the goal of learning and reconfiguration in cognitive radio.

  1. Set-up on the basis of multiwire proportional and ionization chambers for radioactive beam experiments

    International Nuclear Information System (INIS)

    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 6He on a CH2 target are presented

  2. 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.

  3. Investigation of confined hydrogen atom in spherical cavity, using B-splines basis set

    Directory of Open Access Journals (Sweden)

    M Barezi

    2011-03-01

    Full Text Available Studying confined quantum systems (CQS is very important in nano technology. One of the basic CQS is a hydrogen atom confined in spherical cavity. In this article, eigenenergies and eigenfunctions of hydrogen atom in spherical cavity are calculated, using linear variational method. B-splines are used as basis functions, which can easily construct the trial wave functions with appropriate boundary conditions. The main characteristics of B-spline are its high localization and its flexibility. Besides, these functions have numerical stability and are able to spend high volume of calculation with good accuracy. The energy levels as function of cavity radius are analyzed. To check the validity and efficiency of the proposed method, extensive convergence test of eigenenergies in different cavity sizes has been carried out.

  4. Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103)

    International Nuclear Information System (INIS)

    Prolapse-free basis sets suitable for four-component relativistic quantum chemical calculations are presented for the superheavy elements up to 118Uuo (104Rf, 105Db, 106Sg, 107Bh, 108Hs, 109Mt, 110Ds, 111Rg, 112Uub, 113Uut, 114Uuq, 115Uup, 116Uuh, 117Uus, 118Uuo) and 103Lr. These basis sets were optimized by minimizing the absolute values of the energy difference between the Dirac-Fock-Roothaan total energy and the corresponding numerical value at a milli-Hartree order of magnitude, resulting in a good balance between cost and accuracy. Parameters for generating exponents and new numerical data for some superheavy elements are also presented

  5. Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

    OpenAIRE

    Salvador Sedano, Pedro; Mayer, István

    2004-01-01

    The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones

  6. On the Nature of Bonding in Lone Pair ...pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations

    Czech Academy of Sciences Publication Activity Database

    Ran, Jiong; Hobza, Pavel

    2009-01-01

    Roč. 5, č. 4 (2009), s. 1180-1185. ISSN 1549-9618 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510 Institutional research plan: CEZ:AV0Z40550506 Keywords : lone pair...pi-electron complexes * nature of bonding * CCSD(T)/ complete basis set limit calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.804, year: 2009

  7. Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets

    OpenAIRE

    De Silva, Piotr; Wesolowski, Tomasz Adam

    2012-01-01

    Within the linear combination of atomic orbitals (LCAO) approximation, one can distinguish two different Kohn-Sham potentials. One is the potential available numerically in calculations, and the other is the exact potential corresponding to the LCAO density. The latter is usually not available, but can be obtained from the total density by a numerical inversion procedure or, as is done here, analytically using only one LCAO Kohn-Sham orbital. In the complete basis-set limit, the lowest-lying ...

  8. Convergence of Breit-Pauli spin-orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

    International Nuclear Information System (INIS)

    Systematic sequences of basis sets are used to calculate the spin-orbit splittings of the halogen atoms F, Cl, and Br in the framework of first-order perturbation theory with the Breit-Pauli operator and internally contracted configuration interaction wave functions. The effects of both higher angular momentum functions and the presence of tight functions are studied. By systematically converging the one-particle basis set, an unambiguous evaluation of the effects of correlating different numbers of electrons in the Cl treatment is carried out. Correlation of the 2p-electrons in chlorine increases the spin-orbit splitting by ∼80 cm-1, while in bromine we observe incremental increases of 130, 145, and 93 cm-1, when adding the 3d, 3p, and 2p electrons to the set of explicitly correlated electrons, respectively. For fluorine and chlorine the final basis set limit, all-electrons correlated results match the experimentally observed spin-orbit splittings to within ∼5 cm-1, while for bromine the Breit-Pauli operator underestimates the splitting by about 100 cm-1. More extensive treatment of electron correlation results in only a slight lowering of the spin-orbit matrix elements. Thus, the discrepancy for bromine is proposed to arise from the nonrelativistic character of the underlying wave function. (c) 2000 American Institute of Physics

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

    Science.gov (United States)

    Kolmann, Stephen J.; Jordan, Meredith J. T.

    2010-02-01

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

  10. 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...

  11. Functionalization and fragmentation during ambient organic aerosol aging: application of the 2-D volatility basis set to field studies

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2012-04-01

    Full Text Available Multigenerational oxidation chemistry of atmospheric organic compounds and its effects on aerosol loadings and chemical composition is investigated by implementing the Two-Dimensional Volatility Basis Set (2-D-VBS in a Lagrangian host chemical transport model. Three model formulations were chosen to explore the complex interactions between functionalization and fragmentation processes during gas-phase oxidation of organic compounds by the hydroxyl radical. The base case model employs a conservative transformation by assuming a reduction of one order of magnitude in effective saturation concentration and an increase of oxygen content by one or two oxygen atoms per oxidation generation. A second scheme simulates functionalization in more detail using group contribution theory to estimate the effects of oxygen addition to the carbon backbone on the compound volatility. Finally, a fragmentation scheme is added to the detailed functionalization scheme to create a functionalization-fragmentation parameterization. Two condensed-phase chemistry pathways are also implemented as additional sensitivity tests to simulate (1 heterogeneous oxidation via OH uptake to the particle-phase and (2 aqueous-phase chemistry of glyoxal and methylglyoxal. The model is applied to summer and winter periods at three sites where observations of organic aerosol (OA mass and O:C were obtained during the European Integrated Project on Aerosol Cloud Climate and Air Quality Interactions (EUCAARI campaigns. The base case model reproduces observed mass concentrations and O:C well, with fractional errors (FE lower than 55% and 25%, respectively. The detailed functionalization scheme tends to overpredict OA concentrations, especially in the summertime, and also underpredicts O:C by approximately a factor of 2. The detailed functionalization model with fragmentation agrees well with the observations for OA concentration, but still underpredicts O:C. Both heterogeneous oxidation and

  12. Functionalization and fragmentation during ambient organic aerosol aging: application of the 2-D volatility basis set to field studies

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2012-11-01

    Full Text Available Multigenerational oxidation chemistry of atmospheric organic compounds and its effects on aerosol loadings and chemical composition is investigated by implementing the Two-Dimensional Volatility Basis Set (2-D-VBS in a Lagrangian host chemical transport model. Three model formulations were chosen to explore the complex interactions between functionalization and fragmentation processes during gas-phase oxidation of organic compounds by the hydroxyl radical. The base case model employs a conservative transformation by assuming a reduction of one order of magnitude in effective saturation concentration and an increase of oxygen content by one or two oxygen atoms per oxidation generation. A second scheme simulates functionalization in more detail using group contribution theory to estimate the effects of oxygen addition to the carbon backbone on the compound volatility. Finally, a fragmentation scheme is added to the detailed functionalization scheme to create a functionalization-fragmentation parameterization. Two condensed-phase chemistry pathways are also implemented as additional sensitivity tests to simulate (1 heterogeneous oxidation via OH uptake to the particle-phase and (2 aqueous-phase chemistry of glyoxal and methylglyoxal. The model is applied to summer and winter periods at three sites where observations of organic aerosol (OA mass and O:C were obtained during the European Integrated Project on Aerosol Cloud Climate and Air Quality Interactions (EUCAARI campaigns. The base case model reproduces observed mass concentrations and O:C well, with fractional errors (FE lower than 55% and 25%, respectively. The detailed functionalization scheme tends to overpredict OA concentrations, especially in the summertime, and also underpredicts O:C by approximately a factor of 2. The detailed functionalization model with fragmentation agrees well with the observations for OA concentration, but still underpredicts O:C. Both heterogeneous oxidation and

  13. Selection effects in producer-price setting

    OpenAIRE

    Carlsson, Mikael

    2014-01-01

    We use micro data on product prices linked to information on the firms that set them to test for selection effects (state dependence) in micro-level producer pricing. In contrast to using synthetic data from a canonical menu-cost model, we fi…nd very weak, if any, micro-level selection effects when running price change probability regressions on actual data. Moreover, when fi…tting a model that nests both time- and state-dependent elements (the CalvoPlus model of Nakamura and Steinsson,2010) ...

  14. Selection effects in producer-price setting

    OpenAIRE

    Carlsson, Mikael

    2014-01-01

    We use micro data on product prices linked to information on the firms that set them to test for selection effects (state dependence) in micro-level producer pricing. In contrast to using synthetic data from a canonical Menu-Cost model, we find very weak, if any, micro-level selection effects when running price change probability regressions on actual data. Also, fitting a model that nests both time- and state-dependent elements (the CalvoPlus model of Nakamura and Steinsson, 2010), the param...

  15. 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...

  16. The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data

    International Nuclear Information System (INIS)

    We present a powerful new technique for the extrapolation of ab initio data based on many-body decompositions. Using the new methodology and subtle modifications of the standard correlation consistent basis sets, the H+H2 barrier height is estimated at 9.603 kcal/mol with a precision of about 0.003 kcal/mol; this extremely accurate result is all the more striking as it can be obtained using basis sets no larger than aug-cc-pVQZ. The method is also used to yield highly accurate energies for the H+H2 system on a grid of points previously calculated by quantum Monte Carlo. The three-body energy, summed with exact one- and two-body energies, is observed to yield a useful approximate lower bound for the total energy. The highly accurate energies afforded by this method can also be used to assess the accuracy of previously calculated data that has been used to construct potential energy surfaces. As an example, we make a detailed comparison between the new results and the quantum Monte Carlo results for H+H2. copyright 1999 American Institute of Physics

  17. 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.

  18. 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

  19. 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

  20. 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.

  1. 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)

  2. 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...

  3. 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.

  4. 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

  5. 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.

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

    Directory of Open Access Journals (Sweden)

    Claudio Amovilli

    2016-02-01

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

  7. 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.

  8. 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).

  9. 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

  10. Effective Mentoring in the Clinical Setting.

    Science.gov (United States)

    Shellenbarger, Teresa; Robb, Meigan

    2016-04-01

    This article is one in a series on the roles of adjunct clinical faculty and preceptors, who teach nursing students and new graduates to apply knowledge in clinical settings. This article describes mentoring strategies clinical instructors and preceptors can use to help ease novice nurses' transition to practice. PMID:27011145

  11. Molecular Basis for Certain Neuroprotective Effects of Thyroid Hormone

    Directory of Open Access Journals (Sweden)

    Paul Davis

    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.

  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; Sauer, Stephan P. A.

    2013-01-01

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

  13. 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...

  14. 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

    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......) approach for the vibrational corrections. As basis sets the correlation consistent basis sets cc-pVXZ, aug-ccpVXZ, cc-pCVXZ and aug-cc-pCVXZ with X = D, T, Q, 5, 6 and the polarization consistent basis sets aug-pc-n and aug-pcS-n with n = 1, 2, 3, 4 were employed. Our results show, that basis set...

  15. 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

  16. 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…

  17. Universal gaussian and Slater-type basis sets for atoms He to Ar based on an integral version of the Hartree-Fock equations

    International Nuclear Information System (INIS)

    The Griffin-Hill-Wheeler-Hartree-Fock equations are applied to generate universal gaussian and Slater-type basis sets for the title atoms. The results for the energies compare competitively with atom-optimized calculations at a very low computational cost. (author)

  18. An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules

    International Nuclear Information System (INIS)

    Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B2, C2, BeO, Cn-, LiF, N2, CO, BF, NO+, O2, and F2. At the Hartree-Fock (HP), second-order Moeller-Plesset (MP2), fourth-order Moeller-Plesset (MP4), and density functional theory (DFT) levels, the dipole moments, bond lengths, and harmonic vibrational frequencies were studied, and at the MP2, MP4, and DFT levels, the dissociation energies were evaluated and compared with the corresponding experimental values and with values obtained using other contracted Gaussian basis sets and numerical HF calculations. For all diatomic molecules studied, the differences between the total energies, obtained with the largest contracted basis set [6s5p3d1f], and those calculated with the numerical HF methods were always less than 3.2 mhartree

  19. 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

  20. 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...

  1. 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.

  2. 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.)

  3. Transformations on Data Sets and Their Effects on Descriptive Statistics

    Science.gov (United States)

    Fox, Thomas B.

    2005-01-01

    The activity asks students to examine the effects on the descriptive statistics of a data set that has undergone either a translation or a scale change. They make conjectures relative to the effects on the statistics of a transformation on a data set and then they defend their conjectures and deductively verify several of them.

  4. 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.

  5. Theoretical basis of the community effect in development

    Directory of Open Access Journals (Sweden)

    Kuttler Celine

    2011-04-01

    Full Text Available Abstract Background Genetically identical cells often show significant variation in gene expression profile and behaviour even in the same physiological condition. Notably, embryonic cells destined to the same tissue maintain a uniform transcriptional regulatory state and form a homogeneous cell group. One mechanism to keep the homogeneity within embryonic tissues is the so-called community effect in animal development. The community effect is an interaction among a group of many nearby precursor cells, and is necessary for them to maintain tissue-specific gene expression and differentiate in a coordinated manner. Although it has been shown that the cell-cell communication by a diffusible factor plays a crucial role, it is not immediately obvious why a community effect needs many cells. Results In this work, we propose a model of the community effect in development, which consists in a linear gene cascade and cell-cell communication. We examined the properties of the model theoretically using a combination of stochastic and deterministic modelling methods. We have derived the analytical formula for the threshold size of a cell population that is necessary for a community effect, which is in good agreement with stochastic simulation results. Conclusions Our theoretical analysis indicates that a simple model with a linear gene cascade and cell-cell communication is sufficient to reproduce the community effect in development. The model explains why a community needs many cells. It suggests that the community's long-term behaviour is independent of the initial induction level, although the initiation of a community effect requires a sufficient amount of inducing signal. The mechanism of the community effect revealed by our theoretical analysis is analogous to that of quorum sensing in bacteria. The community effect may underlie the size control in animal development and also the genesis of autosomal dominant diseases including tumorigenesis.

  6. Development of neural basis for chinese orthographic neighborhood size effect.

    Science.gov (United States)

    Zhao, Jing; Li, Qing-Lin; Ding, Guo-Sheng; Bi, Hong-Yan

    2016-02-01

    The brain activity of orthographic neighborhood size (N size) effect in Chinese character naming has been studied in adults, meanwhile behavioral studies have revealed a developmental trend of Chinese N-size effect in developing readers. However, it is unclear whether and how the neural mechanism of N-size effect changes in Chinese children along with development. Here we address this issue using functional magnetic resonance imaging. Forty-four students from the 3(rd) , 5(th) , and 7(th) grades were scanned during silent naming of Chinese characters. After scanning, all participants took part in an overt naming test outside the scanner, and results of the naming task showed that the 3(rd) graders named characters from large neighborhoods faster than those from small neighborhoods, revealing a facilitatory N-size effect; the 5(th) graders showed null N-size effect while the 7(th) graders showed an inhibitory N-size effect. Neuroimaging results revealed that only the 3(rd) graders exhibited a significant N-size effect in the left middle occipital activity, with greater activation for large N-size characters. Results of 5(th) and 7(th) graders showed significant N-size effects in the left middle frontal gyrus, in which 5(th) graders induced greater activation in large N-size condition than in small N-size condition, while 7(th) graders exhibited an opposite effect which was similar to the adult pattern reported in a previous study. The current findings suggested the transition from broadly tuned to finely tuned orthographic representation with reading development, and the inhibition from neighbors' phonology for higher graders. Hum Brain Mapp 37:632-647, 2016. © 2015 Wiley Periodicals, Inc. PMID:26777875

  7. 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...

  8. An Effective Numerical Procedure to Determine Saddle-Type Unstable Invariant Limit Sets in Nonlinear Systems

    International Nuclear Information System (INIS)

    A new technique that can efficiently approximate the attracting set of a nonlinear dynamical system is proposed under the framework of point mapping with the cell reference method. With the aid of the approximated attracting set, the difficulties encountered by the PIM-triple method and bisection procedure in finding trajectories on the stable manifolds of chaotic saddles in basins of attraction and on basin boundaries can be overcome well. On the basis of this development, an effective method to determine saddle-type invariant limit sets of nonlinear dynamical systems can be devised. Examples are presented for the purposes of illustration and to demonstrate the capabilities of the proposed method. (general)

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

    Science.gov (United States)

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

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms. PMID:26203010

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

    International Nuclear Information System (INIS)

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

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

    Science.gov (United States)

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

    2015-07-01

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

  12. 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...

  13. 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

    2015-01-01

    Abstract 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

  14. 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

  15. 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.

  16. The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit.

    Science.gov (United States)

    Petersson, George A; Malick, David K; Frisch, Michael J; Braunstein, Matthew

    2006-07-28

    Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N(2) with the sequence of n-tuple-zeta augmented polarized (nZaP) basis sets (n=2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e(-),8orb)-CISD/3ZaP calculations gives the R(e), omega(e), omega(e)X(e), T(e), and D(e) for these eight states with rms errors of 0.0006 Angstrom, 4.43 cm(-1), 0.35 cm(-1), 0.063 eV, and 0.018 eV, respectively. PMID:16942134

  17. Self-Reinforcement Effects: An Artifact of Social Standard Setting?

    Science.gov (United States)

    Hayes, Steven C.

    1985-01-01

    Two studies involving college students examined mechanisms responsible for observed self-reinforcement effects. Results seemed to support the view that self-reinforcement procedures work by setting a socially available standard against which performance can be evaluated. (CL)

  18. Estimating the importance of multi-phase processing on secondary organic aerosol based on a functional-group resolving volatility basis set approach

    Science.gov (United States)

    Knote, C. J.; Hodzic, A.; Aumont, B.; Madronich, S.

    2014-12-01

    Traditional understanding views secondary organic aerosol (SOA) formation in the atmosphere as continuous gas-phase oxidation of precursors such as isoprene, aromatics or alkanes. Recent research found that these oxidation products are also highly water soluble. It is further understood that the liquid-phase of cloud droplets as well as deliquesced particles could mediate SOA formation through chemistry in the aqueous-phase. While the effect of multi-phase processing has been studied in detailed for specific compounds like glyoxal or methylglyoxal, an integrated approach that considers the large number of individual compounds has been missing due to the complexity involved. In our work we explore the effects of multi-phase processing on secondary organic aerosol from an explicit modeling perspective.Volatility and solubility determine in which phase a given molecule will be found under given atmospheric conditions. Volatility has already been used to simplify the description of SOA formation in the gas-phase in what became known as the Volatility Basis Set approach (VBS). Compounds contributing to SOA formation are grouped by volatility and then treated as a whole. A number of studies extended the VBS by adding a second dimension like oxygen to carbon ratio or the mean oxidation state. In our work we use functional groups as second dimension.Using explicit oxidation chemistry modeling (GECKO-A) we derive SOA yields as well as their composition in terms of functional groups for commonly used precursors. We then investigate the effect of simply partitioning functional-group specific organic mass into cloud droplets and deliquesced aerosol based on their estimated solubility. Finally we apply simple chemistry in the aqueous-phase and relate changes in functional groups to changes in volatility and subsequent changes in partitioning between gas- and aerosol-phase.In our presentation we will explore the sensitivites of the multi-phase system in a box model setting with

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

    Directory of Open Access Journals (Sweden)

    Joshi H

    2006-01-01

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

  20. All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size.

    Science.gov (United States)

    Evarestov, R A; Losev, M V

    2009-12-01

    For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in ab initio frozen phonon calculations on LiF crystal. Helmann-Feynman forces over atomic displacements are found in all-electron calculations with the localized atomic functions (LCAO) basis using CRYSTAL06 program. The Parlinski-Li-Kawazoe method and FROPHO program are used to calculate the dynamical matrix and phonon frequencies of the supercells. For fcc lattice, it is demonstrated that use of the full supercell space group (including the supercell inner translations) enables to reduce essentially the number of the displacements under consideration. For Hartree-Fock (HF), PBE and hybrid PBE0, B3LYP, and B3PW exchange-correlation functionals the atomic basis set optimization is performed. The supercells up to 216 atoms (3 x 3 x 3 conventional unit cells) are considered. The phonon frequencies using the supercells of different size and shape are compared. For the commensurate with supercell k-points the best agreement of the theoretical results with the experimental data is found for B3PW exchange-correlation functional calculations with the optimized basis set. The phonon frequencies at the most non-commensurate k-points converged for the supercell consisting of 4 x 4 x 4 primitive cells and ensures the accuracy 1-2% in the thermodynamic properties calculated (the Helmholtz free energy, entropy, and heat capacity at the room temperature). PMID:19382176

  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. Unintended effects in settings-based health promotion.

    Science.gov (United States)

    Mittelmark, Maurice B

    2014-11-01

    The settings-based approach to health promotion (HP) employs a social ecological (SE) framework to integrate HP into the usual activities of the setting and to increase the setting's support for healthy choices. The SE approach calls for systems thinking to account for the inextricable relationship between people, their behaviour and their environment. Knowledge about a setting can be used to mobilise people to participate in HP, to optimise success by taking into account the local context, and to anticipate and avoid barriers to success. In other words, the SE approach aims to help HP reach its goals for better health, established in concert with community needs and wishes. Yet, the focus on HP goals may detract attention from how intervention may have unanticipated, and even untoward effects on the setting. There is much evidence from classical ecological research that well-meaning interventions have unintended effects. Biology is so tuned to the possibility that the study of unintended effects is integral to the field. There is some evidence--but much less--that HP also has unexpected, deleterious effects. The evidence is limited because of neglect; the subject of unintended effects is only of peripheral interest in HP. This is a call for a more robust SE approach, in which frameworks used to guide settings-based HP are augmented so as to be concerned with planned effects, and also unplanned effects. What can be done to more responsibly monitor, document and report the full panoply of our effects, including detecting and preventing untoward effects? PMID:25416569

  3. Effect of cluster sets on plyometric jump power.

    Science.gov (United States)

    Moreno, Steven D; Brown, Lee E; Coburn, Jared W; Judelson, Daniel A

    2014-09-01

    Cluster sets may lead to enhanced power (PW) production by allowing for partial recovery. The purpose of this study was to determine the effects of cluster sets vs. traditional sets on plyometric jump PW, ground reaction force, take-off velocity (TOV), and jump height (JH). Twenty-six recreationally trained college men completed 3 testing sessions, which involved performing repeated body-weight (BW) plyometric squat jumps across 3 different set configurations: traditional (2 sets of 10 with 90-second rest between sets), cluster 1 (4 sets of 5 with 30-second rest between sets), and cluster 2 (10 sets of 2 with 10-second rest between sets). Ground reaction force results demonstrated no interaction or main effect for condition, but there was a significant (p ≤ 0.05) main effect for repetition, where repetition 1 was significantly less than repetitions 3-5, 7-10, 12-15, and 17-20. For TOV, PW, and JH, there were significant interactions. Take-off velocity resulted in the following: Traditional, repetition 1 was significantly greater than repetitions 7-10 and 17-20, but was significantly less than repetition 13; cluster 1, repetition 1 was significantly less than repetitions 2-5; and cluster 2, there were no significant differences. Power resulted in the following: Traditional, repetition 1 was significantly greater than repetitions 4-10 and 14-20; cluster 1, repetition 1 was significantly greater than repetitions 7-10 and 12-20; and cluster 2, repetition 1 was significantly greater than repetitions 3, 6-18, and 20. Jump height resulted in the following: Traditional, repetition 1 was significantly greater than repetitions 18-20, but was significantly less than repetitions 3 and 13. For cluster 1 and cluster 2, there were no significant differences. These results demonstrate that cluster sets, specifically 10 sets of 2, allow for a greater maintenance of PW, TOV, and JH compared with a traditional 2 sets of 10 when performing repeated BW plyometric squat jumps. A lack

  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. SCF DVM-Xα with basis set of numerical Hartree-Fock functions and its applications to MoF6, WF6, and UF6

    International Nuclear Information System (INIS)

    A self-consistent version of the discrete variational method is described based on the use of numerical LCAO basis functions obtained as solutions of the Hartree-Fock equations for free atoms. Sets of single-zeta Slater function are applied to approximate atomic densities further employed in the calculations of the Coulomb potential. The computer programs realizing this approach have been written and utilized to calculated electronic structures of molybdenum, tungsten and uranium hexafluorides. The ionization potentials calculated are in good quantitative agreement with experimental data. The deviations of the calculated valence state IP's from those determined by photoelectron spectroscopy do not exceed 1 eV. (orig.)

  6. 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.

  7. 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.

  8. Core excitation effects in halo nuclei using a transformed oscillator basis

    International Nuclear Information System (INIS)

    A recent generalization of the Transformed Harmonic Oscillator basis, intended to consider core excitations in the structure of one nucleon halo nuclei, is applied to the break up of 11Be. The reaction studied is 11Be+208Pb at 69 MeV/nucleon. The experimental set up is designed to ensure pure dipole Coulomb excitations. Making use of the Equivalent Photon Method and the electromagnetic transition probabilities obtained with the transformed oscillator basis, a relevant contribution of the quadrupole excitations of the core is found. The inclusion of core excitations is, therefore, necessary for the correct extraction of the dipole electromagnetic transition probability of halo nuclei.

  9. 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

  10. 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.

  11. Effect of transporting saltstone samples prior to set

    International Nuclear Information System (INIS)

    The Saltstone Sampling and Analyses Plan provides a basis for the quantity (and configuration) of saltstone grout samples required for conducting a study directed towards correlation of the Performance Assessment (PA) related properties of field-emplaced samples and samples processed and cured in the laboratory. The testing described in the saltstone sampling and analyses plan will be addressed in phases. The initial testing (Phase I) includes collecting samples from the process room in the Saltstone Production Facility (SPF) and transporting them to Savannah River National Laboratory (SRNL) where they will cure under a temperature profile that mimics the temperature in the Saltstone Disposal Unit (SDU) and then be analyzed. SRNL has previously recommended that after the samples of fresh (uncured) saltstone are obtained from the SPF process room, they are allowed to set prior to transporting them to SRNL for curing. The concern was that if the samples are transported before they are set, the vibrations during transport may cause artificial delay of structure development which could result in preferential settling or segregation of the saltstone slurry. However, the results of this testing showed there was no clear distinction between the densities of the cylinder sections for any of the transportation scenarios tested (1 day, 1 hour, and 0 minutes set time prefer to transportation). The bottom section of each cylinder was the densest for each transportation scenario, which indicates some settling in all the samples. Triplicate hydraulic conductivity measurements on samples from each set of time and transportation scenarios indicated that those samples transported immediately after pouring had the highest hydraulic conductivity. Conversely, samples that were allowed to sit for an hour before being transported had the lowest hydraulic conductivity. However, the hydraulic conductivities of all three samples fell within an acceptable range. Based on the cured property

  12. 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.

  13. 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.

  14. Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

    International Nuclear Information System (INIS)

    We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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 ...

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

    Science.gov (United States)

    Richard, Ryan M; Marshall, Michael S; Dolgounitcheva, O; Ortiz, J V; Brédas, Jean-Luc; Marom, Noa; Sherrill, C David

    2016-02-01

    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. PMID:26731487

  1. Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.

    Science.gov (United States)

    Lee, Hee-Seung; Tuckerman, Mark E

    2008-12-14

    An efficient computational approach to perform Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations under cluster (free) boundary conditions is presented. The general approach builds upon a recent real-space CPAIMD formalism using discrete variable representation (DVR) basis sets [Y. Liu et al., Phys. Rev. B 12, 125110 (2003); H.-S. Lee and M. E. Tuckerman, J. Phys. Chem. A 110, 5549 (2006)]. In order to satisfy cluster boundary conditions, a DVR based on sinc functions is utilized to expand the Kohn-Sham orbitals and electron density. Poisson's equation is solved in order to calculate the Hartree potential via an integral representation of the 1/r singularity. Excellent convergence properties are achieved with respect to the number of grid points (or DVR functions) and the size of the simulation cell. A straightforward implementation of the present approach leads to near linear scaling [O(N(4/3))] of the computational cost with respect to the system size (N) for the solution of Poisson's equation. The accuracy and stability of CPAIMD simulations based on sinc DVR are tested for a model problem as well as for N(2) and a water dimer. PMID:19071908

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  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. Effects of "Status Sets" on Rotter's Locus of Control Scale

    Science.gov (United States)

    Bailey, Kent G.; Davidson, Kay M.

    1978-01-01

    Subjects were given sets based on varying levels of social class to determine susceptibility of Internal-External Locus of Control Scale (I-E) scores to situationally induced frames of reference. College students (N=90) took the I-E scale twice. Present results are that the I-E scale may be subject to faking. (Author)

  11. 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…

  12. Trigonometric Basis Set Functions: Their Application to the C-H Stretching and Deformation Motions of Benzene and to Orbital Symmetry

    Science.gov (United States)

    Bor, G.; Kettle, Sidney F. A.

    1999-12-01

    The unifying power of the use of trigonometric basis functions in group character tables is demonstrated. Additionally, these functions provide a simple way of generating pictures of symmetry coordinates. This is illustrated for the in-plane stretch and out-of-plane deformation motions of the C-H bonds in benzene. Their application to orbital symmetry applications is also indicated.

  13. 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

  14. What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10)

    Czech Academy of Sciences Publication Activity Database

    Li, F.; Wang, L.; Zhao, J.; Xie, J. R. H.; Riley, Kevin Eugene; Chen, Z.

    2011-01-01

    Roč. 130, 2/3 (2011), s. 341-352. ISSN 1432-881X Institutional research plan: CEZ:AV0Z40550506 Keywords : water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.162, year: 2011

  15. Mind-set Matters: Exercise and the Placebo Effect

    OpenAIRE

    Langer, Ellen; Crum, Alia J.

    2007-01-01

    In a study testing whether the relationship between exercise and health is moderated by one's mind-set, 84 female room attendants working in seven different hotels were measured on physiological health variables affected by exercise. Those in the informed condition were told that the work they do (cleaning hotel rooms) is good exercise and satisfies the Surgeon General's recommendations for an active lifestyle. Examples of how their work was exercise were provided. Subjects in the control gro...

  16. 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

  17. 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

  18. 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

  19. Evaluation of the separate effects tests (SET) validation matrix

    International Nuclear Information System (INIS)

    This work is the result of a one year extended mandate which has been given by the CSNI on the request of the PWG 2 and the Task Group on Thermal Hydraulic System Behaviour (TG THSB) in late 1994. The aim was to evaluate the SET validation matrix in order to define the real needs for further experimental work. The statistical evaluation tables of the SET matrix provide an overview of the data base including the parameter ranges covered for each phenomenon and selected parameters, and questions posed to obtain answers concerning the need for additional experimental data with regard to the objective of nuclear power plant safety. A global view of the data base is first presented focussing on areas lacking in data and on hot topics. A new systematic evaluation has been done based on the authors technical judgments and giving evaluation tables. In these tables, global and indicative information are included. Four main parameters have been chosen as the most important and relevant parameters: a state parameter given by the operating pressure of the tests, a flow parameter expressed as mass flux, mass flow rate or volumetric flow rate in the tests, a geometrical parameter provided through a typical dimension expressed by a diameter, an equivalent diameter (hydraulic or heated) or a cross sectional area of the test sections, and an energy or heat transfer parameter given as the fluid temperature, the heat flux or the heat transfer surface temperature of the tests

  20. 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

  1. Large basis space effects in electron scattering form factors of light nuclei

    International Nuclear Information System (INIS)

    Large basis space projected Hartree-Fock wave functions have been used to calculate the longitudinal and transverse (electric) form factors from the excitations of 21+ and 41+ states in 12C, 20Ne and 24Mg. The results obtained by use of such large basis space models of structure are compared with limited basis space (Shell model) predictions to show how diverse momentum transfer dependent corrections can be. 9 refs., 4 figs.,

  2. Light attenuation - a more effective basis for the management of fine suspended sediment than mass concentration?

    Science.gov (United States)

    Davies-Colley, Robert J; Ballantine, Deborah J; Elliott, Sandy H; Swales, Andrew; Hughes, Andrew O; Gall, Mark P

    2014-01-01

    Fine sediment continues to be a major diffuse pollution concern with its multiple effects on aquatic ecosystems. Mass concentrations (and loads) of fine sediment are usually measured and modelled, apparently with the assumption that environmental effects of sediment are predictable from mass concentrations. However, some severe impacts of fine sediment may not correlate well with mass concentration, notably those related to light attenuation by suspended particles. Light attenuation per unit mass concentration of suspended particulate matter in waters varies widely with particle size, shape and composition. Data for suspended sediment concentration, turbidity and visual clarity (which is inversely proportional to light beam attenuation) from 77 diverse New Zealand rivers provide valuable insights into the mutual relationships of these quantities. Our analysis of these relationships, both across multiple rivers and within individual rivers, supports the proposition that light attenuation by fine sediment is a more generally meaningful basis for environmental management than sediment mass. Furthermore, optical measurements are considerably more practical, being much cheaper (by about four-fold) to measure than mass concentrations, and amenable to continuous measurement. Mass concentration can be estimated with sufficient precision for many purposes from optical surrogates locally calibrated for particular rivers. PMID:24804661

  3. Polarity correspondence effect between loudness and lateralized response set

    OpenAIRE

    Chang, Seah; Cho, Yang Seok

    2015-01-01

    Performance is better when a high pitch tone is associated with an up or right response and a low pitch tone with a down or left response compared to the opposite pairs, which is called the spatial-musical association of response codes effect. The current study examined whether polarity codes are formed in terms of the variation in loudness. In Experiments 1 and 2, in which participants performed a loudness-judgment task and a timbre-judgment task respectively, the correspondence effect was o...

  4. 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)

  5. 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…

  6. Effectiveness of Assertive Discipline in a Rural Setting.

    Science.gov (United States)

    Ferre, Victor; Ferre, Louise

    1991-01-01

    Assertive discipline can help teachers develop more consistent and effective communication strategies for influencing student behavior. Over a nine-week period, two teachers using assertive discipline reduced the off-task and disruptive behavior of a male kindergarten student by defining behavioral limits and providing positive and negative…

  7. The Effects of Conjoint Behavioral Consultation in Early Childhood Settings

    Science.gov (United States)

    Sheridan, Susan M.; Clarke, Brandy L.; Knoche, Lisa L.; Edwards, Carolyn Pope

    2006-01-01

    Conjoint behavioral consultation (CBC) is an ecological model of service delivery that brings together parents and educators to collaboratively address shared concerns for a child. This study provides exploratory data investigating the effects of CBC on home and school concerns for 48 children aged 6 and younger. Single-subject methods were used…

  8. 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…

  9. 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.

  10. 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...

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. Exploring the neural basis of real-life joint action: measuring brain activation during joint table setting with functional near-infrared spectroscopy (fNIRS

    Directory of Open Access Journals (Sweden)

    Johanna Egetemeir

    2011-09-01

    Full Text Available Many everyday life situations require two or more individuals to execute actions together. Assessing brain activation during naturalistic tasks to uncover relevant processes underlying such real-life joint action situations has remained a methodological challenge. In the present study, we introduce a novel joint action paradigm that enables the assessment of brain activation during real-life joint action tasks using functional near-infrared spectroscopy (fNIRS. We monitored brain activation of participants who coordinated complex actions with a partner sitting opposite them. Participants performed table-setting tasks, either alone (solo action or in cooperation with a partner (joint action, or they observed the partner performing the task (action observation. Comparing joint action and solo action revealed stronger activation (higher [oxy-Hb]-concentration during joint action in a number of areas. Among these were areas in the inferior parietal lobule (IPL that additionally showed an overlap of activation during action observation and solo action. Areas with such a close link between action observation and action execution have been associated with action simulation processes. The magnitude of activation in these IPL areas also varied according to joint action type and its respective demand on action simulation. The results validate fNIRS as an imaging technique for exploring the functional correlates of interindividual action coordination in real-life settings and suggest that coordinating actions in real-life situations requires simulating the actions of the partner.

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

    Directory of Open Access Journals (Sweden)

    Nirmal Sukul

    2012-09-01

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

  17. 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…

  18. 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…

  19. 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.

  20. 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.

  1. Simulation of the particle drift and trapping in a toroidal magnetic trap on the basis of the Newton-Lorentz equation of motion and drift equation set

    International Nuclear Information System (INIS)

    The drift resonance of a charged particle moving in the toroidal spiral magnetic field with a magnetic excitation and the particle trapping effect on the heterogeneities of the toroidal spiral magnetic field are studied. The composition of two approaches: the solution of the system of the drift equations and the Newton-Lorentz exact equations is carried out. It is shown that by the drift resonance description there is a good quantitative agreement of the two approaches; by the trapped particle motion description there exists a qualitative agreement

  2. Setting the stage for electron transfer: Molecular basis of ABTS-binding to four laccases from Trametes versicolor at variable pH and protein oxidation state

    DEFF Research Database (Denmark)

    Christensen, Niels Johan; Kepp, Kasper Planeta

    2014-01-01

    and activity for unknown reasons, and are thus useful probes of stability-function trade-offs relevant to protein engineering. We report here the first systematic comparison of ABTS-binding to different proteins, i.e. the four isoforms of Trametes versicolor, using a combination of sequence clustering...... the four T. versicolor isoforms belonging to separate classes. The T1 oxidation state had minor effect on ABTS binding, whereas the protonation state of Asp206 was important, consistent with site-directed mutagenesis studies. The absence of active poses for the δ-isoform agrees with its large Km...

  3. 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

  4. 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

  5. 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

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

    International Nuclear Information System (INIS)

    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-tilde,q-tilde') of the rank K representing contribution from different dissociation mechanisms including possible radial and Coriolis nonadiabatic transitions, coherent effects, and the rotation of the recoil axis. In the absence of the Coriolis interactions, the obtained results are equivalent to the earlier published ones. The angle-recoil dependence of the photofragment state multipoles for an arbitrary photolysis reaction is derived. As shown, the polarization of the photofragments in the photolysis of a diatomic or a polyatomic molecule can be described in terms of the anisotropy parameters irrespective of the photodissociation mechanism

  7. Meta-analysis of choice set generation effects on route choice model estimates and predictions

    DEFF Research Database (Denmark)

    Prato, Carlo Giacomo

    2012-01-01

    modeling, but require them to generate choice sets by selecting a path generation technique and its parameters according to personal judgments. This paper proposes a methodology and an experimental setting to provide general indications about objective judgments for an effective route choice set generation....... Initially, path generation techniques are implemented within a synthetic network to generate possible subjective choice sets considered by travelers. Next, ‘true model estimates’ and ‘postulated predicted routes’ are assumed from the simulation of a route choice model. Then, objective choice sets 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...

  8. The Construal (In)compatibility Effect: The Moderating Role of a Creative Mind-Set

    OpenAIRE

    Xiaojing Yang; Torsten Ringberg; Huifang Mao; Laura A. Peracchio

    2011-01-01

    This research examines how consumers with a creative mind-set are persuaded by advertising claims construed at different levels (i.e., abstract vs. concrete ad claims). Across four experiments, we show that consumers with a creative mind-set are more persuaded by ad claims construed at a level incompatible with their mental construal, while ad claims construed at a level compatible with consumers’ mental construal are more effective for those who possess a less creative mind-set. We document ...

  9. 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...

  10. 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…

  11. 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…

  12. 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…

  13. The convex hull of a regular set of integer vectors is polyhedral and effectively computable

    CERN Document Server

    Finkel, Alain; 10.1016/j.ipl.2005.04.004

    2008-01-01

    Number Decision Diagrams (NDD) provide a natural finite symbolic representation for regular set of integer vectors encoded as strings of digit vectors (least or most significant digit first). The convex hull of the set of vectors represented by a NDD is proved to be an effectively computable convex polyhedron.

  14. 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…

  15. Differential Effects of Goal Setting and Value Reappraisal on College Women's Motivation and Achievement in Statistics

    Science.gov (United States)

    Acee, Taylor Wayne

    2009-01-01

    The purpose of this dissertation was to investigate the differential effects of goal setting and value reappraisal on female students' self-efficacy beliefs, value perceptions, exam performance and continued interest in statistics. It was hypothesized that the Enhanced Goal Setting Intervention (GS-E) would positively impact students'…

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

    Science.gov (United States)

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

    2014-01-01

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

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

    OpenAIRE

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

    2015-01-01

    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 ...

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

    LENUS (Irish Health Repository)

    Canning, Tom

    2011-01-01

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

  19. 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.

  20. 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...

  1. 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.

  2. 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.

  3. 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

  4. 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

  5. Differential GPS effectiveness in measuring area and perimeter in forested settings

    International Nuclear Information System (INIS)

    This study quantifies area and perimeter measurement errors, traverse times, recording intervals, and overall time and cost effectiveness for using a mapping-grade differential Global Positioning System (GPS) receiver in forested settings. We compared two configurations including one that maximized data collection productivity (position dilution of precision (PDOP) 20, signal to noise ratio (SNR 33), and minimum elevation mask 5°) and a second that involved traditional receiver settings that was designed to improve accuracies (PDOP 6, SNR 39, and minimum elevation mask 15°). We determined that averaging 30 positions and using the settings that maximized productivity was the most time effective combination of recording interval and settings. This combination of recording interval and settings proved slightly more cost effective than other traditional surveying methods such as a laser with digital compass and string box. Average absolute per cent area errors when averaging 30 positions and using maximum settings were 2.6% and average absolute per cent perimeter errors were 2.0%. These results should help forest resource professionals more effectively evaluate GPS techniques and receiver configurations. (paper)

  6. 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...... recommendations was used as intervention. The goal-setting group (n = 33) attended 12 weekly, one-hour goal-setting sessions, while the control group (n = 16) did not. A Danish version of the short form of the Achievement Motives Scale-Sport was tested with a confirmatory factor analysis and showed good fit. It...... was used to measure fear of failure at baseline, at the end of intervention and at follow-up, 12 weeks after intervention had ended. Results showed that in the goal-setting group, fear of failure decreased significantly from baseline to end of intervention, but increased again from end of intervention...

  7. 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

  8. 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.

  9. Potential future impact of a partially effective HIV vaccine in a southern African setting

    DEFF Research Database (Denmark)

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

    2014-01-01

    of a realistic future implementation scenario in resource limited settings. METHODS: An individual level model of HIV transmission, progression and the effect of antiretroviral therapy was used to predict the outcome to 2060 of introduction in 2025 of a partially effective vaccine with various...... public health goal....

  10. 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

  11. 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

  12. 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...

  13. 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...

  14. Final report on 'biological effects of tritium as a basis of research and development in nuclear fusion'

    International Nuclear Information System (INIS)

    The National Institute of Radiological Sciences, Japan, has undertaken a special study of ''biological effects of tritium as a basis of research and development in nuclear fusion'' over a 5-year period from April 1981 through March 1986. This is a final report, covering incorporation and metabolism of tritium, physical, chemical, and cellular effects of tritium, tritium damage to the mammalian tissue, and human exposure to tritium. The report is organized into five chapters, including ''Study of incorporation of tritium into the living body and its in vivo behavior''; ''Physical and chemical studies for the determination of relative biological effectiveness''; ''Analytical study on biological effects of tritium in cultured mammalian cells''; ''Study of tritium effects on the mammalian tissue, germ cells, and cell transformation''; and ''Changes in the hemopoietic stem cells and lymphocyte subsets in humans after exposure to some internal emitters''. (Namekawa, K.)

  15. 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.

  16. 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

  17. A Discrete Adapted Hierarchical Basis Solver For Radial Basis Function Interpolation

    CERN Document Server

    Castrillon-Candas, Julio Enrique; Eijkhout, Victor

    2011-01-01

    In this paper we develop a discrete Hierarchical Basis (HB) to efficiently solve the Radial Basis Function (RBF) interpolation problem with variable polynomial order. The HB forms an orthogonal set and is adapted to the kernel seed function and the placement of the interpolation nodes. Moreover, this basis is orthogonal to a set of polynomials up to a given order defined on the interpolating nodes. We are thus able to decouple the RBF interpolation problem for any order of the polynomial interpolation and solve it in two steps: (1) The polynomial orthogonal RBF interpolation problem is efficiently solved in the transformed HB basis with a GMRES iteration and a diagonal, or block SSOR preconditioner. (2) The residual is then projected onto an orthonormal polynomial basis. We apply our approach on several test cases to study its effectiveness, including an application to the Best Linear Unbiased Estimator regression problem.

  18. 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.

  19. The effects of brood ester pheromone on foraging behaviour and colony growth in apicultural settings

    OpenAIRE

    Peso, Marianne; Barron, Andrew

    2014-01-01

    Brood ester pheromone (BEP) is a pheromone emitted by developing larvae in a honey bee (Apis mellifera) colony. It has been shown to have multiple potential commercially beneficial effects on worker physiology and behaviour, but like other bee pheromones, its effects are likely context dependent. To better understand the utility of BEP treatment, we examined the effects of BEP treatment in an apicultural setting (using a SuperBoost BEP treatment) in two contexts: in newly established colonies...

  20. Theoretical basis of comfortable, tolerable and destructive effects of sounds and noise

    International Nuclear Information System (INIS)

    The methodology of theoretical base of sound dosimetry is offered. The physiological approach to a problem is considered, is constructed bio- and psychophysical model of sound effects on human hearing, and values of comfortable, tolerable and destructive sound pressure and establishment its maximal levels.

  1. 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

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

    International Nuclear Information System (INIS)

    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

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

    International Nuclear Information System (INIS)

    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.)

  4. 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.

  5. 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.)

  6. A possible gut microbiota basis for weight gain side effects of antipsychotic drugs

    OpenAIRE

    Joshi, Harshad; Parihar, Ankita; Jiao, Dazhi; Murali, Shwetha; Wild, David J

    2014-01-01

    Weight gain is a well-established side effect of both conventional and newer anti-psychotic drugs, but the cause is not well understood. Recent studies correlate obesity with the presence or absence of particular genetic sequences in the gut microbiota. We identified strong associations between protein targets of antipsychotics and microbiota sequences directly related to weight regulation in human body, leading to a potential metagenomic mechanism of action. Further experimental study is rec...

  7. 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...

  8. Molecular basis for the mutagenic and lethal effects of ultraviolet irradiation. Progress report

    International Nuclear Information System (INIS)

    Pathways of DNA repair in bacteria and mammalian cells. Progress is reported on the following studies: genetic control of incision and excision in Escherichia coli; effects of binding proteins on the repair process in vitro; location of endonuclease - uv-irradiated DNA complexes; identification of eukaryotic repair mechanisms; nuclear complementation in HeLa cells; enzyme isolation from repair syndrome skin fibroblasts; and expression of the E. coli - SV40 hybrid DNA

  9. 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...

  10. 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.

  11. Human suffering effects of nuclear tests at Semipalatinsk, Kazakhstan. Established on the basis of questionnaire surveys

    International Nuclear Information System (INIS)

    The main objective of the present paper is to explore the effects of radiation exposure on the inhabitants near the Semipalatinsk Nuclear Tests Site (SNTS), Kazakhstan. Our research team of the Research Institute for Radiation Biology and Medicine, Hiroshima University, started in 2002 to conduct a field research study using questionnaire surveys. The present paper attempts to clarify health effects and mental problems on the inhabitants by using our questionnaire surveys. Among the responses to our survey, the present paper focuses upon responses to the questions concerning their health and mental problems. The data in Semipalatinsk have been compared with the results obtained in a similar survey conducted by Hiroshima and Nagasaki cities. The results show: 33% of the residents replied that they felt bad or had very bad health conditions. 70% of the residents strongly recognized a causal relationship between their bad health conditions and the nuclear tests. The diseases that over 30% of respondents possessed are arthralgia/lower back pain/arthritis, high-blood pressure, heart disease and digestive system disease. Acute radiation injuries from 1949 to 1962 that over 20% of respondents experienced were headaches and general malaise. Concerning their mental condition, 22% of respondents felt easily frustrated and agitated and 21% experienced nightmare. (author)

  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. 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.

  14. Subliminal Priming of Motivational Orientation in Educational Settings: Effect on Academic Performance Moderated by Mindfulness

    OpenAIRE

    Radel, Rémi; Sarrazin, Philippe; Legrain, Pascal; Gobancé, Lucie

    2009-01-01

    Recent literature indicates that a motivational orientation can be unconsciously primed. This study examined whether motivational priming influences students' academic performance within an educational setting and whether this effect is moderated by students' degree of mindfulness. Two randomly assigned groups of students received an identical lesson. However, the teacher's slideshow contained different subliminal words according to the condition (autonomous vs. controlled motivation). Result...

  15. 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

  16. 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…

  17. 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…

  18. 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…

  19. Effects of Flexitime on Sick Leave, Vacation Leave, Anxiety, Performance, and Satisfaction in a Library Setting.

    Science.gov (United States)

    Saunders, Carol Stoak; Saunders, Russell

    1985-01-01

    Results of study using pretest and posttest control group design in public university library setting to study impact of flexitime indicate that: satisfaction with promotions decreased with significant effect, sick leaves decreased, average length of vacation leaves increased, and results were mixed on performance and approached significance for…

  20. 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...

  1. Effectiveness of Solution-Focused Brief Therapy in a School Setting

    Science.gov (United States)

    Franklin, Cynthia; Moore, Kelly; Hopson, Laura

    2008-01-01

    This study evaluated the effectiveness of solution-focused brief therapy with children who have classroom-related behavior problems within a school setting. Five to seven sessions of solution-focused brief therapy services were provided to 67 children, identified by school faculty and staff as needing assistance in solving behavior problems.…

  2. New angular quadrature sets: effect on the conditioning number of the LTSN two dimensional transport matrix

    International Nuclear Information System (INIS)

    The main objective of this work is to utilize a new angular quadrature sets based on Legendre and Chebyshev polynomials, and to analyse their effects on the number of LTSN matrix conditioning for the problem of discrete coordinates of neutron transport with two dimension cartesian geometry with isotropic scattering, and an energy group, in non multiplicative homogenous domains

  3. 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…

  4. Attributions and the Effects of Task Purpose and Goal Setting Strategies on Preschoolers' Compliance.

    Science.gov (United States)

    Bourg, Tammy M.; Liets, Lauren C.

    A study was conducted to determine the correspondence between the effects of task purposes and goal-setting strategies on preschoolers' unmonitored compliance, and their internal attributions for compliance. A total of 97 preschool children of 4-5 years of age participated in two 5-minute compliance tests that employed a resistance-to-distraction…

  5. An Exploration of the Effectiveness of an Audit Simulation Tool in a Classroom Setting

    Science.gov (United States)

    Zelin, Robert C., II

    2010-01-01

    The purpose of this study was to examine the effectiveness of using an audit simulation product in a classroom setting. Many students and professionals feel that a disconnect exists between learning auditing in the classroom and practicing auditing in the workplace. It was hoped that the introduction of an audit simulation tool would help to…

  6. Treatment of pediatric overweight: an examination of feasibility and effectiveness in an applied clinical setting

    Science.gov (United States)

    OBJECTIVE: To examine the effectiveness and feasibility of an evidence-based treatment for weight loss in children. METHODS: A total of 41 children who were overweight and their families were provided a modified version of the Traffic Light Diet (TLD) in an applied setting. Children who received tr...

  7. 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…

  8. 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.

  9. 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....

  10. 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.

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

    Directory of Open Access Journals (Sweden)

    H. Häberlein

    2005-06-01

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

  12. 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

  13. 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.

  14. 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.

  15. 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

  16. BWR NSSS design basis documentation

    International Nuclear Information System (INIS)

    programs that GE has participated in and describes the different options and approaches that have been used by various utilities in their design basis programs. Some of these variations deal with the scope and depth of coverage of the information, while others are related to the process (how the work is done). Both of these topics can have a significant effect on the program cost. Some insight into these effects is provided. The final section of the paper presents a set of lessons learned and a recommendation for an optimum approach to a design basis information program. The lessons learned reflect the knowledge that GE has gained by participating in design basis programs with nineteen domestic and international BWR owner/operators. The optimum approach described in this paper is GE's attempt to define a set of information and a work process for a utility/GE NSSS Design Basis Information program that will maximize the cost effectiveness of the program for the utility. (

  17. 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.

  18. Effects on fatigue life of gate valves due to higher torque switch settings during operability testing

    International Nuclear Information System (INIS)

    Some motor operated valves now have higher torque switch settings due to regulatory requirements to ensure valve operability with appropriate margins at design basis conditions. Verifying operability with these settings imposes higher stem loads during periodic inservice testing. These higher test loads increase stresses in the various valve internal parts which may in turn increase the fatigue usage factors. This increased fatigue is judged to be a concern primarily in the valve disks, seats, yokes, stems, and stem nuts. Although the motor operators may also have significantly increased loading, they are being evaluated by the manufacturers and are beyond the scope of this study. Two gate valves representative of both relatively weak and strong valves commonly used in commercial nuclear applications were selected for fatigue analyses. Detailed dimensional and test data were available for both valves from previous studies at the Idaho National Engineering Laboratory. Finite element models were developed to estimate maximum stresses in the internal parts of the valves and to identity the critical areas within the valves where fatigue may be a concern. Loads were estimated using industry standard equations for calculating torque switch settings prior and subsequent to the testing requirements of USNRC Generic Letter 89--10. Test data were used to determine both; (1) the overshoot load between torque switch trip and final seating of the disk during valve closing and (2) the stem thrust required to open the valves. The ranges of peak stresses thus determined were then used to estimate the increase in the fatigue usage factors due to the higher stem thrust loads. The usages that would be accumulated by 100 base cycles plus one or eight test cycles per year over 40 and 60 years of operation were calculated

  19. Towards a spectroscopically accurate set of potentials for heavy hydride laser cooling candidates: Effective core potential calculations of BaH.

    Science.gov (United States)

    Moore, Keith; McLaughlin, Brendan M; Lane, Ian C

    2016-04-14

    BaH (and its isotopomers) is an attractive molecular candidate for laser cooling to ultracold temperatures and a potential precursor for the production of ultracold gases of hydrogen and deuterium. The theoretical challenge is to simulate the laser cooling cycle as reliably as possible and this paper addresses the generation of a highly accurate ab initio (2)Σ(+) potential for such studies. The performance of various basis sets within the multi-reference configuration-interaction (MRCI) approximation with the Davidson correction is tested and taken to the Complete Basis Set (CBS) limit. It is shown that the calculated molecular constants using a 46 electron effective core-potential and even-tempered augmented polarized core-valence basis sets (aug-pCVnZ-PP, n = 4 and 5) but only including three active electrons in the MRCI calculation are in excellent agreement with the available experimental values. The predicted dissociation energy De for the X(2)Σ(+) state (extrapolated to the CBS limit) is 16 895.12 cm(-1) (2.094 eV), which agrees within 0.1% of a revised experimental value of <16 910.6 cm(-1), while the calculated re is within 0.03 pm of the experimental result. PMID:27083728

  20. 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.

  1. 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.

  2. Effect of workload setting on propulsion technique in handrim wheelchair propulsion

    OpenAIRE

    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 during handrim wheelchair propulsion on a motor driven treadmill at different velocities and constant power output (to test the forced effect of speed) and at power outputs imposed by incline vs. ...

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

    OpenAIRE

    Spittaels, Heleen; Bourdeaudhuij, de, I.; Brug, Hans; Vandelanotte, C.

    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 conditions receiving, respectively, (i) online-tailored physical activity advice + stage-based reinforcement e-mails, (ii) online-tailored physical activity advice only, (iii) online non-tailored standar...

  4. 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.

  5. 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...

  6. Age-related effects on the acquisition of a foreign language phonology in a formal setting

    OpenAIRE

    Fullana Rivera, Natalia

    2005-01-01

    The present dissertation aims to contribute to the to date more limited findings of studies examining the factor of starting age in second language (L2) phonological learning in a formal instruction setting. Thus, its main objective was to assess the effects of starting ages of 8, 11, 14, and 18+ years on segmental perception and production of English as a foreign language (FL) in a strictly instruction-classroom context. Native Spanish and Catalan speakers learning English through schooling ...

  7. 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.

  8. 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

  9. 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...

  10. 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...

  11. 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

  12. 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…

  13. The Effect of Set Size on the Relation Between Saccadic and Perceptual Decisions During Search

    Science.gov (United States)

    Eckstein, M. P.; Beutter, B. R.; Stone, L. S.; Wenzel, Beth (Technical Monitor)

    1998-01-01

    We have shown that when searching for a disk in noise at one of 10 locations, the accuracy of the I st saccade is similar to that of the perceptual decision at the time of saccadic programming. The present study has two goals: 1) to test whether this linden - extends to a contrast-discrimination task without noise, and 2) to measure the effect of set size on the relation between saccadic and perceptual decisions. Methods: Three observers searched over a grey background (34.5 cd/sq m) for a bright disk (63.2 cd/sq m) among dim disks (54.1 cd/sq m) along the circumference of a circle (r = 5.9 deg.) centered on a fixation cress. Four set sizes (2, 4, 6, 12) were used. In the 1st condition, stimuli were presented for 1 sec. and observers used natural eye movements. We then measured the accuracy of the first saccade (% correct using a shortest-distance criterion). In the 2nd condition, observers fixated a central cross at all times and the stimulus duration was approx. 70 as less than the median latency of the first saccade in the 1st condition (saccadic programming time). We then recorded perceptual performance and discarded trials in which observers broke fixation. Results: For set sizes of 2, 4, 8, and 12, the mean d' across observers for the perceptual decision was 2.03, 1.96, 1.94, 1.71, respectively, while the mean d' of the first saccade was only 0.73, 1.40, 1.23, 1.17. Conclusions: Unlike detection of a disk in noise, for all observers and set-sizes, the perceptual accuracy at the time of saccadic programming is better than that of the lst saccade. For set-sizes of 4, 6, and 12, the amount of information available to the perceptual system relative to that available to the saccadic system is approximately constant (fixed do ratio). For these higher set sizes, the constancy in do across set size for both perception and saccadic decisions is consistent with a simple signal detection theory (SDT) model that processes noisy signals in parallel. However, for 2

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. Factors Contributing to Research Team Effectiveness: Testing a Model of Team Effectiveness in an Academic Setting

    OpenAIRE

    Zoharah Omar; Aminah Ahmad

    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 effect of a process factor, team commitment. The sample comprised 292 faculty members of four research universities in Malaysia. The respondents were as...

  19. 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

  20. 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

  1. 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

  2. Assessing the effectiveness of electronic brainstorming in an industrial setting : experimental design document.

    Energy Technology Data Exchange (ETDEWEB)

    Dornburg, Courtney C.; Stevens, Susan Marie; Davidson, George S.; Forsythe, James Chris

    2007-09-01

    An experiment is proposed which will compare the effectiveness of individual versus group brainstorming in addressing difficult, real world challenges. Previous research into electronic brainstorming has largely been limited to laboratory experiments using small groups of students answering questions irrelevant to an industrial setting. The proposed experiment attempts to extend current findings to real-world employees and organization-relevant challenges. Our employees will brainstorm ideas over the course of several days, echoing the real-world scenario in an industrial setting. The methodology and hypotheses to be tested are presented along with two questions for the experimental brainstorming sessions. One question has been used in prior work and will allow calibration of the new results with existing work. The second question qualifies as a complicated, perhaps even wickedly hard, question, with relevance to modern management practices.

  3. 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…

  4. 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

  5. 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…

  6. 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

  7. Analytical basis for evaluating the effect of unplanned interventions on the effectiveness of a human-robot system

    International Nuclear Information System (INIS)

    Increasing prevalence of human-robot systems in a variety of applications raises the question of how to design these systems to best leverage the capabilities of humans and robots. In this paper, we address the relationships between reliability, productivity, and risk to humans from human-robot systems operating in a hostile environment. Objectives for maximizing the effectiveness of a human-robot system are presented, which capture these coupled relationships, and reliability parameters are proposed to characterize unplanned interventions between a human and robot. The reliability metrics defined here take on an expanded meaning in which the underlying concept of failure in traditional reliability analysis is replaced by the notion of intervention. In the context of human-robotic systems, an intervention is not only driven by component failures, but includes many other factors that can make a robotic agent to request or a human agent to provide intervention, as we argue in this paper. The effect of unplanned interventions on the effectiveness of human-robot systems is then investigated analytically using traditional reliability analysis. Finally, we discuss the implications of these analytical trends on the design and evaluation of human-robot systems

  8. 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

  9. 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.

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

    Science.gov (United States)

    Settachaimongkon, Sarn; van Valenberg, Hein J F; Winata, Vera; Wang, Xiaoxi; Nout, M J Robert; van Hooijdonk, Toon C M; Zwietering, Marcel H; Smid, Eddy J

    2015-08-01

    The objective of this study was to investigate the effect of preculturing of Lactobacillus rhamnosus GG and Bifidobacterium animalis subsp. lactis BB12 under sublethal stress conditions on their survival and metabolite formation in set-yoghurt. Prior to co-cultivation with yoghurt starters in milk, the two probiotic strains were precultured under sublethal stress conditions (combinations of elevated NaCl and low pH) in a batch fermentor. The activity of sublethally precultured probiotics was evaluated during fermentation and refrigerated storage by monitoring bacterial population dynamics, milk acidification and changes in volatile and non-volatile metabolite profiles of set-yoghurt. The results demonstrated adaptive stress responses of the two probiotic strains resulting in their viability improvement without adverse influence on milk acidification. A complementary metabolomic approach using SPME-GC/MS and (1)H-NMR resulted in the identification of 35 volatiles and 43 non-volatile polar metabolites, respectively. Principal component analysis revealed substantial impact of the activity of sublethally precultured probiotics on metabolite formation demonstrated by distinctive volatile and non-volatile metabolite profiles of set-yoghurt. Changes in relative abundance of various aroma compounds suggest that incorporation of stress-adapted probiotics considerably influences the organoleptic quality of product. This study provides new information on the application of stress-adapted probiotics in an actual food-carrier environment. PMID:25846920

  11. 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)

  12. Friction degradation and set-up effects in hard clays offshore Congo and Angola

    International Nuclear Information System (INIS)

    Piles driven into stiff to hard clays encountered offshore Congo and Angola clearly show both clay-type effects which are (1) friction degradation, with very low driving resistances during continuous driving, and (2) set-up after driving interruptions. Both phenomena were studied by back-analysis of driving records, including results of pile driving monitoring. It allowed one to deduce the friction distribution along the piles during driving; show how the shaft friction at any depth reduces as the pile is driven further into the ground; and show that the shaft friction after driving delays can be close to the estimated static friction capacity of the piles. The SRD calculation method proposed by the authors takes the friction degradation effect into account, leading to improved pile drivability predictions. Four case histories are presented to illustrate the results obtained

  13. 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

  14. 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

  15. A methodology for assessing the effect of countermeasures against a nuclear accident using fuzzy set theory

    International Nuclear Information System (INIS)

    A methodology for assessing the effectiveness of countermeasures against a nuclear accident has been designed by means of the concept of fuzzy set theory. In most of the existing countermeasure models in actions under radiological emergencies, the large variety of possible features is simplified by a number of rough assumptions. During this simplification procedure, a lot of information is lost which results in much uncertainty concerning the output of the countermeasure model. Furthermore, different assumptions should be used for different sites to consider the site specific conditions. In this study, the diversity of each variable related to protective action has been modelled by the linguistic variable. The effectiveness of sheltering and evacuation has been estimated using the proposed method. The potential advantage of the proposed method is in reducing the loss of information by incorporating the opinions of experts and by introducing the linguistic variables which represent the site specific conditions. (author)

  16. The effect of inter-set rest intervals on resistance exercise-induced muscle hypertrophy.

    Science.gov (United States)

    Henselmans, Menno; Schoenfeld, Brad J

    2014-12-01

    Due to a scarcity of longitudinal trials directly measuring changes in muscle girth, previous recommendations for inter-set rest intervals in resistance training programs designed to stimulate muscular hypertrophy were primarily based on the post-exercise endocrinological response and other mechanisms theoretically related to muscle growth. New research regarding the effects of inter-set rest interval manipulation on resistance training-induced muscular hypertrophy is reviewed here to evaluate current practices and provide directions for future research. Of the studies measuring long-term muscle hypertrophy in groups employing different rest intervals, none have found superior muscle growth in the shorter compared with the longer rest interval group and one study has found the opposite. Rest intervals less than 1 minute can result in acute increases in serum growth hormone levels and these rest intervals also decrease the serum testosterone to cortisol ratio. Long-term adaptations may abate the post-exercise endocrinological response and the relationship between the transient change in hormonal production and chronic muscular hypertrophy is highly contentious and appears to be weak. The relationship between the rest interval-mediated effect on immune system response, muscle damage, metabolic stress, or energy production capacity and muscle hypertrophy is still ambiguous and largely theoretical. In conclusion, the literature does not support the hypothesis that training for muscle hypertrophy requires shorter rest intervals than training for strength development or that predetermined rest intervals are preferable to auto-regulated rest periods in this regard. PMID:25047853

  17. 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

  18. 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.

  19. 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.

  20. The Effectiveness of Nutritional Screening in Hospital and Primary Care Settings: a Systematic Review

    Directory of Open Access Journals (Sweden)

    A Rashidian

    2005-10-01

    Full Text Available Objectives: To determine the effectiveness of nutritional screening programmes in improving quality of care and patient outcomes compared with usual care. Methods: Searches were performed on MEDLINE, EMBASE, CINHAL, the Cochrane database, and Current Controlled Trials. Due to the assumed scarcity of high quality evidence, interventional studies in hospital or primary care settings with adequate reporting and comparisons were considered as eligible. Team members met after reviewing the papers. Decisions on inclusion or exclusion of papers were made when all agreed. Two reviewers independently extracted data from included studies. Results: 705 abstracts were considered and thirty full-text papers were ordered and reviewed. Following further review of the extracted data two papers met the inclusion criteria. One was a clustered randomized study of 26 general practices to evaluate the effectiveness of screening for elderly ailments including malnutrition. It concluded nutritional screening did not improve referral to dieticians, detection of nutritional problems, or patients’ quality of life. This study was underpowered for evaluating the effectiveness of nutritional screening. A non-randomized controlled before-after study of four hospital wards concluded that intervention improved weight recording, but not referral to dieticians or care at the mealtime of at risk patients. Discussion: Very few studies assess the effectiveness of nutritional screening with relevant outcomes and acceptable quality. The available evidence does not support systematic application of screening tools to hospital, or general practice patients. Given the current level of interest and political support for nutritional screening, further studies are urgently required.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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 ...

  7. Evaluation of Safety in a Radiation Oncology Setting Using Failure Mode and Effects Analysis

    International Nuclear Information System (INIS)

    Purpose: Failure mode and effects analysis (FMEA) is a widely used tool for prospectively evaluating safety and reliability. We report our experiences in applying FMEA in the setting of radiation oncology. Methods and Materials: We performed an FMEA analysis for our external beam radiation therapy service, which consisted of the following tasks: (1) create a visual map of the process, (2) identify possible failure modes; assign risk probability numbers (RPN) to each failure mode based on tabulated scores for the severity, frequency of occurrence, and detectability, each on a scale of 1 to 10; and (3) identify improvements that are both feasible and effective. The RPN scores can span a range of 1 to 1000, with higher scores indicating the relative importance of a given failure mode. Results: Our process map consisted of 269 different nodes. We identified 127 possible failure modes with RPN scores ranging from 2 to 160. Fifteen of the top-ranked failure modes were considered for process improvements, representing RPN scores of 75 and more. These specific improvement suggestions were incorporated into our practice with a review and implementation by each department team responsible for the process. Conclusions: The FMEA technique provides a systematic method for finding vulnerabilities in a process before they result in an error. The FMEA framework can naturally incorporate further quantification and monitoring. A general-use system for incident and near miss reporting would be useful in this regard.

  8. ELT Materials: The Key to Fostering Effective Teaching and Learning Settings

    Directory of Open Access Journals (Sweden)

    Núñez Pardo Astrid

    2009-11-01

    Full Text Available Our article aims at providing teachers with an overview for materials development, taking into account the experience gained by two teachers in the English Programme of the School of Education at Universidad Externado de Colombia in Bogotá. This experience has helped us achieve better teaching and learning conditions for our university students in their quest to learn a foreign language. This paper addresses the issue of the role of teachers as textbook developers, and how they can meet materials development demands by integrating a clear conceptualisation and set of principles as well as their essential components. Key words: Materials development, text developers, materials development demands, effective teaching and learning settings Este artículo brinda a los profesores de inglés un panorama del desarrollo de materiales con base en nuestra experiencia como profesoras del Programa de Inglés de la Facultad de Educación de la Universidad Externado de Colombia, en Bogotá. Esta experiencia ha permitido mejorar las condiciones de aprendizaje de nuestros estudiantes de inglés como lengua extrajera. El documento se centra en el papel de los profesores como diseñadores de textos para cursos de inglés, y cómo ellos pueden satisfacer las exigencias que demanda el desarrollo de materiales, integrando una clara conceptualización, sus principios y sus componentes esenciales. Palabras clave: Diseño de materiales, diseñadores de textos, requisitos para el desarrollo de materiales, ambientes efectivos de enseñanza-aprendizaje

  9. 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

  10. 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

  11. Effects of Single Vs. Multiple Sets Water-Based Resistance Training on Maximal Dynamic Strength in Young Men

    Directory of Open Access Journals (Sweden)

    Buttelli Adriana Cristine Koch

    2015-09-01

    Full Text Available The aim of this study was to compare the effects of single vs. multiple sets water-based resistance training on maximal dynamic strength in young men. Twenty-one physically active young men were randomly allocated into 2 groups: a single set group (SS, n=10 and a multiple sets group (MS, n=11. The single set program consisted of only 1 set of 30 s, whereas the multiple sets comprised 3 sets of 30 s (rest interval between sets equaled 1 min 30 s. All the water-based resistance exercises were performed at maximal effort and both groups trained twice a week for 10 weeks. Upper (bilateral elbow flexors and bilateral elbow extensors, peck deck and inverse peck deck as well as lower-body (bilateral knee flexors and unilateral knee extensors one-repetition maximal tests (1RM were used to assess changes in muscle strength. The training-related effects were assessed using repeated measures two-way ANOVA (α=5%. Both SS and MS groups increased the upper and lower-body 1RM, with no differences between groups. Therefore, these data show that the maximal dynamic strength significantly increases in young men after 10 weeks of training in an aquatic environment, although the improvement in the strength levels is independent of the number of sets performed.

  12. 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

  13. 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

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

    OpenAIRE

    Wang, Huanchen; Ye, Mengchun; Robinson, Howard; Francis, Sharron H.; Ke, Hengming

    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 t...

  15. Investigating the Effectiveness of the Tutorials in Introductory Physics in Multiple Instructional Settings

    Science.gov (United States)

    Slezak, C.; Koenig, K. M.; Endorf, R. J.; Braun, G. A.

    2011-01-01

    This paper examines the educational impact of the implementation of the tutorial activity "Changes in Energy and Momentum" from "The Tutorials in Introductory Physics" in five different instructional settings. These settings include (1) a completely computer-based learning environment and (2) use of cooperative learning groups with varying levels…

  16. 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…

  17. 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…

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

    OpenAIRE

    Md. Kalim Uddin; Kamal, M.M.; M. M. Akand; Hasan, M. M.; M. N. A. Chowdhury

    2015-01-01

    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 recor...

  19. 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....

  20. 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...

  1. THE EFFECTS OF STELLAR ROTATION. II. A COMPREHENSIVE SET OF STARBURST99 MODELS

    International Nuclear Information System (INIS)

    We present a new set of synthesis models for stellar populations obtained with Starburst99 and based on new stellar evolutionary tracks with rotation. We discuss models with zero rotation velocity and with velocities of 40% of the break-up velocity on the zero-age main-sequence. These values are expected to bracket realistic rotation velocity distributions in stellar populations. The new rotating models for massive stars are more luminous and hotter due to a larger convective core and enhanced surface abundances. This results in pronounced changes in the integrated spectral energy distribution of a population containing massive stars. The changes are most significant at the shortest wavelengths where an increase of the ionizing luminosity by up to a factor of five is predicted. We also show that high equivalent widths of recombination lines may not necessarily indicate a very young age but can be achieved at ages as late as ∼107 yr. Comparison of these two boundary cases (0% and 40% of the break-up velocity) will allow users to evaluate the effects of rotation and provide guidance for calibrating the stellar evolution models. We also introduce a new theoretical ultraviolet spectral library built from the Potsdam Wolf-Rayet atmospheres. Its purpose is to help identify signatures of Wolf-Rayet stars in the ultraviolet whose strength is sensitive to the particulars of the evolution models. The new models are available for solar and one-seventh solar metallicities. A complete suite of models can be generated on the Starburst99 Web site. The updated Starburst99 package can be retrieved from that Web site as well

  2. 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.

  3. 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.

  4. 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...

  5. Effects of methylphenidate on attentional set-shifting in a genetic model of attention-deficit/hyperactivity disorder

    OpenAIRE

    Cao Ai-hua; Yu Lin; Wang Yu-wei; Wang Jun-mei; Yang Le-jin; Lei Ge-fei

    2012-01-01

    Abstract Background Although deficits of attentional set-shifting have been reported in individuals with attention deficit/hyperactivity disorder (ADHD), it is rarely examined in animal models. Methods This study compared spontaneously hypertensive rats (SHRs; a genetic animal model of ADHD) and Wistar-Kyoto (WKY) and Sprague-Dawley (SD) rats (normoactive control strains), on attentional set-shifting task (ASST) performance. Furthermore, the dose-effects of methylphenidate (MPH) on attentiona...

  6. 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.

  7. 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.

  8. Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels

    Czech Academy of Sciences Publication Activity Database

    Dabkowska, I.; Gonzalez, H. V.; Jurečka, Petr; Hobza, Pavel

    2005-01-01

    Roč. 109, - (2005), s. 1131-1136. ISSN 1089-5639 R&D Projects: GA ČR(CZ) GA203/05/0009 Grant ostatní: IVF (XE) S-004-2003; KBN(PL) 4T09A01224 Institutional research plan: CEZ:AV0Z40550506 Keywords : base pairs * complete basis set * DNA Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.898, year: 2005

  9. Joint Task Force on Undergraduate Physics Programs (J-TUPP): What skills and knowledge are needed for a diverse set of careers and what's the basis for these recommendations?

    Science.gov (United States)

    Woolf, Lawrence

    2016-03-01

    A wide variety of reports have been issued recently concerning the skills, knowledge, and attitudes needed by employees to be successful. This talk will review findings from reports from the major science and engineering disciplines, from surveys of employers, and from interviews with recent undergraduate physics graduates. Also to be discussed is the correlation between these findings and the detailed J-TUPP recommendations for the skills and knowledge needed by the next generation of undergraduate physics degree holders to be prepared for a diverse set of careers.

  10. 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.

  11. 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.

  12. Effects of Between-Set Interventions on Neuromuscular Function During Isokinetic Maximal Concentric Contractions of the Knee Extensors

    Science.gov (United States)

    Cometti, Carole; Deley, Gaelle; Babault, Nicolas

    2011-01-01

    The presents study investigated the effects of between-set interventions on neuromuscular function of the knee extensors during six sets of 10 isokinetic (120°·s-1) maximal concentric contractions separated by three minutes. Twelve healthy men (age: 23.9 ± 2.4 yrs) were tested for four different between-set recovery conditions applied during two minutes: passive recovery, active recovery (cycling), electromyostimulation and stretching, in a randomized, crossover design. Before, during and at the end of the isokinetic session, torque and thigh muscles electromyographic activity were measured during maximal voluntary contractions and electrically-evoked doublets. Activation level was calculated using the twitch interpolation technique. While quadriceps electromyographic activity and activation level were significantly decreased at the end of the isokinetic session (-5.5 ± 14.2 % and -2.7 ± 4.8 %; p < 0.05), significant decreases in maximal voluntary contractions and doublets were observed after the third set (respectively -0.8 ± 12.1% and -5.9 ± 9.9%; p < 0.05). Whatever the recovery modality applied, torque was back to initial values after each recovery period. The present results showed that fatigue appeared progressively during the isokinetic session with peripheral alterations occurring first followed by central ones. Recovery interventions between sets did not modify fatigue time course as compared with passive recovery. It appears that the interval between sets (3 min) was long enough to provide recovery regardless of the interventions. Key points Allowing three minutes of recovery between sets of 10 maximal concentric contractions would help the subjects to recover from the peripheral fatigue induced by each set and therefore to start each new set with a high intensity. During this type of session, with three minutes between sets, passive recovery is sufficient; there is no need to apply complicated recovery interventions. PMID:24149550

  13. 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.

  14. 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.

  15. 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...

  16. 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.

  17. Effects of Setting and Maternal Accessibility on the Infant's Response to Brief Separation.

    Science.gov (United States)

    Rinkoff, Robert F.; Corter, Carl M.

    1980-01-01

    Responses of 80 10-month-old infants to brief maternal separation were observed in home and laboratory settings and in two conditions of maternal accessibility: mothers' exit door closed or open. Results show the importance of situational determinants in the investigation of infant attachment behavior. (Author/RH)

  18. 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…

  19. 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.

  20. 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…

  1. 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.

  2. Effective Schooling in Desegregated Settings: What Do We Know About Learning Style and Linguistic Differences?

    Science.gov (United States)

    Hare, Bruce R.; Levine, Daniel U.

    1985-01-01

    Argues that mismatches between home and classroom environments play an important part in accounting for the low academic performance of many low-status, especially minority, students. Discusses approaches emphasizing cooperative learning and individualized instruction for use with culturally different students in desegregated settings. (RDN)

  3. 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.…

  4. Price setting in transition: the effect of takeover on a petroleum firm

    Czech Academy of Sciences Publication Activity Database

    Valachy, Juraj

    2002-01-01

    Roč. 2002, č. 197 (2002), s. 1-24. ISSN 1211-3298 R&D Projects: GA AV ČR KSK9058117 Institutional research plan: CEZ:AV0Z7085904 Keywords : ownership structure * price setting * crude oil Subject RIV: AH - Economics

  5. 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…

  6. 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

  7. 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.

  8. Investigating the effectiveness of the tutorials in introductory physics in multiple instructional settings

    Directory of Open Access Journals (Sweden)

    C. Slezak1

    2011-12-01

    Full Text Available This paper examines the educational impact of the implementation of the tutorial activity “Changes in Energy and Momentum” from The Tutorials in Introductory Physics in five different instructional settings. These settings include (1 a completely computer-based learning environment and (2 use of cooperative learning groups with varying levels of instructor support. Pre- and post-tests provide evidence that a computer-based implementation falls significantly short of classroom implementations which involve both collaborative learning groups and interactions with a teaching assistance. Other findings provide insight into the importance of certain elements of instructor training and the appropriate use of the tutorial as an initial introduction to a new concept.

  9. 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.

  10. Extreme Outages due to Polarization Mode Dispersion Effects of Optical Filter and "Setting the Clock" Compensation

    CERN Document Server

    Chernyak, V; Kolokolov, I V; Lebedev, V; Chernyak, Vladimir; Chertkov, Michael; Kolokolov, Igor; Lebedev, Vladimir

    2003-01-01

    Dependence of the bit-error-rate (BER) caused by amplifier noise in a linear fiber optics line on the fiber birefringence is investigated. We show that the probability distribution function (PDF) of BER obtained by averaging over many realizations of birefringent disorder has an extended tail corresponding to anomalously large values of BER. We specifically discuss dependence of the tail on such details of pulse detection at the fiber output as "setting the clock" and filtering procedures.

  11. 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...

  12. 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...

  13. Modelling turbulence effects in wildland fire propagation by the randomized level-set method

    CERN Document Server

    Pagnini, Gianni

    2014-01-01

    Turbulence is of paramount importance in wildland fire propagation since it randomly transports the hot air mass that can pre-heat and then ignite the area ahead the fire. This contributes to give a random character to the firefront position together with other phenomena as for example fire spotting, vegetation distribution (patchiness), gaseous combustion fluctuation, small-scale terrain elevation changes. Here only turbulence is considered. The level-set method is used to numerically describe the evolution of the fireline contour that is assumed to have a random motion because of turbulence. The progression of the combustion process is then described by a level-set contour distributed according to a weight function given by the probability density function of the air particles in turbulent motion. From the comparison between the ordinary and the randomized level-set methods, it emerges that the proposed modelling approach turns out to be suitable to simulate a moving firefront fed by the ground fuel and dri...

  14. 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

  15. 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…

  16. 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…

  17. 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…

  18. Effects of Time Management Instruction on Adolescents' Ability to Self-Manage Time in a Vocational Setting

    Science.gov (United States)

    DiPipi-Hoy, Caroline; Jitendra, Asha K.; Kern, Lee

    2009-01-01

    This study investigated the effectiveness of a time self-management intervention in the work setting of four adolescents with developmental disabilities. A multiple baseline across participants design was used to examine the adolescents' ability to independently identify time and initiate work-related activities. Intervention was delivered by…

  19. The Effectiveness of Coursework and Onsite Coaching at Improving the Quality of Care in Infant-Toddler Settings

    Science.gov (United States)

    Moreno, Amanda J.; Green, Sheridan; Koehn, Jo

    2015-01-01

    Research Findings: This study evaluated the effectiveness of 2 professional development interventions aimed at improving the quality of care provided by caregivers in ordinary infant-toddler child care settings, both center- and home-based. In all, 183 participants in a community college course on infant-toddler theory and practice, an in-service…

  20. 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…

  1. 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…

  2. The effect of pollenizer on the fruit set of plum cultivar Čačanska Najbolja

    Directory of Open Access Journals (Sweden)

    Nikolić Dragan T.

    2012-01-01

    Full Text Available In this paper, during a 4-year period (2003-2006 effects of six pollenizers (President, Italian Prune, Stanley, Čačanska Rodna, Agen 707, and California Blue on the degree of fruit set in the plum cultivar Čačanska Najbolja were examined. Besides the controlled pollination of this cultivar, open pollination was investigated. Functional pollen ability in pollenizer-cultivars was established by in vitro pollen germination. Degree of fruit set was determined comparing the number of fruit set (10 days after pollination, 21 days after pollination and number of harvested fruits against the number of pollinated flowers. The results indicated that all pollenizer cultivars, studied in this paper, possessed satisfactory in vitro pollen germination (30.1-67.4%. The number of fruit set determined 10 days after pollination was very high and did not differ among pollenizers. Highly significant differences were found between the pollenizers in the number of fruit set 21 days after pollination and significant ones in relation to the number of harvested fruits. Compared to open pollination, higher number of fruit set 21 days after pollination and higher number of harvested fruits were obtained when cultivars Stanley (17.0%; 7.6% and Italian Prune (14.6%; 6.9% were used as pollenizers, therefore those cultivars are recommendable as good pollenizers for the cultivar Čačanska Najbolja.

  3. Improving exercise adoption :the effects of social support, personalized goal setting and feedback and prompting in a community walking program

    OpenAIRE

    Lombard, David Neubauer

    1993-01-01

    Assessed the effects of frequency of prompting (phone calls once a week versus once every three weeks) and content of prompting (feedback and goal setting versus "touching base") in a walking program designed to meet ACSM's cardiovascular exercise goals. Survival analysis using six months of data points and using the criteria of walking at least 20 minutes a day for a at least three times per week indicated an effect for more frequent versus less frequent prompting (50% and ...

  4. Theoretical Basis in Regression Model Based Selection of the Most Cost Effective Parameters of Hard Rock Surface Mining

    OpenAIRE

    Antipas T. S. Massawe; Karim R. Baruti; Paul S. M. Gongo

    2011-01-01

    What determines selection of the most cost effective parameters of hard rock surface mining is consideration of all alternative variants of mine design and the conflicting effect of their parameters on cost. Consideration could be realized based on the mathematical model of the cumulative influence of rockmass and mine design variables on the overall cost per ton of the hard rock drilled, blasted, hauled and primary crushed. Available works on the topic mostly dwelt on four processes of hard ...

  5. 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%.

  6. 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.

  7. 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 of...... to a PCI centre (after thrombolysis). The highest risk non-ST elevation acute myocardial infarction patients should undergo emergency coronary angiography within two hours of hospital admission, i.e. similar to STEMI patients. CONCLUSIONS: Three realistic goals for other countries were defined based...

  8. TreeBASIS Feature Descriptor and Its Hardware Implementation

    Directory of Open Access Journals (Sweden)

    Spencer Fowers

    2014-01-01

    Full Text Available This paper presents a novel feature descriptor called TreeBASIS that provides improvements in descriptor size, computation time, matching speed, and accuracy. This new descriptor uses a binary vocabulary tree that is computed using basis dictionary images and a test set of feature region images. To facilitate real-time implementation, a feature region image is binary quantized and the resulting quantized vector is passed into the BASIS vocabulary tree. A Hamming distance is then computed between the feature region image and the effectively descriptive basis dictionary image at a node to determine the branch taken and the path the feature region image takes is saved as a descriptor. The TreeBASIS feature descriptor is an excellent candidate for hardware implementation because of its reduced descriptor size and the fact that descriptors can be created and features matched without the use of floating point operations. The TreeBASIS descriptor is more computationally and space efficient than other descriptors such as BASIS, SIFT, and SURF. Moreover, it can be computed entirely in hardware without the support of a CPU for additional software-based computations. Experimental results and a hardware implementation show that the TreeBASIS descriptor compares well with other descriptors for frame-to-frame homography computation while requiring fewer hardware resources.

  9. Systematization and generalization of local exhaust devices characteristics - the basis for engineering design techniques of effective industrial ventilation

    Directory of Open Access Journals (Sweden)

    A.G. Sotnikov

    2012-01-01

    Full Text Available The modern development of the industry, new technologies and a lot of harmful substances more than 2500 names attracts a lot of attention to industrial ventilation systems. The subject of this paper is analysis and generalization of foreign experience within the limits of proposed theory. In this paper, as a continuation of the previous papers the basics of designing effective industrial ventilation systems by optimizing air flow were described.An integrated exponential power dependence for defining the recovery effectiveness of different harmful substances by different local exhaust devices was proposed. The conception of equivalent effective velocity was proposed and substantiated.The method of optimal air exchange calculation and engineering design techniques were proposed.

  10. 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...

  11. 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...

  12. 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...

  13. 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 ...

  14. Effects of Settings in Dynamic Ranges and Frequency Modes on Ultrasonic Images

    International Nuclear Information System (INIS)

    It is important to get clinical ultrasonic images of good quality for accurate diagnosis. In this study, it observed the change of ultrasonic images against setting frequency, dynamic range(DR) and type of probes on ultrasonic scanner. In the experiment it evaluated image of LCS (Low Contrast Sensitivity) targets(-15, -6, -3, +3, +6, +15 dB) of a standard ultrasonic test phantoms(539,551, ATS, USA) similar to solid and cystic lesions. Its imaged from convex (C3-7IM) and linear probe (L5-12IM) on SA-9900 (Medison Ltd, Korea) scanner. The images obtained altering the setting parameters which are frequency(gen, pen, res, harmonic) mode and DR(40-100 dB). The quality of images evaluated compare with the nominal LCS value of target and measured LCS value. The results show that there was no significant changing of quality images altering DR 40, 60, 80, 100 dB against frequency in Convex probe but the image being the highest in LCS target at DR 60 dB, harmonic of frequency mode in the -15 dB target close to cystic lesion. In Linear probe, DR 40 dB, harmonic mode at -15 dB LCS target close to nominal value. It discussed necessity of evaluation about ROC(Receiver Operating Characteristic) from the psychological viewpoint and limit of evaluation from quantified images.

  15. 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.

  16. 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

  17. 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

  18. Students' Perceptions of Effective EFL Teachers in University Settings in Cyprus

    Science.gov (United States)

    Kourieos, Stella; Evripidou, Dimitris

    2013-01-01

    This study sought to identify what characteristics and teaching behaviours describe effective EFL University teachers as perceived by Cypriot students. Data were collected by means of a questionnaire and focus group interviews. Findings have provided evidence that effective language teaching seems to be related to a more learner-centred approach…

  19. A molecular basis explanation of the dynamic and thermal effects of vinblastine sulfate upon dipalmitoylphosphatidylcholine bilayer membranes.

    Science.gov (United States)

    Maswadeh, H; Demetzos, C; Daliani, I; Kyrikou, I; Mavromoustakos, T; Tsortos, A; Nounesis, G

    2002-12-23

    Differential scanning calorimetry has been employed to study the thermal effects of vinblastine sulfate upon aqueous, single and multiple bilayer dispersions of 1,2-dipalmitoyl-3-sn-phosphatidylcholine (DPPC). The calorimetric results summarized to an increase in the gel to liquid-crystalline phase transition enthalpy and the abolishment of the L(beta)' (gel phase) to P(beta)' (ripple phase) pretransition for the uni- and multilamellar dispersions, as well as an increase in the transition temperature T(m) and the transition cooperativity for single bilayer DPPC/vinblastine mixed vesicles, are consistent with an induced, partially interdigitated, gel phase. Computational analysis has been successfully applied to clarify the intermolecular effects and verify the feasibility of the proposed interdigitation for the vinblastine sulfate molecules and also for the ursodeoxycholic acid (UDCAH) and bromocylated taxanes, which have been shown to induce an interdigitated gel phase in DPPC bilayers. PMID:12488037

  20. 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...

  1. Effective detection and management of low-velocity Lisfranc injuries in the emergency setting

    Science.gov (United States)

    Mayich, D. Joshua; Mayich, Michael S.; Daniels, Timothy R.

    2012-01-01

    Abstract Objective To improve the ability of primary care physicians to recognize the mechanisms and common presentations of low-velocity Lisfranc injuries (LFIs) and to impart an improved understanding of the role of imaging and principles of primary care in low-velocity LFIs. Sources of information A MEDLINE literature review was performed and the results were summarized, reviewing anatomy and mechanisms, clinical and imaging-based diagnoses, and management principles in the primary care setting. Main message Low-velocity LFIs result from various mechanisms and can have very subtle findings on clinical examination and imaging. A high degree of suspicion and caution are warranted when managing this type of injury. Conclusion Although potentially devastating if missed, if a few treatment principles for low-velocity LFIs are applied from the initial presentation onward, outcomes from this injury can be optimized. PMID:23152455

  2. Effects of altered responsibility, congnitive set, and modeling on physical aggression and deindividuation.

    Science.gov (United States)

    Diener, E; Dineen, J; Endresen, K; Beaman, A L; Fraser, S C

    1975-02-01

    This laboratory investigation using 64 college students as subjects assessed the role of three disinhibiting variables in producing both physical aggression and an internal state of deindividuation. Altered responsibility, congnitive set, and modeling were manipulated in a factorial design, and all three variables significantly increased physical aggression. No interaction produced significant results. The increase due to altered responsibility and varying cognitions supports Zimbardo's theory of deindividuation which relates certain input variables to wild, impulsive behavior. Questionnaire data indicated that the increase in aggression was not accompanied by internal mediational factors such as reduced self-awareness. It appears that disinhibiting forces may produce increases in antisocial behavior without necessarily producing a deindividuated internal state. PMID:1123716

  3. 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.

  4. 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. PMID:26233697

  5. 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

  6. Polyelectrolyte addition effect on the properties of setting hydraulic cements based on calcium phosphate

    International Nuclear Information System (INIS)

    In the present work the effects of the addition of some poly electrolytes (sodium alginate and poly acrylic acid) on the solubility, crystalline phases, pH and mechanical strength under compression of three calcium phosphate cements were studied. (author)

  7. 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...

  8. 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.

  9. Revising Australia's Design Basis Threat

    International Nuclear Information System (INIS)

    Australia’s Design Basis Threat (DBT) was revised in 2012, ten years after the previous review. Using the IAEA’s Nuclear Security Series Guidance document on DBTs the Australian Safeguards and Non-Proliferation Office used an interagency process to devise a series of threat profiles which were distilled into the final DBT. Challenges to the review process included setting the scope, treating insider, cyber and air-borne threats, and interpretation of the final product. (author)

  10. Effects of methylphenidate on attentional set-shifting in a genetic model of attention-deficit/hyperactivity disorder

    Directory of Open Access Journals (Sweden)

    Cao Ai-hua

    2012-02-01

    Full Text Available Abstract Background Although deficits of attentional set-shifting have been reported in individuals with attention deficit/hyperactivity disorder (ADHD, it is rarely examined in animal models. Methods This study compared spontaneously hypertensive rats (SHRs; a genetic animal model of ADHD and Wistar-Kyoto (WKY and Sprague-Dawley (SD rats (normoactive control strains, on attentional set-shifting task (ASST performance. Furthermore, the dose-effects of methylphenidate (MPH on attentional set-shifting of SHR were investigated. In experiment 1, ASST procedures were conducted in SHR, WKY and SD rats of 8 each at the age of 5 weeks. Mean latencies at the initial phase, error types and numbers, and trials to criteria at each stage were recorded. In experiment 2, 24 SHR rats were randomly assigned to 3 groups of 8 each-- MPH-L (lower dose, MPH-H (higher dose, and SHR-vehicle groups. From 3 weeks, they were administered 2.5 mg/kg or 5 mg/kg MPH or saline respectively for 14 consecutive days. All rats were tested in the ASST at the age of 5 weeks. Results The SHRs generally exhibited poorer performance on ASST than the control WKY and SD rats. Significant strain effects on mean latency [F (2, 21 = 639.636, p p p p p Conclusions The SHR may be impaired in discrimination learning, reversal learning and attentional set-shifting. Our study provides evidence that MPH may improve the SHR's performance on attentional set-shifting and lower dose is more effective than higher dose.

  11. 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

  12. 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

  13. Basis of antimalarial action: non-weak base effects of chloroquine on acid vesicle pH

    Energy Technology Data Exchange (ETDEWEB)

    Krogstad, D.J.; Schlesinger, P.H.

    1987-03-01

    Biologically active concentrations of chloroquine increase the pH of the parasite's acid vesicles within 3-5 min. This increase in pH results from two mechanisms, one of which is markedly reduced in chloroquine-resistant parasites. Because chloroquine is a weak base, it increases vesicle pH by that mechanism in chloroquine-susceptible and resistant parasites and mammalian cells (based on its two pKs and on the delta pH between the acid vesicle and the extracellular environment). In chloroquine-susceptible parasites, but not resistant parasites or mammalian cells, chloroquine increases the pH of acid vesicles 700- to 800-fold more than can be accounted for by its properties as a weak base. The increase in acid vesicle pH caused by these non-weak base effects of nanomolar chloroquine in susceptible parasites suggests that chloroquine acts by interfering with acid vesicle functions in the parasite such as the endocytosis and proteolysis of hemoglobin, and the intracellular targeting of lysosomal enzymes. The non-weak base effects of nanomolar chloroquine on parasite vesicle pH are also responsible for its safety because these chloroquine concentrations do not affect mammalian cells.

  14. Reassessment of the differential effects of ultraviolet and ionizing radiation on HIV promoter: the use of cell survival as the basis for comparisons

    International Nuclear Information System (INIS)

    Effects of different radiation treatments on the human immunodeficiency virus-1 (HIV) promoter were reassessed for exposures comparable to those encountered in clinical or cosmetic practice, using survival of the host cell as a basis for comparisons. The exposures were performed with two ultraviolet radiation sources commonly used as medical or cosmetic devices (UVASUN 2000 and FS20 lamps), a germicidal (G15T8) lamp and an X-ray machine. The UVC component of the FS20 lamp was filtered out. The emission spectra of the lamps were determined. The characteristics of these sources allowed us to discriminate among effects of UVA1 (340-400 nm), UVB + UVA2 (280-340 nm) and UVC (254 nm) radiations. Effects of irradiation were ascertained using cultures of HeLa cells stably transfected with the HIV promoter linked to a reporter-chloramphenicol acetyl transferase-gene. (Author)

  15. Analysis of a cost effective method of establishing and maintaining torque switch settings in Limitorque operators

    International Nuclear Information System (INIS)

    The arrival of Generic Letter 89-10 came as no surprise to many in the industry. The surprise was the apparent focus of the letter in light of the past history and experiences of the industry. Indeed, even the Attachment 1 list of '33' deficiencies reflects the true picture more accurately than the letter itself. From reviewing the 'GL-33', one can see that the vast majority of problems are maintenance or training related, or some combination of both. Hence, the bulk of solutions to these problems should also be focused on maintenance and training of maintenance and operations personnel. The one or two problems associated with 'stem thrust' or torque, however, are what the apparent bulk of the efforts to respond to the generic letter will ultimately entail. The reasons for this focus by the NRC seems to stem from some limited blow-down tests, which are still under review and are not necessarily representative of the majority of valves in the industry; coupled with repeated claims by certain diagnostic vendors as to the extent of the stem thrust problem based on their test results at the time. Hindsight now reflects that the problems were largely in methodology and interpretations errors of the data as opposed to real problems with the motor operated valves (MOVs) themselves. As a result however, the letter was issued, and many utilities have been put in a rather awkward position at the timing. First generation stem thrust measuring technology has proven to be full of pitfalls and methodology problems and is expensive on top of it all. State-of-the-art equipment is still undergoing growing pains. The purpose of this paper is to describe briefly a technique in use at a number of stations to set and maintain torque switch set points, i.e. use of a torque wrench combined with an ohmmeter to determine torque switch trip point. At least one station is utilizing the method to trend the spring pack relaxation phenomenon which Limitorque has been investigating

  16. 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

  17. 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.

  18. 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

  19. The Effects of Stellar Rotation. II. A Comprehensive Set of Starburst99 Models

    CERN Document Server

    Leitherer, Claus; Meynet, Georges; Schaerer, Daniel; Agienko, Katerina B; Levesque, Emily M

    2014-01-01

    We present a new set of synthesis models for stellar populations obtained with Starburst99, which are based on new stellar evolutionary tracks with rotation. We discuss models with zero rotation velocity and with velocities of 40% of the break-up velocity on the zero-age main-sequence. These values are expected to bracket realistic rotation velocity distributions in stellar populations. The new rotating models for massive stars are more luminous and hotter due to a larger convective core and enhanced surface abundances. This results in pronounced changes in the integrated spectral energy distribution of a population containing massive stars. The changes are most significant at the shortest wavelengths where an increase of the ionizing luminosity by up to a factor of 5 is predicted. We also show that high equivalent widths of recombination lines may not necessarily indicate a very young age but can be achieved at ages as late as 10 Myr. Comparison of these two boundary cases (0 and 40% of the break-up velocity...

  20. 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

  1. 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…

  2. 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

  3. 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

  4. 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

  5. Effectiveness of Computer-Based Treatment for Dyslexia in a Clinical Care Setting: Outcomes and Moderators

    Science.gov (United States)

    Tijms, Jurgen

    2011-01-01

    The clinical effectiveness of a treatment for children with dyslexia was examined, as well as the moderating impact of plausible cognitive and socio-economic factors on treatment success. Results revealed that the treatment group accrued significant greater gains than the control group in reading and spelling skills. The treatment group obtained a…

  6. An Investigation of Transformational Leadership and Organizational Effectiveness in Small College Settings.

    Science.gov (United States)

    Murray, Frances; Feitler, Fred C.

    The ways in which current theories of leadership relate to perceptions of organizational effectiveness are examined in a study looking at these interactions and relevant demographic factors in 11 small, private, midwestern colleges. A model of transactional and transformational leadership proposed by Bass (1985) is investigated along with an…

  7. Revising Strategy Instruction in Inclusive Settings: Effects for English Learners and Novice Writers

    Science.gov (United States)

    De La Paz, Susan; Sherman, Cindy K.

    2013-01-01

    Twenty-three students with varying academic and linguistic profiles were taught a strategy for revising expository essays, using the Self-Regulated Strategy Development model for instruction. Students learned basic revising tactics and to consider text structure as they managed decisions on how to improve their essays. Instructional effects were…

  8. 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…

  9. Effects of the Good Behavior Game on Challenging Behaviors in School Settings

    Science.gov (United States)

    Flower, Andrea; McKenna, John W.; Bunuan, Rommel L.; Muething, Colin S.; Vega, Ramon, Jr.

    2014-01-01

    Challenging behavior at school remains a concern for teachers and administrators. Thus classroom management practices to prevent challenging behavior are sorely needed. The Good Behavior Game (GBG) has been found to be useful to positively change student behavior. However, previous reviews of the GBG have not quantified effects, have not focused…

  10. Big-Fish-Little-Pond Effects on Gymnastics Self-concept: Social Comparison Processes in a Physical Setting

    OpenAIRE

    Chanal, Julien; Marsh, Herbert,; Sarrazin, Philippe; Bois, Julien

    2005-01-01

    In sport/exercise contexts, individuals use the performances of others to evaluate their own competence. In big-fish-little-pond effect (BFLPE) in educational settings, academic self-concept is positively predicted by one's own academic achievement but negatively predicted by the average achievement of others in one's school or class. Participation in programs for academically gifted students leads to lower self-concepts. In apparently the first test of the BFLPE in the physical domain, multi...

  11. 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...

  12. Multitasking and prospective memory: Resistance to the effect of interruptions in a computer-based student study setting

    OpenAIRE

    Zhang, Jining

    2013-01-01

    The present experiment examined the effect of frequent, complex and dissimilar interruptions on multitasking and prospective memory (PM) performance in a computer-based student study setting. Participants were either uninterrupted or unexpectedly interrupted three times while performing four study-related tasks, in addition to an event-based PM task. Our results show that PM, multitasking and multitasking-related behaviours, such as task-switching, were unaffected by interruptions. However, w...

  13. 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...

  14. 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.

  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. 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.

  17. 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

  18. 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.

  19. The effect of window setting technique on measuring colon disease in CT virtual colonoscopy

    International Nuclear Information System (INIS)

    Objective: To study the value of lung window and soft tissue window in measuring colon diseases with experimental CTVC examination. Methods: Twenty-four artificial polypoid diseases were placed with glue in a thoroughly cleaned porcine colon (overall length, 150 cm) that was distented with air and submerged in a water phantom and scanned 10 times on a 64-MSCT (GE Light speed) with identical scanning parameters. The data were reconstructed every. 0.625 mm and reviewed using 2D images, navigation, MPR and 3D volume-rendered images on a GE AW 4.2 workstation. The maximum diameters of the artificial polypoids were measured by two radiologists with more than 10 years working experience in lung window (W=1000, L=-700) and soft tissue window (W=400, L=40), respectively. The average value of maximum diameters of the artificial polypoids were measured for 10 times and were compared with the actual diameter. Results: Twenty-four artificial polypoid diseases and their shape, size, location and relation of diseases with bowel wall were all showed excellently. The maximum diameter measured was close to the actual diameter. The average value was mostly less than actual diameter and a few of them more than the actual diameter. The maximum diameter measured in lung window was close to the actual diameter, and there was no difference between the two data sets (t=0.431, P=0.669). There was difference between the maximum diameter measured in soft tissue window and the virtual diameter (t=2.691, P=0.010). Conclusion: In screening the colon diseases, CTVC is a good method of choice with no insult or less insult, and higher repeatability. The lung window should be chosen in measuring colon diseases in CTVC examination. (authors)

  20. 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.

  1. Biochemical and immunological basis of silymarin effect, a milk thistle (Silybum marianum) against ethanol-induced oxidative damage.

    Science.gov (United States)

    Das, Subir Kumar; Mukherjee, Sukhes

    2012-06-01

    Ethanol metabolism induces generation of excessive amount of reactive oxygen species (ROS) which results in immune dysfunction. We examined the efficacy of silymarin on ethanol-induced oxidative stress, immunomodulatory activity, and vascular function in mice blood. Effectiveness of silymarin was compared with potent antioxidant ascorbic acid. In the present study, 8- to 10-week-old male BALB/c mice (20-30 g) were divided into the four groups of six each. One group were fed with ethanol (1.6 g/kg body weight), while second group were fed with ethanol (1.6 g/kg body weight) and silybin (250 mg/kg body weight), and the third group were exposed to ethanol (250 mg/kg body weight) and ascorbic acid (250 mg/kg body weight) per day for 12 weeks. The control group was fed with isocaloric glucose solution instead of ethanol. Ethanol exposure significantly increased thiobarbituric acid reactive substance (TBARS) and nitrite levels besides glutathione-S-transferase (GST) activity, and significantly decreased reduced glutathione (GSH) content and the activities of superoxide dismutase (SOD), catalase (CAT), glutathione reductase (GR), and glutathione peroxidase (GPx) in whole blood hemolyzate, while silymarin treatment significantly normalized these altered parameters. Silymarin significantly prevented ethanol-induced, elevated activities of interleukin (IL)-10, tumor necrosis factor (TNF)-α, γ interferon (IFN-γ), vascular endothelial growth factor (VEGF)-A, and transforming growth factor (TGF)-β1, as well as decreased IL-4 activity in mice blood. These results were comparable with the activity of ascorbic acid. PMID:22409310

  2. 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...

  3. 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 ...

  4. 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. PMID:10299016

  5. Basis Weight And Moisture Machine Direction Control System To Reduce Loss Production At Leces Paper Industry

    International Nuclear Information System (INIS)

    Basis Weight and Moisture Machine Direction Control System have been constructed by using beta absorption and infrared absorption method to reduce loss production of the paper Industry at Leces Paper Industry. Quality Paper Industry product depends on variable Basis Weight and Moisture that has been set up according to the Set Point Target Production Process with the required accuracy ± 2.5 gram/m2 for Basis Weight measurement and ± 0.1% for the moisture. The advantage of this system compared to the sample method is the effective technique of measurement and the ON-LINE control of the production process without disturbing the process production. (author)

  6. Water regime effect on corrosion in the modern TPP and NPP steam turbine settings

    International Nuclear Information System (INIS)

    Effect of water regime on corrosion of TPP and NPP steam turbines was examinated. Two regimes are considered: hydrazine-ammonium (pH=9.1 +-0.1) and a regime of oxigen dosing into a condensate (pH=6.7-7.5). One- and two-circuit NPP investigation have shown that the oxigen regime is more favourable for steam turbines as it is characterized with very small amounts of specific deposits both in casings of high and low pressure

  7. 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.

  8. 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

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

    DEFF Research Database (Denmark)

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

    2016-01-01

    Relevance: Patients with musculoskeletal complaints are commonly referred to orthopaedic surgeons (OS) with 20 % of patients in primary care being referred to OS consultation. A high proportion of these referrals is not relevant for surgery and can potentially be managed entirely by physiotherapist...... with advanced clinical competencies; Clinical Specialist Physiotherapists (CSP). The use of CSPs instead of OSs to perform diagnostic assessment of patients with musculoskeletal complaints has been implemented in several countries (1). Earlier systematic reviews have evaluated CSPs effectiveness in diagnosing...... and patient satisfaction. Results should be managed cautiously as only a few of the included studies had high methodological quality and more high quality studies are needed. Impact and implications: As hospitals continuously are challenged with productivity demands, the physiotherapists’ abilities...

  10. Plasma kinetic effects on interfacial mix in settings relevant to inertial confinement fusion and laboratory experiments

    Science.gov (United States)

    Yin, L.; Albright, B. J.; Bergen, B.; Bowers, K. J.; Vold, E. L.; Molvig, K.; Fernández, J. C.; Bang, W.; Bradley, P. A.; Gautier, D. C.; Hamilton, C. E.; Palaniyappan, S.; Santiago Cordoba, M. A.; Hegelich, B. M.; Dyer, G.; Roycroft, R.

    2015-11-01

    Mixing of high-Z/low-Z interfaces in dense plasma media is a problem of importance for understanding mix in inertial confinement fusion experiments and recent experiments at the LANL Trident facility. In this presentation, we apply the VPIC particle-in-cell code with a binary collision model to explore kinetic effects of the atomic mixing. Comparisons are made to published analytic theory and hybrid modeling results and conditions are identified under which plasma kinetic behavior may lead to anomalously rapid atomic mixing. Work performed under the auspices of the U.S. DOE by the LANS, LLC, Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. Funding provided by the Los Alamos National Laboratory Directed Research and Development Program.

  11. 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

  12. 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

  13. 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

  14. 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.

  15. Tracer experiment data sets for the verification of local and meso-scale atmospheric dispersion models including topographic effects

    International Nuclear Information System (INIS)

    Software and data for nuclear energy applications are acquired, tested and distributed by several information centres; in particular, relevant computer codes are distributed internationally by the OECD/NEA Data Bank (France) and by ESTSC and EPIC/RSIC (United States). This activity is coordinated among the centres and is extended outside the OECD area through an arrangement with the IAEA. This article proposes more specifically a scheme for acquiring, storing and distributing atmospheric tracer experiment data (ATE) required for verification of atmospheric dispersion models especially the most advanced ones including topographic effects and specific to the local and meso-scale. These well documented data sets will form a valuable complement to the set of atmospheric dispersion computer codes distributed internationally. Modellers will be able to gain confidence in the predictive power of their models or to verify their modelling skills. (au)

  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. Effect of JFS set changes (JNC's Response to Action 4.3 in the 4th CRP Meeting)

    International Nuclear Information System (INIS)

    In the analysis of the present IAEA CRP, JNC used the Japanese standard 70-group constant set for fast reactors, JFS-3-J3.2, which was based on the Japanese evaluated nuclear data library, JENDL-3.2., generated and released by JAERI in 1995. Recently, JNC found that two errors were included in the procedure to generate the original JFS set. The major error was the mistreatment of the weighting function to process the group-wise constants from JENDL. The effect of this error was found to make the neutron spectrum of the calculated core too hard. Other minor error was related to the energy distribution of the secondary neutron by the inelastic and (n,2n) scattering reaction. The effect of the second error was found to make the neutron spectrum a little too soft, and somewhat to relieve the effect of the first error. In 2002, JNC generated and released a revised version of JFS set based on JENDL-3.2, named JFS-3-J3.2R, which has corrected the above problems. In the present IAEA CRP, JNC used the JFS-3-J3.2 in Phase 1, 2 and 3, and changed it to JFS-3-J3.2R from Phase 4. This report estimates the effect of the JFS change in Phase 1, 2 and 3. Main conclusions are: (1) The criticality was decreased by 0.2 - 0.3% dk; (2) The absolute value of the fuel Doppler reactivity increased by 8 - 9%; (3) For other core parameters, the effects of cross-section change were not so significant; (4) The increase of neutron lifetime by 3% can be considered as the evidence of the spectrum softening by the cross-section change. The paper includes the results for Phase 3: homogeneous burnup model, the influence to burnup reactivity by JFS change is not significant. Summarized results for Phase 3: EOC of homogeneous model show that the effect on criticality and fuel Doppler reactivity was almost the same as in Phase 1 and 2. On the other hand, the effect to sodium density reactivity was quite emphasized since the energy cancellation was not balanced like in Phase 1 and 2. The result for

  19. 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.

  20. 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

  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. 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 < 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

  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. 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. The effect of breathing and set-up errors on the cumulative dose to a lung tumor

    International Nuclear Information System (INIS)

    Background and purpose: To assess the impact of both set-up errors and respiration-induced tumor motion on the cumulative dose delivered to a clinical target volume (CTV) in lung, for an irradiation based on current clinically applied field sizes. Materials and methods: A cork phantom, having a 50 mm spherically shaped polystyrene insertion to simulate a gross tumor volume (GTV) located centrally in a lung was irradiated with two parallel opposed beams. The planned 95% isodose surface was conformed to the planning target volume (PTV) using a multi leaf collimator. The resulting margin between the CTV and the field edge was 16 mm in beam's eye view. A dose of 70 Gy was prescribed. Dose area histograms (DAHs) of the central plane of the CTV (GTV+5 mm) were determined using radiographic film for different combinations of set-up errors and respiration-induced tumor motion. The DAHs were evaluated using the population averaged tumor control probability (TCPpop) and the equivalent uniform dose (EUD) model. Results: Compared with dose volume histograms of the entire CTV, DAHs overestimate the impact of tumor motion on tumor control. Due to the choice of field sizes a large part of the PTV will receive a too low dose resulting in an EUD of the central plane of the CTV of 68.9 Gy for the static case. The EUD drops to 68.2, 66.1 and 51.1 Gy for systematic set-up errors of 5, 10 and 15 mm, respectively. For random set-up errors of 5, 10 and 15 mm (1 SD), the EUD decreases to 68.7, 67.4 and 64.9 Gy, respectively. For similar amplitudes of respiration-induced motion, the EUD decreases to 68.8, 68.5 and 67.7 Gy, respectively. For a clinically relevant scenario of 7.5 mm systematic set-up error, 3 mm random set-up error and 5 mm amplitude of breathing motion, the EUD is 66.7 Gy. This corresponds with a tumor control probability TCPpop of 41.7%, compared with 50.0% for homogeneous irradiation of the CTV to 70 Gy. Conclusion: Systematic set-up errors have a dominant effect on the

  7. 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.

  8. 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.

  9. 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...... 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...... of the decision whether to switch to second line therapy was not cost-effective, even though the test was assumed to be very inexpensive....

  10. 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...... 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...... for feedback on instruction; and (vii) for reflections in learning. Meanwhile, three categories were discovered for perceived effects of moblogs, which are: (i) perceived affective effects in terms of satisfaction and attitude; (ii) perceived social effects on students; and (iii) negative perception...

  11. 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.

  12. Effect of basis on calculation results of force field and vibrational spectrum of BeF2 molecule by LCAO MO SCF method

    International Nuclear Information System (INIS)

    The method of LCAO MO SCF in the seven different bases of the groupped Gaussian functions-two-exponent, valent-three-exponent, with account and without account of polarization d-functions on the fluorine atoms has been used to found the force constants, the frequencies and intensities of the normal vibrations in IR spectrum of the BeF2 molecule. The effect of the basis on the calculation results of the considered characteristics is analyzed. According to the calculations an anharmonicity of the deformation vibration of the BeF2 molecule is insignificant. The frequency of the full-symmetrical valent vibration of BeF2(#betta#1=712+-20 cm-1) is predicted

  13. Cell phone-supported cognitive behavioural therapy for anxiety disorders: a protocol for effectiveness studies in frontline settings

    Directory of Open Access Journals (Sweden)

    Fröberg Anders

    2011-01-01

    Full Text Available Abstract Background Reviews of randomized controlled trials (RCTs of cognitive behavioural therapy (CBT for anxiety disorders have reported large pre- to post-treatment within-group effect sizes on measures of anxiety when supplied in therapist consultations and in technology-supported settings. However, the stringent experimental control of RCTs results in a lack of external validity, which limits the generalizability of findings to real-world frontline clinical practice. We set out to examine the specification of a protocol for study of the effectiveness of cell phone-supported CBT for in situ management of anxiety disorders. Methods and design Nominal group methods were used for requirements analysis and protocol design. Making a distinction between different forms of technology-supported therapy, examination of therapists' role, and implementing trials in existing organizational and community contexts were found to be the central requirements in the protocol. Discussion The resulting protocol (NCT01205191 at clinicaltrials.gov for use in frontline clinical practice in which effectiveness, adherence, and the role of the therapists are analyzed, provides evidence for what are truly valuable cell phone-supported CBT treatments and guidance for the broader introduction of CBT in health services.

  14. 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

  15. Leading and following: an exploration of the factors that facilitate or inhibit effective leadership in critical care settings in Bahrain

    OpenAIRE

    Isa, Shawqi

    2012-01-01

    The intention of this case study research is to explore the factors that facilitate or inhibit effective leadership in Critical Care Settings (CCSs) in a government hospital in Bahrain. The study focuses on Head Nurses (HNs) working in the CCSs, since those positions play a pivotal role in creating and maintaining a Healthy Working Environment (HWE) for nursing practice. In this research the abbreviation ‘Head Nurse (HN)’ will be used and it stands for Charge Nurse/ Ward Sister/ Nurse Supervi...

  16. Innovative solutions: the effect of a workshop on reducing the experience of moral distress in an intensive care unit setting.

    Science.gov (United States)

    Beumer, Catherine M

    2008-01-01

    Moral distress is the knowledge of the ethically appropriate action to take but the inability to act upon it. This phenomenon is one experienced in the critical care setting. To help staff members cope with moral distress, a team conducted workshops at one facility to help the staff identify and cope with this distress. The workshop consisted of discussions of distressing situations in the intensive care unit, didactic information on moral distress, formulation of an individual plan to reduce stress, and strategies to deal with moral distress in the intensive care unit. This article discusses the workshop and its effect on participants' coping with moral distress. PMID:18953194

  17. 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...

  18. 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....

  19. 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. 

  20. An effective attentional set for a specific colour does not prevent capture by infrequently presented motion distractors.

    Science.gov (United States)

    Retell, James D; Becker, Stefanie I; Remington, Roger W

    2016-07-01

    An organism's survival depends on the ability to rapidly orient attention to unanticipated events in the world. Yet, the conditions needed to elicit such involuntary capture remain in doubt. Especially puzzling are spatial cueing experiments, which have consistently shown that involuntary shifts of attention to highly salient distractors are not determined by stimulus properties, but instead are contingent on attentional control settings induced by task demands. Do we always need to be set for an event to be captured by it, or is there a class of events that draw attention involuntarily even when unconnected to task goals? Recent results suggest that a task-irrelevant event will capture attention on first presentation, suggesting that salient stimuli that violate contextual expectations might automatically capture attention. Here, we investigated the role of contextual expectation by examining whether an irrelevant motion cue that was presented only rarely (∼3-6% of trials) would capture attention when observers had an active set for a specific target colour. The motion cue had no effect when presented frequently, but when rare produced a pattern of interference consistent with attentional capture. The critical dependence on the frequency with which the irrelevant motion singleton was presented is consistent with early theories of involuntary orienting to novel stimuli. We suggest that attention will be captured by salient stimuli that violate expectations, whereas top-down goals appear to modulate capture by stimuli that broadly conform to contextual expectations. PMID:26299891