Electron correlation within the relativistic no-pair approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Almoukhalalati, Adel; Saue, Trond, E-mail: trond.saue@irsamc.ups-tlse.fr; Knecht, Stefan

This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the “exact” value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within themore » no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying minmax principle and our theoretical analysis. We also show that the relativistic correlation energy, obtained from no-pair full MCSCF calculations, scales at worst as X{sup −2} with respect to the cardinal number X of our correlation-consistent basis sets optimized for the two-electron atoms. This is better than the X{sup −1} scaling suggested by previous studies, but worse than the X{sup −3} scaling observed in the nonrelativistic domain. The well-known 1/Z- expansion in nonrelativistic atomic theory follows from coordinate scaling. We point out that coordinate scaling for consistency should be accompanied by velocity scaling. In the nonrelativistic domain this comes about automatically, whereas in the relativistic domain an explicit scaling of the speed of light is required. This in turn explains why the relativistic correlation energy to the lowest order is not independent of nuclear charge, in contrast to nonrelativistic theory.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, Kirk A., E-mail: kipeters@wsu.edu

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. Bothmore » 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 value by ∼1 kcal/mol.« less

Møller-Plesset perturbation energies and distances for HeC(20) extrapolated to the complete basis set limit.

PubMed

Varandas, A J C

2009-02-01

The potential energy surface for the C(20)-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation without such a correction provides a reliable scheme to elude the basis-set-superposition error. Converged attributes are obtained for the C(20)-He interaction, which are used to predict the fullerene dimer ones. Time requirements show that the method can be drastically more economical than the counterpoise procedure and even competitive with Kohn-Sham density functional theory for the title system.

Maximum Likelihood Estimation in Meta-Analytic Structural Equation Modeling

ERIC Educational Resources Information Center

Oort, Frans J.; Jak, Suzanne

2016-01-01

Meta-analytic structural equation modeling (MASEM) involves fitting models to a common population correlation matrix that is estimated on the basis of correlation coefficients that are reported by a number of independent studies. MASEM typically consist of two stages. The method that has been found to perform best in terms of statistical…

A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)

NASA Technical Reports Server (NTRS)

Woon, D. E.; Loew, G. H. (Principal Investigator)

1995-01-01

Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2 sigma+ to 2 pi as the chain is extended. For C4H, the 2 sigma+ state was found to lie only 72 cm-1 below the 2 pi state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.

Methods for converging correlation energies within the dielectric matrix formalism

NASA Astrophysics Data System (ADS)

Dixit, Anant; Claudot, Julien; Gould, Tim; Lebègue, Sébastien; Rocca, Dario

2018-03-01

Within the dielectric matrix formalism, the random-phase approximation (RPA) and analogous methods that include exchange effects are promising approaches to overcome some of the limitations of traditional density functional theory approximations. The RPA-type methods however have a significantly higher computational cost, and, similarly to correlated quantum-chemical methods, are characterized by a slow basis set convergence. In this work we analyzed two different schemes to converge the correlation energy, one based on a more traditional complete basis set extrapolation and one that converges energy differences by accounting for the size-consistency property. These two approaches have been systematically tested on the A24 test set, for six points on the potential-energy surface of the methane-formaldehyde complex, and for reaction energies involving the breaking and formation of covalent bonds. While both methods converge to similar results at similar rates, the computation of size-consistent energy differences has the advantage of not relying on the choice of a specific extrapolation model.

Estimating and Identifying Unspecified Correlation Structure for Longitudinal Data

PubMed Central

Hu, Jianhua; Wang, Peng; Qu, Annie

2014-01-01

Identifying correlation structure is important to achieving estimation efficiency in analyzing longitudinal data, and is also crucial for drawing valid statistical inference for large size clustered data. In this paper, we propose a nonparametric method to estimate the correlation structure, which is applicable for discrete longitudinal data. We utilize eigenvector-based basis matrices to approximate the inverse of the empirical correlation matrix and determine the number of basis matrices via model selection. A penalized objective function based on the difference between the empirical and model approximation of the correlation matrices is adopted to select an informative structure for the correlation matrix. The eigenvector representation of the correlation estimation is capable of reducing the risk of model misspecification, and also provides useful information on the specific within-cluster correlation pattern of the data. We show that the proposed method possesses the oracle property and selects the true correlation structure consistently. The proposed method is illustrated through simulations and two data examples on air pollution and sonar signal studies. PMID:26361433

A Correlated Ab Initio Study of Linear Carbon-Chain Radicals C(sub n)H (n=2-7)

NASA Technical Reports Server (NTRS)

Woon, David E.

1995-01-01

Linear carbon-chain radicals C(sub n) H for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Sigma(+) to 2Pi as the chain is extended. For C4H, the 2Sigma(+) state was found to lie only 72 cm(exp -1) below the 2Pi state in the estimated complete basis set limit for valence correlation. The C2H(-) and C3H(-) anions have also been characterized.

Shape and energy consistent pseudopotentials for correlated electron systems

PubMed Central

Needs, R. J.

2017-01-01

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy consistent correlated electron pseudopotentials (eCEPPs) are constructed for H, Li–F, Sc–Fe, and Cu. Their accuracy is quantified by comparing the relaxed molecular geometries and dissociation energies which they provide with all electron results, with all quantities evaluated using coupled cluster singles, doubles, and triples calculations. Errors inherent in the pseudopotentials are also compared with those arising from a number of approximations commonly used with pseudopotentials. The eCEPPs provide a significant improvement in optimised geometries and dissociation energies for small molecules, with errors for the latter being an order-of-magnitude smaller than for Hartree-Fock-based pseudopotentials available in the literature. Gaussian basis sets are optimised for use with these pseudopotentials. PMID:28571391

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

PubMed

Kurashige, Yuki; Yanai, Takeshi

2011-09-07

We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics

The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

NASA Astrophysics Data System (ADS)

Choi, Chu Hwan

2002-09-01

Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets. Again they prove superior to conventional extended basis sets. Based on these results, we recommend our general approach as a highly efficient, accurate method for calculating weakly interacting systems.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

NASA Astrophysics Data System (ADS)

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-01

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

PubMed

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-14

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Moller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

NASA Astrophysics Data System (ADS)

Balabanov, Nikolai B.; Peterson, Kirk A.

2005-08-01

Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn. Two families of basis sets, nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic, are presented that range in quality from triple-ζ to quintuple-ζ. Separate sets are developed for the description of valence (3d4s) electron correlation (cc-pVnZ and cc-pVnZ-DK; n =T,Q, 5) and valence plus outer-core (3s3p3d4s) correlation (cc-pwCVnZ and cc-pwCVnZ-DK; n =T,Q, 5), as well as these sets augmented by additional diffuse functions for the description of negative ions and weak interactions (aug-cc-pVnZ and aug-cc-pVnZ-DK). Extensive benchmark calculations at the coupled cluster level of theory are presented for atomic excitation energies, ionization potentials, and electron affinities, as well as molecular calculations on selected hydrides (TiH, MnH, CuH) and other diatomics (TiF, Cu2). In addition to observing systematic convergence towards the CBS limits, both 3s3p electron correlation and scalar relativity are calculated to strongly impact many of the atomic and molecular properties investigated for these first-row transition metal species.

Benchmark quality total atomization energies of small polyatomic molecules

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Taylor, Peter R.

1997-05-01

Successive coupled-cluster [CCSD(T)] calculations in basis sets of spdf, spdfg, and spdfgh quality, combined with separate Schwartz-type extrapolations A+B/(l+1/2)α of the self-consistent field (SCF) and correlation energies, permit the calculations of molecular total atomization energies (TAEs) with a mean absolute error of as low as 0.12 kcal/mol. For the largest molecule treated, C2H4, we find ∑D0=532.0 kcal/mol, in perfect agreement with experiment. The aug-cc-pV5Z basis set recovers on average about 99% of the valence correlation contribution to the TAE, and essentially the entire SCF contribution.

Relativistic well-tempered Gaussian basis sets for helium through mercury. Breit interaction included

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okada, S.; Shinada, M.; Matsuoka, O.

1990-10-01

A systematic calculation of new relativistic Gaussian basis sets is reported. The new basis sets are similar to the previously reported ones (J. Chem. Phys. {bold 91}, 4193 (1989)), but, in the calculation, the Breit interaction has been explicitly included besides the Dirac--Coulomb Hamiltonian. They have been adopted for the calculation of the self-consistent field effect on the Breit interaction energies and are expected to be useful for the studies on higher-order effects such as the electron correlations and other quantum electrodynamical effects.

Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta

NASA Astrophysics Data System (ADS)

van Mourik, Tanja

1999-02-01

The potential energy curves of the rare gas dimers He2, Ne2, and Ar2 have been computed using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets through triply augmented t-aug-cc-pV6Z sets, with the augmented sextuple basis sets being reported herein. Several methods for including electron correlation were investigated, namely Moller-Plesset perturbation theory (MP2, MP3 and MP4) and coupled cluster theory [CCSD and CCSD(T)]. For He2CCSD(T)/d-aug-cc-pV6Z calculations yield a well depth of 7.35cm-1 (10.58K), with an estimated complete basis set (CBS) limit of 7.40cm-1 (10.65K). The latter is smaller than the 'exact' well depth (Aziz, R. A., Janzen, A. R., and Moldover, M. R., 1995, Phys. Rev. Lett., 74, 1586) by about 0.2cm-1 (0.35K). The Ne well depth, computed with the CCSD(T)/d-aug-cc-pV6Z method, is 28.31cm-1 and the estimated CBS limit is 28.4cm-1, approximately 1cm-1 smaller than the empirical potential of Aziz, R. A., and Slaman, M., J., 1989, Chem. Phys., 130, 187. Inclusion of core and core-valence correlation effects has a negligible effect on the Ne well depth, decreasing it by only 0.04cm-1. For Ar2, CCSD(T)/ d-aug-cc-pV6Z calculations yield a well depth of 96.2cm-1. The corresponding HFDID potential of Aziz, R. A., 1993, J. chem. Phys., 99, 4518 predicts of D of 99.7cm-1. Inclusion of core and core-valence effects in Ar increases the well depth and decreases the discrepancy by approximately 1cm-1.

CCSDT calculations of molecular equilibrium geometries

NASA Astrophysics Data System (ADS)

Halkier, Asger; Jørgensen, Poul; Gauss, Jürgen; Helgaker, Trygve

1997-08-01

CCSDT equilibrium geometries of CO, CH 2, F 2, HF, H 2O and N 2 have been calculated using the correlation-consistent cc-pVXZ basis sets. Similar calculations have been performed for SCF, CCSD and CCSD(T). In general, bond lengths decrease when improving the basis set and increase when improving the N-electron treatment. CCSD(T) provides an excellent approximation to CCSDT for bond lengths as the largest difference between CCSDT and CCSD(T) is 0.06 pm. At the CCSDT/cc-pVQZ level, basis set deficiencies, neglect of higher-order excitations, and incomplete treatment of core-correlation all give rise to errors of a few tenths of a pm, but to a large extent, these errors cancel. The CCSDT/cc-pVQZ bond lengths deviate on average only by 0.11 pm from experiment.

A sample design for globally consistent biomass estimation using lidar data from the Geoscience Laser Altimeter System (GLAS)

Treesearch

Sean P. Healey; Paul L. Patterson; Sassan S. Saatchi; Michael A. Lefsky; Andrew J. Lister; Elizabeth A. Freeman

2012-01-01

Lidar height data collected by the Geosciences Laser Altimeter System (GLAS) from 2002 to 2008 has the potential to form the basis of a globally consistent sample-based inventory of forest biomass. GLAS lidar return data were collected globally in spatially discrete full waveform "shots," which have been shown to be strongly correlated with aboveground forest...

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kersten, J. A. F., E-mail: jennifer.kersten@cantab.net; Alavi, Ali, E-mail: a.alavi@fkf.mpg.de; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart

2016-08-07

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses andmore » compares two contrasting “universal” explicitly correlated approaches that fit into the FCIQMC framework: the [2]{sub R12} method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mE{sub h} to 3-4 mE{sub h}. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.« less

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim

2009-11-01

Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficients that are optimal for molecular systems containing first row elements differ from those optimized for second row analogs, hence values optimized for a combined set of first and second row systems are also presented. The new coefficients are shown to produce excellent results in both Schwenke-style and equivalent power-law-based two-point CBS extrapolations, with the MP2-F12/cc-pV(D,T)Z-F12 extrapolations producing an average error of just 0.17 mEh with a maximum error of 0.49 for a collection of 23 small molecules. The use of larger basis sets, i.e., cc-pV(T,Q)Z-F12 and aug-cc-pV(Q,5)Z, in extrapolations of the MP2-F12 correlation energy leads to average errors that are smaller than the degree of confidence in the reference data (˜0.1 mEh). The latter were obtained through use of very large basis sets in MP2-F12 calculations on small molecules containing both first and second row elements. CBS limits obtained from optimized coefficients for conventional MP2 are only comparable to the accuracy of the MP2-F12/cc-pV(D,T)Z-F12 extrapolation when the aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z basis sets are used. The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. The use of larger basis sets in the CCSD-F12b extrapolations produces correlation energies with accuracies exceeding the confidence in the reference data (also obtained in large basis set F12 calculations). It is demonstrated that the use of the 3C(D) Ansatz is preferred for MP2-F12 CBS extrapolations. Optimal values of the geminal Slater exponent are presented for the diagonal, fixed amplitude Ansatz in MP2-F12 calculations, and these are also recommended for CCSD-F12b calculations.

A technique for measuring vertically and horizontally polarized microwave brightness temperatures using electronic polarization-basis rotation

NASA Technical Reports Server (NTRS)

Gasiewski, Albin J.

1992-01-01

This technique for electronically rotating the polarization basis of an orthogonal-linear polarization radiometer is based on the measurement of the first three feedhorn Stokes parameters, along with the subsequent transformation of this measured Stokes vector into a rotated coordinate frame. The technique requires an accurate measurement of the cross-correlation between the two orthogonal feedhorn modes, for which an innovative polarized calibration load was developed. The experimental portion of this investigation consisted of a proof of concept demonstration of the technique of electronic polarization basis rotation (EPBR) using a ground based 90-GHz dual orthogonal-linear polarization radiometer. Practical calibration algorithms for ground-, aircraft-, and space-based instruments were identified and tested. The theoretical effort consisted of radiative transfer modeling using the planar-stratified numerical model described in Gasiewski and Staelin (1990).

Correlates of Romantic Love

ERIC Educational Resources Information Center

Dion, Kenneth L.; Dion, Karen K.

1973-01-01

Relationships between internal-external control and romantic love were hypothesized on the basis of a social influence interpretation and the view that romantic love is culturally stereotyped as an external force. Consistent with these perspectives, proportionally fewer internals than externals reported having been romantically attached. (Author)

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements.

PubMed

Höfener, Sebastian; Bischoff, Florian A; Glöss, Andreas; Klopper, Wim

2008-06-21

In the recent years, Slater-type geminals (STGs) have been used with great success to expand the first-order wave function in an explicitly-correlated perturbation theory. The present work reports on this theory's implementation in the framework of the Turbomole suite of programs. A formalism is presented for evaluating all of the necessary molecular two-electron integrals by means of the Obara-Saika recurrence relations, which can be applied when the STG is expressed as a linear combination of a small number (n) of Gaussians (STG-nG geminal basis). In the Turbomole implementation of the theory, density fitting is employed and a complementary auxiliary basis set (CABS) is used for the resolution-of-the-identity (RI) approximation of explicitly-correlated theory. By virtue of this RI approximation, the calculation of molecular three- and four-electron integrals is avoided. An approximation is invoked to avoid the two-electron integrals over the commutator between the operators of kinetic energy and the STG. This approximation consists of computing commutators between matrices in place of operators. Integrals over commutators between operators would have occurred if the theory had been formulated and implemented as proposed originally. The new implementation in Turbomole was tested by performing a series of calculations on rotational conformers of the alkanols n-propanol through n-pentanol. Basis-set requirements concerning the orbital basis, the auxiliary basis set for density fitting and the CABS were investigated. Furthermore, various (constrained) optimizations of the amplitudes of the explicitly-correlated double excitations were studied. These amplitudes can be optimized in orbital-variant and orbital-invariant manners, or they can be kept fixed at the values governed by the rational generator approach, that is, by the electron cusp conditions. Electron-correlation effects beyond the level of second-order perturbation theory were accounted for by conventional coupled-cluster calculations with single, double and perturbative triple excitations [CCSD(T)]. The explicitly-correlated perturbation theory results were combined with CCSD(T) results and compared with literature data obtained by basis-set extrapolation.

Nondynamical correlation energy in model molecular systems

NASA Astrophysics Data System (ADS)

Chojnacki, Henryk

The hypersurfaces for the deprotonation processes have been studied at the nonempirical level for H3O+, NH+4, PH+4, and H3S+ cations within their correlation consistent basis set. The potential energy curves were calculated and nondynamical correlation energies analyzed. We have found that the restricted Hartree-Fock wavefunction leads to the improper dissociation limit and, in the three latest cases requires multireference description. We conclude that these systems may be treated as a good models for interpretation of the proton transfer mechanism as well as for testing one-determinantal or multireference cases.

Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

NASA Astrophysics Data System (ADS)

Toda, Jordi; Fischer, Michael; Jorge, Miguel; Gomes, José R. B.

2013-11-01

Simultaneous adsorption of two water molecules on open metal sites of the HKUST-1 metal-organic framework (MOF), modeled with a Cu2(HCOO)4 cluster, was studied by means of density functional theory (DFT) and second-order Moller-Plesset (MP2) approaches together with correlation consistent basis sets. Experimental geometries and MP2 energetic data extrapolated to the complete basis set limit were used as benchmarks for testing the accuracy of several different exchange-correlation functionals in the correct description of the water-MOF interaction. M06-L and some LC-DFT methods arise as the most appropriate in terms of the quality of geometrical data, energetic data and computational resources needed.

Evaluation of Density Functionals and Basis Sets for Carbohydrates

USDA-ARS?s Scientific Manuscript database

Correlated ab initio wave function calculations using MP2/aug-cc-pVTZ model chemistry have been performed for three test sets of gas phase saccharide conformations to provide reference values for their relative energies. The test sets consist of 15 conformers of alpha and beta-D-allopyranose, 15 of ...

Theoretical study of the XP3 (X = Al, B, Ga) clusters

NASA Astrophysics Data System (ADS)

Ueno, Leonardo T.; Lopes, Cinara; Malaspina, Thaciana; Roberto-Neto, Orlando; Canuto, Sylvio; Machado, Francisco B. C.

2012-05-01

The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with Cs, C2v and C3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit.

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

NASA Astrophysics Data System (ADS)

Phillips, Jordan J.; Zgid, Dominika

2014-06-01

We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H32 finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.

Theoretical dissociation energies for the alkali and alkaline-earth monofluorides and monochlorides

NASA Technical Reports Server (NTRS)

Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H.

1986-01-01

Spectroscopic parameters are accurately determined for the alkali and alkaline-earth monofluorides and monochlorides by means of ab initio self-consistent field and correlated wave function calculations. Numerical Hartree-Fock calculations are performed on selected systems to ensure that the extended Slater basis sets employed are near the Hartree-Fock limit. Since the bonding is predominantly electrostatic in origin, a strong correlation exists between the dissociation energy (to ions) and the spectroscopic parameter r(e). By dissociating to the ionic limits, most of the differential correlation effects can be embedded in the accurate experimental electron affinities and ionization potentials.

Handbook of Parenting. Volume 2: Biology and Ecology of Parenting.

ERIC Educational Resources Information Center

Bornstein, Marc H., Ed.

Concerned with social settings and correlates of parenting, this volume, the second of four volumes on parenting deals specifically with the biology and the ecology of parenting. The volume consists of 12 chapters as follows: (1) "Hormonal Basis of Parenting in Mammals" (Jay S. Rosenblatt); (2) "Parenting in Primates" (Kim A.…

Seven-quasiparticle bands in Ce139

NASA Astrophysics Data System (ADS)

Chanda, Somen; Bhattacharjee, Tumpa; Bhattacharyya, Sarmishtha; Mukherjee, Anjali; Basu, Swapan Kumar; Ragnarsson, I.; Bhowmik, R. K.; Muralithar, S.; Singh, R. P.; Ghugre, S. S.; Pramanik, U. Datta

2009-05-01

The high spin states in the Ce139 nucleus have been studied by in-beam γ-spectroscopic techniques using the reaction Te130(C12,3n)Ce139 at Ebeam=65 MeV. A gamma detector array, consisting of five Compton-suppressed Clover detectors was used for coincidence measurements. 15 new levels have been proposed and 28 new γ transitions have been assigned to Ce139 on the basis of γγ coincidence data. The level scheme of Ce139 has been extended above the known 70 ns (19)/(2)- isomer up to ~6.1 MeV in excitation energy and (35)/(2)ℏ in spin. The spin-parity assignments for most of the newly proposed levels have been made using the deduced Directional Correlation from Oriented states of nuclei (DCO ratio) and the Polarization Directional Correlation from Oriented states (PDCO ratio) for the de-exciting transitions. The observed level structure has been compared with a large basis shell model calculation and also with the predictions from cranked Nilsson-Strutinsky (CNS) calculations. A general consistency has been observed between these two different theoretical approaches.

The complex-scaled multiconfigurational spin-tensor electron propagator method for low-lying shape resonances in Be-, Mg- and Ca-

NASA Astrophysics Data System (ADS)

Tsogbayar, Tsednee; Yeager, Danny L.

2017-01-01

We further apply the complex scaled multiconfigurational spin-tensor electron propagator method (CMCSTEP) for the theoretical determination of resonance parameters with electron-atom systems including open-shell and highly correlated (non-dynamical correlation) atoms and molecules. The multiconfigurational spin-tensor electron propagator method (MCSTEP) developed and implemented by Yeager and his coworkers for real space gives very accurate and reliable ionization potentials and electron affinities. CMCSTEP uses a complex scaled multiconfigurational self-consistent field (CMCSCF) state as an initial state along with a dilated Hamiltonian where all of the electronic coordinates are scaled by a complex factor. CMCSTEP is designed for determining resonances. We apply CMCSTEP to get the lowest 2P (Be-, Mg-) and 2D (Mg-, Ca-) shape resonances using several different basis sets each with several complete active spaces. Many of these basis sets we employ have been used by others with different methods. Hence, we can directly compare results with different methods but using the same basis sets.

Electronic and spectroscopic characterizations of SNP isomers

NASA Astrophysics Data System (ADS)

Trabelsi, Tarek; Al Mogren, Muneerah Mogren; Hochlaf, Majdi; Francisco, Joseph S.

2018-02-01

High-level ab initio electronic structure calculations were performed to characterize SNP isomers. In addition to the known linear SNP, cyc-PSN, and linear SPN isomers, we identified a fourth isomer, linear PSN, which is located ˜2.4 eV above the linear SNP isomer. The low-lying singlet and triplet electronic states of the linear SNP and SPN isomers were investigated using a multi-reference configuration interaction method and large basis set. Several bound electronic states were identified. However, their upper rovibrational levels were predicted to pre-dissociate, leading to S + PN, P + NS products, and multi-step pathways were discovered. For the ground states, a set of spectroscopic parameters were derived using standard and explicitly correlated coupled-cluster methods in conjunction with augmented correlation-consistent basis sets extrapolated to the complete basis set limit. We also considered scalar and core-valence effects. For linear isomers, the rovibrational spectra were deduced after generation of their 3D-potential energy surfaces along the stretching and bending coordinates and variational treatments of the nuclear motions.

Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements

PubMed Central

2015-01-01

We present an implementation of single residues for response functions to arbitrary order using a recursive approach. Explicit expressions in terms of density-matrix-based response theory for the single residues of the linear, quadratic, cubic, and quartic response functions are also presented. These residues correspond to one-, two-, three- and four-photon transition matrix elements. The newly developed code is used to calculate the one-, two-, three- and four-photon absorption cross sections of para-nitroaniline and para-nitroaminostilbene, making this the first treatment of four-photon absorption in the framework of response theory. We find that the calculated multiphoton absorption cross sections are not very sensitive to the size of the basis set as long as a reasonably large basis set with diffuse functions is used. The choice of exchange–correlation functional, however, significantly affects the calculated cross sections of both charge-transfer transitions and other transitions, in particular, for the larger para-nitroaminostilbene molecule. We therefore recommend the use of a range-separated exchange–correlation functional in combination with the augmented correlation-consistent double-ζ basis set aug-cc-pVDZ for the calculation of multiphoton absorption properties. PMID:25821415

Image velocimetry for clouds with relaxation labeling based on deformation consistency

NASA Astrophysics Data System (ADS)

Horinouchi, Takeshi; Murakami, Shin-ya; Kouyama, Toru; Ogohara, Kazunori; Yamazaki, Atsushi; Yamada, Manabu; Watanabe, Shigeto

2017-08-01

Correlation-based cloud tracking has been extensively used to measure atmospheric winds, but still difficulty remains. In this study, aiming at developing a cloud tracking system for Akatsuki, an artificial satellite orbiting Venus, a formulation is developed for improving the relaxation labeling technique to select appropriate peaks of cross-correlation surfaces which tend to have multiple peaks. The formulation makes an explicit use of consistency inherent in the type of cross-correlation method where template sub-images are slid without deformation; if the resultant motion vectors indicate a too-large deformation, it is contradictory to the assumption of the method. The deformation consistency is exploited further to develop two post processes; one clusters the motion vectors into groups within each of which the consistency is perfect, and the other extends the groups using the original candidate lists. These processes are useful to eliminate erroneous vectors, distinguish motion vectors at different altitudes, and detect phase velocities of waves in fluids such as atmospheric gravity waves. As a basis of the relaxation labeling and the post processes as well as uncertainty estimation, the necessity to find isolated (well-separated) peaks of cross-correlation surfaces is argued, and an algorithm to realize it is presented. All the methods are implemented, and their effectiveness is demonstrated with initial images obtained by the ultraviolet imager onboard Akatsuki. Since the deformation consistency regards the logical consistency inherent in template matching methods, it should have broad application beyond cloud tracking.

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

PubMed

Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda, Evanildo G; Sauer, Stephan P A

2016-02-05

Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles with noniterative triple excitations [CCSD(T)] calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr, and the AQZP basis set for Xe. For the dimers also, zero-point vibrational (ZPV) corrections are obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, ZPV, and relativistic corrections for the shieldings and chemical shifts is analyzed. © 2015 Wiley Periodicals, Inc.

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr

NASA Astrophysics Data System (ADS)

Feng, Rulin; Peterson, Kirk A.

2017-08-01

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP0 for PuO2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO2 is predicted to be the 0 g +5Σ state.

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

PubMed

Feng, Rulin; Peterson, Kirk A

2017-08-28

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO 2 is predicted to be the Σ0g+5 state.

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.

PubMed

Womack, James C; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-11-28

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

NASA Astrophysics Data System (ADS)

Womack, James C.; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-11-01

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

Composite vibrational spectroscopy of the group 12 difluorides: ZnF2, CdF2, and HgF2.

PubMed

Solomonik, Victor G; Smirnov, Alexander N; Navarkin, Ilya S

2016-04-14

The vibrational spectra of group 12 difluorides, MF2 (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF2 bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

Composite vibrational spectroscopy of the group 12 difluorides: ZnF2, CdF2, and HgF2

NASA Astrophysics Data System (ADS)

Solomonik, Victor G.; Smirnov, Alexander N.; Navarkin, Ilya S.

2016-04-01

The vibrational spectra of group 12 difluorides, MF2 (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF2 bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

PubMed

Mackie, Iain D; DiLabio, Gino A

2011-10-07

The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster single double, coupled-cluster single double (triple) (CCSD(T))), correlation-consistent basis sets (aug-cc-pVXZ, X = D, T, Q), two-point complete basis set energy extrapolations, and counterpoise corrections. For this work, complete basis set results were estimated from averaged counterpoise and non-counterpoise-corrected CCSD(T) binding energies obtained from extrapolations with aug-cc-pVQZ and aug-cc-pVTZ basis sets. It is demonstrated that, in almost all cases, binding energies converge more rapidly to the basis set limit by averaging the counterpoise and non-counterpoise corrected values than by using either counterpoise or non-counterpoise methods alone. Examination of the effect of basis set size and electron correlation shows that the triples contribution to the CCSD(T) binding energies is fairly constant with the basis set size, with a slight underestimation with CCSD(T)∕aug-cc-pVDZ compared to the value at the (estimated) complete basis set limit, and that contributions to the binding energies obtained by MP2 generally overestimate the analogous CCSD(T) contributions. Taking these factors together, we conclude that the binding energies for non-covalently bonded systems can be accurately determined using a composite method that combines CCSD(T)∕aug-cc-pVDZ with energy corrections obtained using basis set extrapolated MP2 (utilizing aug-cc-pVQZ and aug-cc-pVTZ basis sets), if all of the components are obtained by averaging the counterpoise and non-counterpoise energies. With such an approach, binding energies for the set of ten dimers are predicted with a mean absolute deviation of 0.02 kcal/mol, a maximum absolute deviation of 0.05 kcal/mol, and a mean percent absolute deviation of only 1.7%, relative to the (estimated) complete basis set CCSD(T) results. Use of this composite approach to an additional set of eight dimers gave binding energies to within 1% of previously published high-level data. It is also shown that binding within parallel and parallel-crossed conformations of naphthalene dimer is predicted by the composite approach to be 9% greater than that previously reported in the literature. The ability of some recently developed dispersion-corrected density-functional theory methods to predict the binding energies of the set of ten small dimers was also examined. © 2011 American Institute of Physics

VizieR Online Data Catalog: Cyanomethyl anion and its deuterated derivatives (Liton+, 2014)

NASA Astrophysics Data System (ADS)

Liton, M.; Das., A.; Chakrabarti, S. K.

2013-11-01

We performed detailed quantum chemical simulations to present the spectral properties (infrared, electronic, and rotational) of various forms of the cyanomethyl radical. Moller-Plesset perturbation theory along with the triple-zeta, correlation-consistent basis set is used to obtain different spectroscopic constants of CH2CN-, CHDCN-, and CD2CN- in the gas phase. (4 data files).

VizieR Online Data Catalog: Cyanomethyl anion and its deuterated derivatives (Majumdar+, 2014)

NASA Astrophysics Data System (ADS)

Majumdar, L.; Das., A.; Chakrabarti, S. K.

2013-11-01

We performed detailed quantum chemical simulations to present the spectral properties (infrared, electronic, and rotational) of various forms of the cyanomethyl radical. Moller-Plesset perturbation theory along with the triple-zeta, correlation-consistent basis set is used to obtain different spectroscopic constants of CH2CN-, CHDCN-, and CD2CN- in the gas phase. (4 data files).

Seven-quasiparticle bands in {sup 139}Ce

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chanda, Somen; Bhattacharjee, Tumpa; Bhattacharyya, Sarmishtha

2009-05-15

The high spin states in the {sup 139}Ce nucleus have been studied by in-beam {gamma}-spectroscopic techniques using the reaction {sup 130}Te({sup 12}C,3n){sup 139}Ce at E{sub beam}=65 MeV. A gamma detector array, consisting of five Compton-suppressed Clover detectors was used for coincidence measurements. 15 new levels have been proposed and 28 new {gamma} transitions have been assigned to {sup 139}Ce on the basis of {gamma}{gamma} coincidence data. The level scheme of {sup 139}Ce has been extended above the known 70 ns (19/2){sup -} isomer up to {approx}6.1 MeV in excitation energy and (35/2)({Dirac_h}/2{pi}) in spin. The spin-parity assignments for most ofmore » the newly proposed levels have been made using the deduced Directional Correlation from Oriented states of nuclei (DCO ratio) and the Polarization Directional Correlation from Oriented states (PDCO ratio) for the de-exciting transitions. The observed level structure has been compared with a large basis shell model calculation and also with the predictions from cranked Nilsson-Strutinsky (CNS) calculations. A general consistency has been observed between these two different theoretical approaches.« less

Anharmonic Vibrational Spectroscopy of the F-(H20)n, complexes, n=1,2

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Xantheas, Sotiris; Gerber, R. Benny; Kwak, Dochan (Technical Monitor)

2003-01-01

We report anharmonic vibrational spectra (fundamentals, first overtones) for the F-(H(sub 2)O) and F-(H(sub 2)O)2 clusters computed at the MP2 and CCSD(T) levels of theory with basis sets of triple zeta quality. Anharmonic corrections were estimated via the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The CC-VSCF anharmonic spectra obtained on the potential energy surfaces evaluated at the CCSD(T) level of theory are the first ones reported at a correlated level beyond MP2. We have found that the average basis set effect (TZP vs. aug-cc-pVTZ) is on the order of 30-40 cm(exp -1), whereas the effects of different levels of electron correlation [MP2 vs. CCSD(T)] are smaller, 20-30 cm(exp -1). However, the basis set effect is much larger in the case of the H-bonded O-H stretch of the F-(H(sub 2)O) cluster amounting to 100 cm(exp -1) for the fundamentals and 200 cm (exp -1) for the first overtones. Our calculations are in agreement with the limited available set of experimental data for the F-(H(sub 2)O) and F-(H(sub 2)O)2 systems and provide additional information that can guide further experimental studies.

Prediction of thoracic dimensions and spine length on the basis of individual pelvic dimensions: validation of the use of pelvic inlet width obtained by radiographs compared with computed tomography.

PubMed

Gold, Meryl; Dombek, Michael; Miller, Patricia E; Emans, John B; Glotzbecker, Michael P

2014-01-01

Retrospective review. To validate the pelvic inlet width (PIW) measurement obtained on radiograph as an independent standard used to correlate with thoracic dimensions (TDs) in treated and untreated patients with early-onset scoliosis. In children with early-onset scoliosis, the change in TD and spine length is a key treatment goal. Quantifying this change is confounded by varied growth rates and differing diagnoses. PIW measured on computed tomographic (CT) scan in patients without scoliosis has been shown to correlate with TD in an age-independent manner. The first arm included 49 patients with scoliosis who had both a CT scan and pelvic radiograph. Agreement between PIW measurements on CT scan and radiograph was analyzed. The second arm consisted of 163 patients (age, 0.2-18.7 yr), with minimal spinal deformity (mean Cobb, 9.0°) and radiographs in which PIW was measurable. PIW was compared with previously published CT-based TD measurements; maximal chest width, T1-T12 height, and T1-S1 height. Linear regression analysis was used to develop and validate sex-specific predictive equations for each TD measurement on the basis of PIW. Interobserver reliability was evaluated for all measurements. Bland-Altman analysis indicated agreement with no dependence on observed value, but a consistent 8.5 mm (95% CI: 7.2-9.9 mm) difference in CT scan measurement compared with radiographical PIW measurement. Sex and PIW were significantly correlated to each TD measurement (P < 0.01). Predictive models were validated and may be used to estimate TD measurements on the basis of sex and radiographical PIW. Intraclass correlation coefficients for all measurements were between 0.978 and 0.997. PIW on radiographs and CT scan correlate in patients with deformity and with spine and TD in patients with minimal deformity. It is a fast, reliable method of assessing growth while lowering patient's radiation exposure. It can be reliably used to assess patients with early-onset scoliosis and the impact surgical treatment has on chest and spinal growth. 3.

The torsional energy profile of 1,2-diphenylethane: an ab initio study

NASA Astrophysics Data System (ADS)

Ivanov, Petko M.

1997-08-01

Ab initio molecular orbital calculations were carried out for the antiperiplanar (ap), the synclinal (sc), phenyl/phenyl eclipsed (syn barrier), and phenyl/H eclipsed (ap/sc barrier) conformations of 1,2-diphenylethane, and the energy ordering of conformations thus obtained was compared with the torsional energy profile estimated with the MM2 and MM3 molecular mechanics force fields. The basis set effect on the results was studied at the restricted Hartree-Fock (RHF) self-consistent field (SCF) level of theory, and the electron correlation energies were corrected by the second-order (MP2) Møller-Plesset perturbation treatment using the 6-31G * basis set. The performance of a DFT model (Becke-style three-parameter hybrid method using the correlation functional of Lee, Yang and Parr, B3LYP) was also tested to assess relative energies of the conformations using two basis sets, 6-31G * and 6-311G **. The RHF and B3LYP results are qualitatively the same, while the MP2 calculations produced significant differences in the geometries and reversed the order of preference for the antiperiplanar and the synclinal conformations.

A converged calculation of the energy barrier to internal rotation in the ethylene-sulfur dioxide dimer

NASA Astrophysics Data System (ADS)

Resende, Stella M.; De Almeida, Wagner B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Duijneveldt, Frans B.

2001-08-01

Geometrical parameters for the equilibrium (MIN) and lowest saddle-point (TS) geometries of the C2H4⋯SO2 dimer, and the corresponding binding energies, were calculated using the Hartree-Fock and correlated levels of ab initio theory, in basis sets ranging from the D95(d,p) double-zeta basis set to the aug-cc-pVQZ correlation consistent basis set. An assessment of the effect of the basis set superposition error (BSSE) on these results was made. The dissociation energy from the lowest vibrational state was estimated to be 705±100 cm-1 at the basis set limit, which is well within the range expected from experiment. The barrier to internal rotation was found to be 53±5 cm-1, slightly higher than the (revised) experimental result of 43 cm-1, probably due to zero-point vibrational effects. Our results clearly show that, in direct contrast with recent ideas, the BSSE correction affects differentially the MIN and TS binding energies and so has to be included in the calculation of small energy barriers such as that in the C2H4⋯SO2 dimer. Previous reports of positive MP2 frozen-core binding energies for this complex in basis D95(d,p) are confirmed. The anomalies are shown to be an artifact arising from an incorrect removal of virtual orbitals by the default frozen-core option in the GAUSSIAN program.

Theoretical dissociation energies for ionic molecules

NASA Technical Reports Server (NTRS)

Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H.

1986-01-01

Ab initio calculations at the self-consistent-field and singles plus doubles configuration-interaction level are used to determine accurate spectroscopic parameters for most of the alkali and alkaline-earth fluorides, chlorides, oxides, sulfides, hydroxides, and isocyanides. Numerical Hartree-Fock (NHF) calculations are performed on selected systems to ensure that the extended Slater basis sets employed for the diatomic systems are near the Hartree-Fock limit. Extended Gaussian basis sets of at least triple-zeta plus double polarization equality are employed for the triatomic system. With this model, correlation effects are relatively small, but invariably increase the theoretical dissociation energies. The importance of correlating the electrons on both the anion and the metal is discussed. The theoretical dissociation energies are critically compared with the literature to rule out disparate experimental values. Theoretical (sup 2)Pi - (sup 2)Sigma (sup +) energy separations are presented for the alkali oxides and sulfides.

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bross, David H.; Parmar, Payal; Peterson, Kirk A., E-mail: kipeters@wsu.edu

The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionizationmore » potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.« less

Arm classification and velocity gradients in spiral galaxies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biviano, A.; Girardi, M.; Giuricin, G.

1991-08-01

On the basis of published rotation curves, velocity gradients are compiled for 94 galaxies. A significant correlation is found in this sample of galaxies between their gradients and arm classes (as given by Elmegreen and Elmegreen, 1982); galaxies with steeper curves tend to have a flocculent arm structure, and galaxies with flatter curves tend to have a grand design morphology. The correlation is true, since it is not induced by other correlations. The present result is in agreement with previous suggestions by Whitmore (1984) and with the recent result by Elmegreen and Elmegreen; it is also consistent with the predictionsmore » of density wave theory for the formation of the spiral structure. 89 refs.« less

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE PAGES

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William; ...

2017-06-21

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sorella, S., E-mail: sorella@sissa.it; Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr

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 wavemore » 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.« less

Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides

NASA Astrophysics Data System (ADS)

Cheng, Li; Shen, Zuochun; Lu, Jianye; Gao, Huide; Lü, Zhiwei

2005-11-01

Dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides, CF 3I, C 2F 5I, and i-C 3F 7I are calculated accurately with B3LYP, MP n ( n = 2-4), QCISD, QCISD(T), CCSD, and CCSD(T) methods. Calculations are performed by using large-core correlation-consistent pseudopotential basis set (SDB-aug-cc-pVTZ) for iodine atom. In all energy calculations, the zero point vibration energy is corrected. And the basis set superposition error is corrected by counterpoise method in the calculation of dissociation energy. Theoretical results are compared with the experimental values.

An ab initio study of the C3(+) cation using multireference methods

NASA Technical Reports Server (NTRS)

Taylor, Peter R.; Martin, J. M. L.; Francois, J. P.; Gijbels, R.

1991-01-01

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Size-dependent sex allocation in Aconitum gymnandrum (Ranunculaceae): physiological basis and effects of maternal family and environment.

PubMed

Zhao, Z-G; Meng, J-L; Fan, B-L; Du, G-Z

2008-11-01

Theory predicts size-dependent sex allocation (SDS): flowers on plants with a high-resource status should have larger investment in females than plants with a low-resource status. Through a pot experiment with Aconitum gymnandrum (Ranunculaceae) in the field, we examined the relationship between sex allocation of individual flowers and plant size for different maternal families under different environmental conditions. We also determined the physiological base of variations in plant size. Our results support the prediction of SDS, and show that female-biased allocation with plant size is consistent under different environmental conditions. Negative correlations within families showed a plastic response of sex allocation to plant size. Negative genetic correlations between sex allocation and plant size at the family level indicate a genetic cause of the SDS pattern, although genetic correlation was influenced by environmental factors. Hence, the size-dependency of sex allocation in this species had both plastic and genetic causes. Furthermore, genotypes that grew large also had higher assimilation ability, thus showing a physiological basis for SDS.

Mineralogy and composition of concentric layers within a manganese nodule from the North Pacific Ocean

USGS Publications Warehouse

Piper, D.Z.; Williamson, M.E.

1981-01-01

The minor-element composition of concentric layers within a single ferromanganese nodule from the eastern North Pacific exhibits strong correlations with Fe and Mn contents but appears to be independent of pronounced mineralogic variations. On the basis of these correlations, the elemental composition of individual layers apparently is controlled by the relative contribution of two sources: seawater, and interstitial water of associated sediment. In contrast, the mineralogy of the nodule, consisting of birnessite in the outer few layers and todorokite in the inner layers, is considered to be a function of nodule diagenesis. ?? 1981.

Parity-expanded variational analysis for nonzero momentum

NASA Astrophysics Data System (ADS)

Stokes, Finn M.; Kamleh, Waseem; Leinweber, Derek B.; Mahbub, M. Selim; Menadue, Benjamin J.; Owen, Benjamin J.

2015-12-01

In recent years, the use of variational analysis techniques in lattice QCD has been demonstrated to be successful in the investigation of the rest-mass spectrum of many hadrons. However, due to parity mixing, more care must be taken for investigations of boosted states to ensure that the projected correlation functions provided by the variational analysis correspond to the same states at zero momentum. In this paper we present the parity-expanded variational analysis (PEVA) technique, a novel method for ensuring the successful and consistent isolation of boosted baryons through a parity expansion of the operator basis used to construct the correlation matrix.

A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.

PubMed

Flener-Lovitt, Charity; Woon, David E; Dunning, Thom H; Girolami, Gregory S

2010-02-04

Density functional theory and ab initio methods have been used to calculate the structures and energies of minima and transition states for the reactions of methane coordinated to a transition metal. The reactions studied are reversible C-H bond activation of the coordinated methane ligand to form a transition metal methyl hydride complex and dissociation of the coordinated methane ligand. The reaction sequence can be summarized as L(x)M(CH(3))H <==> L(x)M(CH(4)) <==> L(x)M + CH(4), where L(x)M is the osmium-containing fragment (C(5)H(5))Os(R(2)PCH(2)PR(2))(+) and R is H or CH(3). Three-center metal-carbon-hydrogen interactions play an important role in this system. Both basis sets and functionals have been benchmarked in this work, including new correlation consistent basis sets for a third transition series element, osmium. Double zeta quality correlation consistent basis sets yield energies close to those from calculations with quadruple-zeta basis sets, with variations that are smaller than the differences between functionals. The energies of important species on the potential energy surface, calculated by using 10 DFT functionals, are compared both to experimental values and to CCSD(T) single point calculations. Kohn-Sham natural bond orbital descriptions are used to understand the differences between functionals. Older functionals favor electrostatic interactions over weak donor-acceptor interactions and, therefore, are not particularly well suited for describing systems--such as sigma-complexes--in which the latter are dominant. Newer kinetic and dispersion-corrected functionals such as MPW1K and M05-2X provide significantly better descriptions of the bonding interactions, as judged by their ability to predict energies closer to CCSD(T) values. Kohn-Sham and natural bond orbitals are used to differentiate between bonding descriptions. Our evaluations of these basis sets and DFT functionals lead us to recommend the use of dispersion corrected functionals in conjunction with double-zeta or larger basis sets with polarization functions for calculations involving weak interactions, such as those found in sigma-complexes with transition metals.

The presence of accessory cusps in chimpanzee lower molars is consistent with a patterning cascade model of development

PubMed Central

Skinner, Matthew M; Gunz, Philipp

2010-01-01

Tooth crown morphology is of primary importance in fossil primate systematics and understanding the developmental basis of its variation facilitates phenotypic analyses of fossil teeth. Lower molars of species in the chimp/human clade (including fossil hominins) possess between four and seven cusps and this variability has been implicated in alpha taxonomy and phylogenetic systematics. What is known about the developmental basis of variation in cusp number – based primarily on experimental studies of rodent molars – suggests that cusps form under a morphodynamic, patterning cascade model involving the iterative formation of enamel knots. In this study we test whether variation in cusp 6 (C6) presence in common chimpanzee and bonobo lower molars (n = 55) is consistent with predictions derived from the patterning cascade model. Using microcomputed tomography we imaged the enamel-dentine junction of lower molars and used geometric morphometrics to examine shape variation in the molar crown correlated with variation in C6 presence (in particular the size and spacing of the dentine horns). Results indicate that C6 presence is consistent with predictions of a patterning cascade model, with larger molars exhibiting a higher frequency of C6 and with the location and size of later-forming cusps correlated with C6 variation. These results demonstrate that a patterning cascade model is appropriate for interpreting cusp variation in Pan and have implications for cusp nomenclature and the use of accessory cusp morphology in primate systematics. PMID:20629983

Rheological Characterisation of the Flow Behaviour of Wood Plastic Composites in Consideration of Different Volume Fractions of Wood

NASA Astrophysics Data System (ADS)

Laufer, N.; Hansmann, H.; Koch, M.

2017-01-01

In this study, the rheological properties of wood plastic composites (WPC) with different polymeric matrices (LDPE, low-density polyethylene and PP, polypropylene) and with different types of wood filler (hardwood flour and softwood flour) have been investigated by means of high pressure capillary rheometry. The volume fraction of wood was varied between 0 and 60 %. The shear thinning behaviour of the WPC melts can be well described by the Ostwald - de Waele power law relationship. The flow consistency index K of the power law shows a good correlation with the volume fraction of wood. Interparticular interaction effects of wood particles can be mathematically taken into account by implementation of an interaction exponent (defined as the ratio between flow exponent of WPC and flow exponent of polymeric matrix). The interaction exponent shows a good correlation with the flow consistency index. On the basis of these relationships the concept of shear-stress-equivalent inner shear rate has been modified. Thus, the flow behaviour of the investigated wood filled polymer melts could be well described mathematically by the modified concept of shear-stress-equivalent inner shear rate. On this basis, the shear thinning behaviour of WPC can now be estimated with good accuracy, taking into account the volume fraction of wood.

Basis convergence of range-separated density-functional theory.

PubMed

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

Equilibrium properties and phase diagram of two-dimensional Yukawa systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartmann, P.; Donko, Z.; Kutasi, K.

Properties of two-dimensional strongly coupled Yukawa systems are explored through molecular dynamics simulations. An effective coupling coefficient {gamma}{sup *} for the liquid phase is introduced on the basis of the constancy of the first peak amplitude of the pair-correlation functions. Thermodynamic quantities are calculated from the pair-correlation function. The solid-liquid transition of the system is investigated through the analysis of the bond-angular order parameter. The static structure function satisfies consistency relation, attesting to the reliability of the computational method. The response is shown to be governed by the correlational part of the inverse compressibility. An analysis of the velocity autocorrelationmore » demonstrates that this latter also exhibits a universal behavior.« less

Strong correlation in incremental full configuration interaction

NASA Astrophysics Data System (ADS)

Zimmerman, Paul M.

2017-06-01

Incremental Full Configuration Interaction (iFCI) reaches high accuracy electronic energies via a many-body expansion of the correlation energy. In this work, the Perfect Pairing (PP) ansatz replaces the Hartree-Fock reference of the original iFCI method. This substitution captures a large amount of correlation at zero-order, which allows iFCI to recover the remaining correlation energy with low-order increments. The resulting approach, PP-iFCI, is size consistent, size extensive, and systematically improvable with increasing order of incremental expansion. Tests on multiple single bond, multiple double bond, and triple bond dissociations of main group polyatomics using double and triple zeta basis sets demonstrate the power of the method for handling strong correlation. The smooth dissociation profiles that result from PP-iFCI show that FCI-quality ground state computations are now within reach for systems with up to about 10 heavy atoms.

Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

NASA Astrophysics Data System (ADS)

Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

2011-10-01

The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.

Reactivity of substituted benzotrichlorides toward granular iron, Cr(II), and an iron(II) porphyrin: A correlation analysis.

PubMed

Kohn, Tamar; Arnold, William A; Roberts, A Lynn

2006-07-01

Cross-correlations of rate constants between a system of interest and a better-defined one have become popular as a tool in studying transformations of organic pollutants. A slope of unity (if the correlation is conducted on a log-log basis) in such plots has been invoked as evidence of a common mechanism. To explore this notion, benzotrichloride and several of its substituted analogues were reacted with Cr(H2O)6(2+), an iron(II) porphyrin (iron meso-tetra(4-carboxyphenyl)porphine chloride, Fe(II)TCP), and granular iron. The first two reductants react with organohalides by dissociative inner sphere single-electron transfer, while mechanism(s) for organohalide reduction by granular iron are still debated. Apartfrom sterically hindered compounds, good correlations were obtained in comparing any two systems, although slopes (on a log-log basis) deviated from unity. We argue that a slope of unity is neither necessary nor sufficient evidence of a common mechanism. Overall rate constants may be composite entities, consisting in part of rate or equilibrium constants for adsorption onto surfaces or for precursor formation in solution; these components may differ between systems in their susceptibility to substituent effects. Cross-correlations may prove useful in predicting reactivity in the absence of steric effects, but additional evidence is required in deducing reaction mechanisms.

Sigh rate and respiratory variability during mental load and sustained attention.

PubMed

Vlemincx, Elke; Taelman, Joachim; De Peuter, Steven; Van Diest, Ilse; Van den Bergh, Omer

2011-01-01

Spontaneous breathing consists of substantial correlated variability: Parameters characterizing a breath are correlated with parameters characterizing previous and future breaths. On the basis of dynamic system theory, negative emotion states are predicted to reduce correlated variability whereas sustained attention is expected to reduce total respiratory variability. Both are predicted to evoke sighing. To test this, respiratory variability and sighing were assessed during a baseline, stressful mental arithmetic task, nonstressful sustained attention task, and recovery in between tasks. For respiration rate (excluding sighs), reduced total variability was found during the attention task, whereas correlated variation was reduced during mental load. Sigh rate increased during mental load and during recovery from the attention task. It is concluded that mental load and task-related attention show specific patterns in respiratory variability and sigh rate. Copyright © 2010 Society for Psychophysiological Research.

Light composite scalar in twelve-flavor QCD on the lattice.

PubMed

Aoki, Yasumichi; Aoyama, Tatsumi; Kurachi, Masafumi; Maskawa, Toshihide; Nagai, Kei-ichi; Ohki, Hiroshi; Rinaldi, Enrico; Shibata, Akihiro; Yamawaki, Koichi; Yamazaki, Takeshi

2013-10-18

On the basis of lattice simulations using highly improved staggered quarks for twelve-flavor QCD with several bare fermion masses, we observe a flavor-singlet scalar state lighter than the pion in the correlators of fermionic interpolating operators. The same state is also investigated using correlators of gluonic interpolating operators. Combined with our previous study that showed twelve-flavor QCD to be consistent with being in the conformal window, we infer that the lightness of the scalar state is due to infrared conformality. This result shed some light on the possibility of a light composite Higgs boson ("technidilaton") in walking technicolor theories.

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bross, David H.; Parmar, Payal; Peterson, Kirk A.

The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. As amore » result, the final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV), and thus more reliable than the current experimental values of IP 3 through IP 6.« less

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Are relationships between pollen-ovule ratio and pollen and seed size explained by sex allocation?

PubMed

Burd, Martin

2011-10-01

Positive correlations between pollen-ovule ratio and seed size, and negative correlations between pollen-ovule ratio and pollen grain size have been noted frequently in a wide variety of angiosperm taxa. These relationships are commonly explained as a consequence of sex allocation on the basis of a simple model proposed by Charnov. Indeed, the theoretical expectation from the model has been the basis for interest in the empirical pattern. However, the predicted relationship is a necessary consequence of the mathematics of the model, which therefore has little explanatory power, even though its predictions are consistent with empirical results. The evolution of pollen-ovule ratios is likely to depend on selective factors affecting mating system, pollen presentation and dispensing, patterns of pollen receipt, pollen tube competition, female mate choice through embryo abortion, as well as genetic covariances among pollen, ovule, and seed size and other reproductive traits. To the extent the empirical correlations involving pollen-ovule ratios are interesting, they will need explanation in terms of a suite of selective factors. They are not explained simply by sex allocation trade-offs. © 2011 The Author(s). Evolution© 2011 The Society for the Study of Evolution.

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

Theoretical nuclear physics

NASA Astrophysics Data System (ADS)

Rost, E.; Shephard, J. R.

1992-08-01

This report discusses the following topics: Exact 1-loop vacuum polarization effects in 1 + 1 dimensional QHD; exact 1-fermion loop contributions in 1 + 1 dimensional solitons; exact scalar 1-loop contributions in 1 + 3 dimensions; exact vacuum calculations in a hyper-spherical basis; relativistic nuclear matter with self-consistent correlation energy; consistent RHA-RPA for finite nuclei; transverse response functions in the (triangle)-resonance region; hadronic matter in a nontopological soliton model; scalar and vector contributions to (bar p)p yields (bar lambda)lambda reaction; 0+ and 2+ strengths in pion double-charge exchange to double giant-dipole resonances; and nucleons in a hybrid sigma model including a quantized pion field.

Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules

NASA Astrophysics Data System (ADS)

Feller, David

2017-07-01

Benchmark adiabatic ionization potentials were obtained with the Feller-Peterson-Dixon (FPD) theoretical method for a collection of 48 atoms and small molecules. In previous studies, the FPD method demonstrated an ability to predict atomization energies (heats of formation) and electron affinities well within a 95% confidence level of ±1 kcal/mol. Large 1-particle expansions involving correlation consistent basis sets (up to aug-cc-pV8Z in many cases and aug-cc-pV9Z for some atoms) were chosen for the valence CCSD(T) starting point calculations. Despite their cost, these large basis sets were chosen in order to help minimize the residual basis set truncation error and reduce dependence on approximate basis set limit extrapolation formulas. The complementary n-particle expansion included higher order CCSDT, CCSDTQ, or CCSDTQ5 (coupled cluster theory with iterative triple, quadruple, and quintuple excitations) corrections. For all of the chemical systems examined here, it was also possible to either perform explicit full configuration interaction (CI) calculations or to otherwise estimate the full CI limit. Additionally, corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, non-adiabatic effects, and other minor factors were considered. The root mean square deviation with respect to experiment for the ionization potentials was 0.21 kcal/mol (0.009 eV). The corresponding level of agreement for molecular enthalpies of formation was 0.37 kcal/mol and for electron affinities 0.20 kcal/mol. Similar good agreement with experiment was found in the case of molecular structures and harmonic frequencies. Overall, the combination of energetic, structural, and vibrational data (655 comparisons) reflects the consistent ability of the FPD method to achieve close agreement with experiment for small molecules using the level of theory applied in this study.

Anharmonic vibrational spectra and mode-mode couplings analysis of 2-aminopyridine

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Alam, Mohammad Jane; Afroz, Ziya; Bhat, Sheeraz Ahmad; Ahmad, Shabbir

2018-01-01

Vibrational spectra of 2-aminopyridine (2AP) have been analyzed using the vibrational self-consistence field theory (VSCF), correlated corrected vibrational self-consistence field theory (CC-VSCF) and vibrational perturbation theory (VPT2) at B3LYP/6-311G(d,p) framework. The mode-mode couplings affect the vibrational frequencies and intensities. The coupling integrals between pairs of normal modes have been obtained on the basis of quartic force field (2MR-QFF) approximation. The overtone and combination bands are also assigned in the FTIR spectrum with the help of anharmonic calculation at VPT2 method. A statistical analysis of deviations shows that estimated anharmonic frequencies are closer to the experiment over harmonic approximation. Furthermore, the anharmonic correction has also been carried out for the dimeric structure of 2AP. The fundamental vibration bands have been assigned on the basis of potential energy distribution (PED) and visual look over the animated modes. Other important molecular properties such as frontier molecular orbitals and molecular electrostatics potential mapping have also been analyzed.

Basis convergence of range-separated density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Franck, Odile, E-mail: odile.franck@etu.upmc.fr; Mussard, Bastien, E-mail: bastien.mussard@upmc.fr; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. Wemore » study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.« less

Ab initio study of excited state electronic circular dichroism. Two prototype cases: methyl oxirane and R-(+)-1,1'-bi(2-naphthol).

PubMed

Rizzo, Antonio; Vahtras, Olav

2011-06-28

A computational approach to the calculation of excited state electronic circular dichroism (ESECD) spectra of chiral molecules is discussed. Frequency dependent quadratic response theory is employed to compute the rotatory strength for transitions between excited electronic states, by employing both a magnetic gauge dependent and a (velocity-based) magnetic gauge independent approach. Application is made to the lowest excited states of two prototypical chiral molecules, propylene oxide, also known as 1,2-epoxypropane or methyl oxirane, and R-(+)-1,1'-bi(2-naphthol), or BINOL. The dependence of the rotatory strength for transitions between the lowest three excited states of methyl oxirane upon the quality and extension of the basis set is analyzed, by employing a hierarchy of correlation consistent basis sets. Once established that basis sets of at least triple zeta quality, and at least doubly augmented, are sufficient to ensure sufficiently converged results, at least at the Hartree-Fock self-consistent field (HF-SCF) level, the rotatory strengths for all transitions between the lowest excited electronic states of methyl oxirane are computed and analyzed, employing HF-SCF, and density functional theory (DFT) electronic structure models. For DFT, both the popular B3LYP and its recently highly successful CAM-B3LYP extension are exploited. The strong dependence of the spectra upon electron correlation is highlighted. A HF-SCF and DFT study is carried out also for BINOL, a system where excited states show the typical pairing structure arising from the interaction of the two monomeric moieties, and whose conformational changes following photoexcitation were studied recently with via time-resolved CD.

Explicit hydration of ammonium ion by correlated methods employing molecular tailoring approach

NASA Astrophysics Data System (ADS)

Singh, Gurmeet; Verma, Rahul; Wagle, Swapnil; Gadre, Shridhar R.

2017-11-01

Explicit hydration studies of ions require accurate estimation of interaction energies. This work explores the explicit hydration of the ammonium ion (NH4+) employing Møller-Plesset second order (MP2) perturbation theory, an accurate yet relatively less expensive correlated method. Several initial geometries of NH4+(H2O)n (n = 4 to 13) clusters are subjected to MP2 level geometry optimisation with correlation consistent aug-cc-pVDZ (aVDZ) basis set. For large clusters (viz. n > 8), molecular tailoring approach (MTA) is used for single point energy evaluation at MP2/aVTZ level for the estimation of MP2 level binding energies (BEs) at complete basis set (CBS) limit. The minimal nature of the clusters upto n ≤ 8 is confirmed by performing vibrational frequency calculations at MP2/aVDZ level of theory, whereas for larger clusters (9 ≤ n ≤ 13) such calculations are effected via grafted MTA (GMTA) method. The zero point energy (ZPE) corrections are done for all the isomers lying within 1 kcal/mol of the lowest energy one. The resulting frequencies in N-H region (2900-3500 cm-1) and in O-H stretching region (3300-3900 cm-1) are in found to be in excellent agreement with the available experimental findings for 4 ≤ n ≤ 13. Furthermore, GMTA is also applied for calculating the BEs of these clusters at coupled cluster singles and doubles with perturbative triples (CCSD(T)) level of theory with aVDZ basis set. This work thus represents an art of the possible on contemporary multi-core computers for studying explicit molecular hydration at correlated level theories.

The electronic structure of vanadium monochloride cation (VCl+): Tackling the complexities of transition metal species

NASA Astrophysics Data System (ADS)

DeYonker, Nathan J.; Halfen, DeWayne T.; Allen, Wesley D.; Ziurys, Lucy M.

2014-11-01

Six electronic states (X 4Σ-, A 4Π, B 4Δ, 2Φ, 2Δ, 2Σ+) of the vanadium monochloride cation (VCl+) are described using large basis set coupled cluster theory. For the two lowest quartet states (X 4Σ- and A 4Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T0) and spectroscopic constants (re, r0, Be, B0, bar De, He, ωe, v0, αe, ωexe) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X 4Σ-), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state (2Γ) has a Te of ˜11 200 cm-1. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.

Predicting neuropsychological test performance on the basis of temporal orientation.

PubMed

Ryan, Joseph J; Glass, Laura A; Bartels, Jared M; Bergner, CariAnn M; Paolo, Anthony M

2009-05-01

Temporal orientation is often disrupted in the context of psychiatric or neurological disease; tests assessing this function are included in most mental status examinations. The present study examined the relationship between scores on the Temporal Orientation Scale (TOS) and performance on a battery of tests that assess memory, language, and cognitive functioning in a sample of patients with Alzheimer's disease (N = 55). Pearson-product moment correlations showed that, in all but two instances, the TOS was significantly correlated with each neuropsychological measure, p values < or = .05. Also, severely disoriented (i.e., TOS score < or = -8) patients were consistently 'impaired' on memory tests but not on tests of language and general cognitive functioning.

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

PubMed

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

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

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

NASA Astrophysics Data System (ADS)

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.

Correlation energy extrapolation by many-body expansion

DOE PAGES

Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus; ...

2017-01-09

Accounting for electron correlation is required for high accuracy calculations of molecular energies. The full configuration interaction (CI) approach can fully capture the electron correlation within a given basis, but it does so at a computational expense that is impractical for all but the smallest chemical systems. In this work, a new methodology is presented to approximate configuration interaction calculations at a reduced computational expense and memory requirement, namely, the correlation energy extrapolation by many-body expansion (CEEMBE). This method combines a MBE approximation of the CI energy with an extrapolated correction obtained from CI calculations using subsets of the virtualmore » orbitals. The extrapolation approach is inspired by, and analogous to, the method of correlation energy extrapolation by intrinsic scaling. Benchmark calculations of the new method are performed on diatomic fluorine and ozone. Finally, the method consistently achieves agreement with CI calculations to within a few mhartree and often achieves agreement to within ~1 millihartree or less, while requiring significantly less computational resources.« less

Correlation energy extrapolation by many-body expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus

Accounting for electron correlation is required for high accuracy calculations of molecular energies. The full configuration interaction (CI) approach can fully capture the electron correlation within a given basis, but it does so at a computational expense that is impractical for all but the smallest chemical systems. In this work, a new methodology is presented to approximate configuration interaction calculations at a reduced computational expense and memory requirement, namely, the correlation energy extrapolation by many-body expansion (CEEMBE). This method combines a MBE approximation of the CI energy with an extrapolated correction obtained from CI calculations using subsets of the virtualmore » orbitals. The extrapolation approach is inspired by, and analogous to, the method of correlation energy extrapolation by intrinsic scaling. Benchmark calculations of the new method are performed on diatomic fluorine and ozone. Finally, the method consistently achieves agreement with CI calculations to within a few mhartree and often achieves agreement to within ~1 millihartree or less, while requiring significantly less computational resources.« less

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

PubMed

Varandas, A J C

2011-05-28

The minimum energy path for isomerization of HO(3) has been explored in detail using accurate high-level ab initio methods and techniques for extrapolation to the complete basis set limit. In agreement with other reports, the best estimates from both valence-only and all-electron single-reference methods here utilized predict the minimum of the cis-HO(3) isomer to be deeper than the trans-HO(3) one. They also show that the energy varies by less than 1 kcal mol(-1) or so over the full isomerization path. A similar result is found from valence-only multireference configuration interaction calculations with the size-extensive Davidson correction and a correlation consistent triple-zeta basis, which predict the energy difference between the two isomers to be of only Δ = -0.1 kcal mol(-1). However, single-point multireference calculations carried out at the optimum triple-zeta geometry with basis sets of the correlation consistent family but cardinal numbers up to X = 6 lead upon a dual-level extrapolation to the complete basis set limit of Δ = (0.12 ± 0.05) kcal mol(-1). In turn, extrapolations with the all-electron single-reference coupled-cluster method including the perturbative triples correction yield values of Δ = -0.19 and -0.03 kcal mol(-1) when done from triple-quadruple and quadruple-quintuple zeta pairs with two basis sets of increasing quality, namely cc-cpVXZ and aug-cc-pVXZ. Yet, if added a value of 0.25 kcal mol(-1) that accounts for the effect of triple and perturbative quadruple excitations with the VTZ basis set, one obtains a coupled cluster estimate of Δ = (0.14 ± 0.08) kcal mol(-1). It is then shown for the first time from systematic ab initio calculations that the trans-HO(3) isomer is more stable than the cis one, in agreement with the available experimental evidence. Inclusion of the best reported zero-point energy difference (0.382 kcal mol(-1)) from multireference configuration interaction calculations enhances further the relative stability to ΔE(ZPE) = (0.51 ± 0.08) kcal mol(-1). A scheme is also suggested to model the full-dimensional isomerization potential-energy surface using a quadratic expansion that is parametrically represented by a Fourier analysis in the torsion angle. The method illustrated at the raw and complete basis-set limit coupled-cluster levels can provide a valuable tool for a future analysis of the available (incomplete thus far) experimental rovibrational data. This journal is © the Owner Societies 2011

Why earthquakes correlate weakly with the solid Earth tides: Effects of periodic stress on the rate and probability of earthquake occurrence

USGS Publications Warehouse

Beeler, N.M.; Lockner, D.A.

2003-01-01

We provide an explanation why earthquake occurrence does not correlate well with the daily solid Earth tides. The explanation is derived from analysis of laboratory experiments in which faults are loaded to quasiperiodic failure by the combined action of a constant stressing rate, intended to simulate tectonic loading, and a small sinusoidal stress, analogous to the Earth tides. Event populations whose failure times correlate with the oscillating stress show two modes of response; the response mode depends on the stressing frequency. Correlation that is consistent with stress threshold failure models, e.g., Coulomb failure, results when the period of stress oscillation exceeds a characteristic time tn; the degree of correlation between failure time and the phase of the driving stress depends on the amplitude and frequency of the stress oscillation and on the stressing rate. When the period of the oscillating stress is less than tn, the correlation is not consistent with threshold failure models, and much higher stress amplitudes are required to induce detectable correlation with the oscillating stress. The physical interpretation of tn is the duration of failure nucleation. Behavior at the higher frequencies is consistent with a second-order dependence of the fault strength on sliding rate which determines the duration of nucleation and damps the response to stress change at frequencies greater than 1/tn. Simple extrapolation of these results to the Earth suggests a very weak correlation of earthquakes with the daily Earth tides, one that would require >13,000 earthquakes to detect. On the basis of our experiments and analysis, the absence of definitive daily triggering of earthquakes by the Earth tides requires that for earthquakes, tn exceeds the daily tidal period. The experiments suggest that the minimum typical duration of earthquake nucleation on the San Andreas fault system is ???1 year.

Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals

NASA Astrophysics Data System (ADS)

Liu, Chi; Kloppenburg, Jan; Kanai, Yosuke; Blum, Volker

The Bethe-Salpeter equation (BSE) approach based on the GW approximation has been shown to be successful for optical spectra prediction of solids and recently also for small molecules. We here present an all-electron implementation of the BSE using numeric atom-centered orbital (NAO) basis sets. In this work, we present benchmark of BSE implemented in FHI-aims for low-lying excitation energies for a set of small organic molecules, the well-known Thiel's set. The difference between our implementation (using an analytic continuation of the GW self-energy on the real axis) and the results generated by a fully frequency dependent GW treatment on the real axis is on the order of 0.07 eV for the benchmark molecular set. We study the convergence behavior to the complete basis set limit for excitation spectra, using a group of valence correlation consistent NAO basis sets (NAO-VCC-nZ), as well as for standard NAO basis sets for ground state DFT with extended augmentation functions (NAO+aug). The BSE results and convergence behavior are compared to linear-response time-dependent DFT, where excellent numerical convergence is shown for NAO+aug basis sets.

Genetic analysis of an ephemeral intraspecific hybrid zone in the hypervariable tree, Metrosideros polymorpha, on Hawai'i Island.

PubMed

Stacy, E A; Johansen, J B; Sakishima, T; Price, D K

2016-09-01

Intraspecific hybrid zones involving long-lived woody species are rare and can provide insights into the genetic basis of early-diverging traits in speciation. Within the landscape-dominant Hawaiian tree, Metrosideros polymorpha, are morphologically distinct successional varieties, incana and glaberrima, that dominate new and old lava flows, respectively, below 1200 me on volcanically active Hawai'i Island, with var. glaberrima also extending to higher elevations and bogs. Here, we use morphological measurements on 86 adult trees to document the presence of an incana-glaberrima hybrid zone on the 1855 Mauna Loa lava flow on east Hawai'i Island and parent-offspring analysis of 1311 greenhouse seedlings from 71 crosses involving 72 adults to estimate heritabilities and genetic correlations among vegetative traits. Both the variation in adult leaf pubescence at the site and the consistency between adult and offspring phenotypes suggest the presence of two hybrid classes, F1s and var. incana backcrosses, as would be expected on a relatively young lava flow. Nine nuclear microsatellite loci failed to distinguish parental and hybrid genotypes. All four leaf traits examined showed an additive genetic basis with moderate to strong heritabilities, and genetic correlations were stronger for the more range-restricted var. incana. The differences between varieties in trait values, heritabilities and genetic correlations, coupled with high genetic variation within but low genetic variation between varieties, are consistent with a multi-million-year history of alternating periods of disruptive selection in contrasting environments and admixture in ephemeral hybrid zones. Finally, the contrasting genetic architectures suggest different evolutionary trajectories of leaf traits in these forms.

Genetic analysis of an ephemeral intraspecific hybrid zone in the hypervariable tree, Metrosideros polymorpha, on Hawai‘i Island

PubMed Central

Stacy, E A; Johansen, J B; Sakishima, T; Price, D K

2016-01-01

Intraspecific hybrid zones involving long-lived woody species are rare and can provide insights into the genetic basis of early-diverging traits in speciation. Within the landscape-dominant Hawaiian tree, Metrosideros polymorpha, are morphologically distinct successional varieties, incana and glaberrima, that dominate new and old lava flows, respectively, below 1200 me on volcanically active Hawai‘i Island, with var. glaberrima also extending to higher elevations and bogs. Here, we use morphological measurements on 86 adult trees to document the presence of an incana–glaberrima hybrid zone on the 1855 Mauna Loa lava flow on east Hawai‘i Island and parent–offspring analysis of 1311 greenhouse seedlings from 71 crosses involving 72 adults to estimate heritabilities and genetic correlations among vegetative traits. Both the variation in adult leaf pubescence at the site and the consistency between adult and offspring phenotypes suggest the presence of two hybrid classes, F1s and var. incana backcrosses, as would be expected on a relatively young lava flow. Nine nuclear microsatellite loci failed to distinguish parental and hybrid genotypes. All four leaf traits examined showed an additive genetic basis with moderate to strong heritabilities, and genetic correlations were stronger for the more range-restricted var. incana. The differences between varieties in trait values, heritabilities and genetic correlations, coupled with high genetic variation within but low genetic variation between varieties, are consistent with a multi-million-year history of alternating periods of disruptive selection in contrasting environments and admixture in ephemeral hybrid zones. Finally, the contrasting genetic architectures suggest different evolutionary trajectories of leaf traits in these forms. PMID:27301333

The study of molecular spectroscopy by ab initio methods

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1991-01-01

This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

A simple-source model of military jet aircraft noise

NASA Astrophysics Data System (ADS)

Morgan, Jessica; Gee, Kent L.; Neilsen, Tracianne; Wall, Alan T.

2010-10-01

The jet plumes produced by military jet aircraft radiate significant amounts of noise. A need to better understand the characteristics of the turbulence-induced aeroacoustic sources has motivated the present study. The purpose of the study is to develop a simple-source model of jet noise that can be compared to the measured data. The study is based off of acoustic data collected near a tied-down F-22 Raptor. The simplest model consisted of adjusting the origin of a monopole above a rigid planar reflector until the locations of the predicted and measured interference nulls matched. The model has developed into an extended Rayleigh distribution of partially correlated monopoles which fits the measured data from the F-22 significantly better. The results and basis for the model match the current prevailing theory that jet noise consists of both correlated and uncorrelated sources. In addition, this simple-source model conforms to the theory that the peak source location moves upstream with increasing frequency and lower engine conditions.

Mechanical contribution of lamellar and interlamellar elastin along the mouse aorta.

PubMed

Clark, T E; Lillie, M A; Vogl, A W; Gosline, J M; Shadwick, R E

2015-10-15

The mechanical properties of aortic elastin vary regionally, but the microstructural basis for this variation is unknown. This study was designed to identify the relative contributions of lamellar and interlamellar elastin to circumferential load bearing in the mouse thoracic and abdominal aortas. Forces developed in uniaxial tests of samples of fresh and autoclaved aorta were correlated with elastin content and morphology obtained from histology and multiphoton laser scanning microscopy. Autoclaving should render much of the interlamellar elastin mechanically incompetent. In autoclaved tissue force per unit sample width correlated with lamellar elastin content (P≪0.001) but not total elastin content. In fresh tissue at low strain where elastin dominates the mechanical response, forces were higher than in the autoclaved tissue, but force did not correlate with total elastin content. Therefore although interlamellar elastin likely contributed to the stiffness in the fresh aorta, its contribution appeared not in proportion to its quantity. In both fresh and autoclaved tissue, elastin stiffness consistently decreased along the abdominal aorta, a key area for aneurysm development, and this difference could not be fully accounted for on the basis of either lamellar or total elastin content. These findings are relevant to the development of mathematical models of arterial mechanics, particularly for mouse models of arterial diseases involving elastic tissue. In microstructural based models the quantity of each mural constituent determines its contribution to the total response. This study shows elastin's mechanical response cannot necessarily be accounted for on the basis of fibre quantity, orientation, and modulus. Copyright © 2015 Elsevier Ltd. All rights reserved.

Global trends in visibility: Implications for dust sources

USGS Publications Warehouse

Mahowald, N.M.; Ballantine, J.A.; Feddema, J.; Ramankutty, N.

2007-01-01

There is a large uncertainty in the relative roles of human land use, climate change and carbon dioxide fertilization in changing desert dust source strength over the past 100 years, and the overall sign of human impacts on dust is not known. We used visibility data from meteorological stations in dusty regions to assess the anthropogenic impact on long term trends in desert dust emissions. Visibility data are available at thousands of stations globally from 1900 to the present, but we focused on 359 stations with more than 30 years of data in regions where mineral aerosols play a dominant role in visibility observations. We evaluated the 1974 to 2003 time period because most of these stations have reliable records only during this time. We first evaluated the visibility data against AERONET aerosol optical depth data, and found that only in dusty regions are the two moderately correlated. Correlation coefficients between visibility derived variables and AERONET optical depths indicate a moderate correlation (???0.47), consistent with capturing about 20% of the variability in optical depths. Two visibility derived variables appear to compare the best with AERONET observations: the fraction of observations with visibility less than 5 km (VIS5) and the surface extinction (EXT). Regional trends show that in many dusty places, VIS5 and EXT are statistically significantly correlated with the palmer drought severity index (based on precipitation and temperature) or surface wind speeds, consistent with dust temporal variability being largely driven by meteorology. This is especially true for North African and Chinese dust sources, but less true in the Middle East, Australia or South America, where there are not consistent patterns in the correlations. Climate indices such as El Nino or the North Atlantic Oscillation are not correlated with visibility derived variables in this analysis. There are few stations where visibility measures are correlated with cultivation or grazing estimates on a temporal basis, although this may be a function of the very coarse temporal resolution of the land use datasets. On the other hand, spatial analysis of the visibility data suggests that natural topographic lows are not correlated with visibility, but land use is correlated at a moderate level. This analysis is consistent with land use being important in some regions, but meteorology driving interannual variability during 1974-2003.

Accurate ab initio binding energies of the benzene dimer.

PubMed

Park, Young Choon; Lee, Jae Shin

2006-04-20

Accurate binding energies of the benzene dimer at the T and parallel displaced (PD) configurations were determined using the single- and double-coupled cluster method with perturbative triple correction (CCSD(T)) with correlation-consistent basis sets and an effective basis set extrapolation scheme recently devised. The difference between the estimated CCSD(T) basis set limit electronic binding energies for the T and PD shapes appears to amount to more than 0.3 kcal/mol, indicating the PD shape is a more stable configuration than the T shape for this dimer in the gas phase. This conclusion is further strengthened when a vibrational zero-point correction to the electronic binding energies of this dimer is made, which increases the difference between the two configurations to 0.4-0.5 kcal/mol. The binding energies of 2.4 and 2.8 kcal/mol for the T and PD configurations are in good accord with the previous experimental result from ionization potential measurement.

The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Lee, Timothy J.

1993-01-01

The protonation of N2O and the intramolecular proton transfer in N2OH(+) are studied using various basis sets and a variety of methods, including second-order many-body perturbation theory (MP2), singles and doubles coupled cluster (CCSD), the augmented coupled cluster (CCSD/T/), and complete active space self-consistent field (CASSCF) methods. For geometries, MP2 leads to serious errors even for HNNO(+); for the transition state, only CCSD/T/ produces a reliable geometry due to serious nondynamical correlation effects. The proton affinity at 298.15 K is estimated at 137.6 kcal/mol, in close agreement with recent experimental determinations of 137.3 +/- 1 kcal/mol.

Multilevel geometry optimization

NASA Astrophysics Data System (ADS)

Rodgers, Jocelyn M.; Fast, Patton L.; Truhlar, Donald G.

2000-02-01

Geometry optimization has been carried out for three test molecules using six multilevel electronic structure methods, in particular Gaussian-2, Gaussian-3, multicoefficient G2, multicoefficient G3, and two multicoefficient correlation methods based on correlation-consistent basis sets. In the Gaussian-2 and Gaussian-3 methods, various levels are added and subtracted with unit coefficients, whereas the multicoefficient Gaussian-x methods involve noninteger parameters as coefficients. The multilevel optimizations drop the average error in the geometry (averaged over the 18 cases) by a factor of about two when compared to the single most expensive component of a given multilevel calculation, and in all 18 cases the accuracy of the atomization energy for the three test molecules improves; with an average improvement of 16.7 kcal/mol.

Juvenile Osteochondritis Dissecans: Correlation Between Histopathology and MRI.

PubMed

Zbojniewicz, Andrew M; Stringer, Keith F; Laor, Tal; Wall, Eric J

2015-07-01

The objective of our study was to correlate specimens of juvenile osteochondritis dissecans (OCD) lesions of the knee to MRI examinations to elucidate the histopathologic basis of characteristic imaging features. Five children (three boys and two girls; age range, 12-13 years old) who underwent transarticular biopsy of juvenile OCD lesions of the knee were retrospectively included in this study. Two radiologists reviewed the MRI examinations and a pathologist reviewed the histopathologic specimens and recorded characteristic features. Digital specimen photographs were calibrated to the size of the respective MR image with the use of a reference scale. Photographs were rendered semitransparent and over-laid onto the MR image with the location chosen on the basis of the site of the prior biopsy. A total of seven biopsy specimens were included. On MRI, all lesions showed cystlike foci in the subchondral bone, bone marrow edema pattern on proton density-or T2-weighted images, and relatively thick unossified epiphyseal cartilage. In four patients, a laminar signal intensity pattern was seen, and two patients had multiple breaks in the subchondral bone plate. Fibrovascular tissue was found at histopathology in all patients. Cleft spaces near the cartilage-bone interface and were seen in all patients while chondrocyte cloning was present in most cases. Focal bone necrosis and inflammation were infrequent MRI findings. Precise correlation of the MRI appearance to the histopathologic overlays consistently was found. A direct correlation exists between the histopathologic findings and the MRI features in patients with juvenile OCD. Additional studies are needed to correlate these MRI features with juvenile OCD healing success rates.

Reveal quantum correlation in complementary bases

PubMed Central

Wu, Shengjun; Ma, Zhihao; Chen, Zhihua; Yu, Sixia

2014-01-01

An essential feature of genuine quantum correlation is the simultaneous existence of correlation in complementary bases. We reveal this feature of quantum correlation by defining measures based on invariance under a basis change. For a bipartite quantum state, the classical correlation is the maximal correlation present in a certain optimum basis, while the quantum correlation is characterized as a series of residual correlations in the mutually unbiased bases. Compared with other approaches to quantify quantum correlation, our approach gives information-theoretical measures that directly reflect the essential feature of quantum correlation. PMID:24503595

Cross correlation analysis of medium energy gamma rays for the Northern Hemisphere

NASA Technical Reports Server (NTRS)

Long, J.; Zanrosso, E.; Zych, A. D.; White, R. S.

1982-01-01

In the cross correlation method the observed gamma rays are compared with the expected telescope response for a discrete celestial source. The background consists of the atmospheric flux with its maximum near the horizon, the cosmic diffuse flux, and neutron induced gamma rays in the telescope. In sharp contrast to the background, a celestial source produces an asymmetric azimuthal response which varies predictably in time as the source moves through the telescope's aperture. This contrast serves as the basis of the cross correlation technique. Continuous data of 47.5 hr were obtained during a balloon flight from Palestine, TX from 0930 UT on September 30, 1978 to 2300 UT on October 1, 1978. The Crab Nebula-Anticenter region was observed on two consecutive days. A number of other medium energy source candidates also crossed the field-of-view. The obtained results are discussed.

Excited states from quantum Monte Carlo in the basis of Slater determinants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

2014-11-21

Building on the full configuration interaction quantum Monte Carlo (FCIQMC) algorithm introduced recently by Booth et al. [J. Chem. Phys. 131, 054106 (2009)] to compute the ground state of correlated many-electron systems, an extension to the computation of excited states (exFCIQMC) is presented. The Hilbert space is divided into a large part consisting of pure Slater determinants and a much smaller orthogonal part (the size of which is controlled by a cut-off threshold), from which the lowest eigenstates can be removed efficiently. In this way, the quantum Monte Carlo algorithm is restricted to the orthogonal complement of the lower excitedmore » states and projects out the next highest excited state. Starting from the ground state, higher excited states can be found one after the other. The Schrödinger equation in imaginary time is solved by the same population dynamics as in the ground state algorithm with modified probabilities and matrix elements, for which working formulae are provided. As a proof of principle, the method is applied to lithium hydride in the 3-21G basis set and to the helium dimer in the aug-cc-pVDZ basis set. It is shown to give the correct electronic structure for all bond lengths. Much more testing will be required before the applicability of this method to electron correlation problems of interesting size can be assessed.« less

Solar granulation and statistical crystallography: A modeling approach using size-shape relations

NASA Technical Reports Server (NTRS)

Noever, D. A.

1994-01-01

The irregular polygonal pattern of solar granulation is analyzed for size-shape relations using statistical crystallography. In contrast to previous work which has assumed perfectly hexagonal patterns for granulation, more realistic accounting of cell (granule) shapes reveals a broader basis for quantitative analysis. Several features emerge as noteworthy: (1) a linear correlation between number of cell-sides and neighboring shapes (called Aboav-Weaire's law); (2) a linear correlation between both average cell area and perimeter and the number of cell-sides (called Lewis's law and a perimeter law, respectively) and (3) a linear correlation between cell area and squared perimeter (called convolution index). This statistical picture of granulation is consistent with a finding of no correlation in cell shapes beyond nearest neighbors. A comparative calculation between existing model predictions taken from luminosity data and the present analysis shows substantial agreements for cell-size distributions. A model for understanding grain lifetimes is proposed which links convective times to cell shape using crystallographic results.

Estimation of Δ R/ R values by benchmark study of the Mössbauer Isomer shifts for Ru, Os complexes using relativistic DFT calculations

NASA Astrophysics Data System (ADS)

Kaneko, Masashi; Yasuhara, Hiroki; Miyashita, Sunao; Nakashima, Satoru

2017-11-01

The present study applies all-electron relativistic DFT calculation with Douglas-Kroll-Hess (DKH) Hamiltonian to each ten sets of Ru and Os compounds. We perform the benchmark investigation of three density functionals (BP86, B3LYP and B2PLYP) using segmented all-electron relativistically contracted (SARC) basis set with the experimental Mössbauer isomer shifts for 99Ru and 189Os nuclides. Geometry optimizations at BP86 theory of level locate the structure in a local minimum. We calculate the contact density to the wavefunction obtained by a single point calculation. All functionals show the good linear correlation with experimental isomer shifts for both 99Ru and 189Os. Especially, B3LYP functional gives a stronger correlation compared to BP86 and B2PLYP functionals. The comparison of contact density between SARC and well-tempered basis set (WTBS) indicated that the numerical convergence of contact density cannot be obtained, but the reproducibility is less sensitive to the choice of basis set. We also estimate the values of Δ R/ R, which is an important nuclear constant, for 99Ru and 189Os nuclides by using the benchmark results. The sign of the calculated Δ R/ R values is consistent with the predicted data for 99Ru and 189Os. We obtain computationally the Δ R/ R values of 99Ru and 189Os (36.2 keV) as 2.35×10-4 and -0.20×10-4, respectively, at B3LYP level for SARC basis set.

On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.

PubMed

Ajili, Yosra; Hammami, Kamel; Jaidane, Nejm Eddine; Lanza, Mathieu; Kalugina, Yulia N; Lique, François; Hochlaf, Majdi

2013-07-07

We closely compare the accuracy of multidimensional potential energy surfaces (PESs) generated by the recently developed explicitly correlated coupled cluster (CCSD(T)-F12) methods in connection with the cc-pVXZ-F12 (X = D, T) and aug-cc-pVTZ basis sets and those deduced using the well-established orbital-based coupled cluster techniques employing correlation consistent atomic basis sets (aug-cc-pVXZ, X = T, Q, 5) and extrapolated to the complete basis set (CBS) limit. This work is performed on the benchmark rare gas-hydrogen halide interaction (HCl-He) system. These PESs are then incorporated into quantum close-coupling scattering dynamical calculations in order to check the impact of the accuracy of the PES on the scattering calculations. For this system, we deduced inelastic collisional data including (de-)excitation collisional and pressure broadening cross sections. Our work shows that the CCSD(T)-F12/aug-cc-pVTZ PES describes correctly the repulsive wall, the van der Waals minimum and long range internuclear distances whereas cc-pVXZ-F12 (X = D,T) basis sets are not diffuse enough for that purposes. Interestingly, the collision cross sections deduced from the CCSD(T)-F12/aug-cc-pVTZ PES are in excellent agreement with those obtained with CCSD(T)/CBS methodology. The position of the resonances and the general shape of these cross sections almost coincide. Since the cost of the electronic structure computations is reduced by several orders of magnitude when using CCSD(T)-F12/aug-cc-pVTZ compared to CCSD(T)/CBS methodology, this approach can be recommended as an alternative for generation of PESs of molecular clusters and for the interpretation of accurate scattering experiments as well as for a wide production of collisional data to be included in astrophysical and atmospherical models.

Effect of inhibitory feedback on correlated firing of spiking neural network.

PubMed

Xie, Jinli; Wang, Zhijie

2013-08-01

Understanding the properties and mechanisms that generate different forms of correlation is critical for determining their role in cortical processing. Researches on retina, visual cortex, sensory cortex, and computational model have suggested that fast correlation with high temporal precision appears consistent with common input, and correlation on a slow time scale likely involves feedback. Based on feedback spiking neural network model, we investigate the role of inhibitory feedback in shaping correlations on a time scale of 100 ms. Notably, the relationship between the correlation coefficient and inhibitory feedback strength is non-monotonic. Further, computational simulations show how firing rate and oscillatory activity form the basis of the mechanisms underlying this relationship. When the mean firing rate holds unvaried, the correlation coefficient increases monotonically with inhibitory feedback, but the correlation coefficient keeps decreasing when the network has no oscillatory activity. Our findings reveal that two opposing effects of the inhibitory feedback on the firing activity of the network contribute to the non-monotonic relationship between the correlation coefficient and the strength of the inhibitory feedback. The inhibitory feedback affects the correlated firing activity by modulating the intensity and regularity of the spike trains. Finally, the non-monotonic relationship is replicated with varying transmission delay and different spatial network structure, demonstrating the universality of the results.

Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Shock, Everetr L.; Koretsky, Carla M.

1995-04-01

Regression of standard state equilibrium constants with the revised Helgeson-Kirkham-Flowers (HKF) equation of state allows evaluation of standard partial molal entropies ( overlineSo) of aqueous metal-organic complexes involving monovalent organic acid ligands. These values of overlineSo provide the basis for correlations that can be used, together with correlation algorithms among standard partial molal properties of aqueous complexes and equation-of-state parameters, to estimate thermodynamic properties including equilibrium constants for complexes between aqueous metals and several monovalent organic acid ligands at the elevated pressures and temperatures of many geochemical processes which involve aqueous solutions. Data, parameters, and estimates are given for 270 formate, propanoate, n-butanoate, n-pentanoate, glycolate, lactate, glycinate, and alanate complexes, and a consistent algorithm is provided for making other estimates. Standard partial molal entropies of association ( Δ -Sro) for metal-monovalent organic acid ligand complexes fall into at least two groups dependent upon the type of functional groups present in the ligand. It is shown that isothermal correlations among equilibrium constants for complex formation are consistent with one another and with similar correlations for inorganic metal-ligand complexes. Additional correlations allow estimates of standard partial molal Gibbs free energies of association at 25°C and 1 bar which can be used in cases where no experimentally derived values are available.

Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

1994-01-01

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

[Correlation coefficient-based classification method of hydrological dependence variability: With auto-regression model as example].

PubMed

Zhao, Yu Xi; Xie, Ping; Sang, Yan Fang; Wu, Zi Yi

2018-04-01

Hydrological process evaluation is temporal dependent. Hydrological time series including dependence components do not meet the data consistency assumption for hydrological computation. Both of those factors cause great difficulty for water researches. Given the existence of hydrological dependence variability, we proposed a correlationcoefficient-based method for significance evaluation of hydrological dependence based on auto-regression model. By calculating the correlation coefficient between the original series and its dependence component and selecting reasonable thresholds of correlation coefficient, this method divided significance degree of dependence into no variability, weak variability, mid variability, strong variability, and drastic variability. By deducing the relationship between correlation coefficient and auto-correlation coefficient in each order of series, we found that the correlation coefficient was mainly determined by the magnitude of auto-correlation coefficient from the 1 order to p order, which clarified the theoretical basis of this method. With the first-order and second-order auto-regression models as examples, the reasonability of the deduced formula was verified through Monte-Carlo experiments to classify the relationship between correlation coefficient and auto-correlation coefficient. This method was used to analyze three observed hydrological time series. The results indicated the coexistence of stochastic and dependence characteristics in hydrological process.

Explaining the road accident risk: weather effects.

PubMed

Bergel-Hayat, Ruth; Debbarh, Mohammed; Antoniou, Constantinos; Yannis, George

2013-11-01

This research aims to highlight the link between weather conditions and road accident risk at an aggregate level and on a monthly basis, in order to improve road safety monitoring at a national level. It is based on some case studies carried out in Work Package 7 on "Data analysis and synthesis" of the EU-FP6 project "SafetyNet-Building the European Road Safety Observatory", which illustrate the use of weather variables for analysing changes in the number of road injury accidents. Time series analysis models with explanatory variables that measure the weather quantitatively were used and applied to aggregate datasets of injury accidents for France, the Netherlands and the Athens region, over periods of more than 20 years. The main results reveal significant correlations on a monthly basis between weather variables and the aggregate number of injury accidents, but the magnitude and even the sign of these correlations vary according to the type of road (motorways, rural roads or urban roads). Moreover, in the case of the interurban network in France, it appears that the rainfall effect is mainly direct on motorways--exposure being unchanged, and partly indirect on main roads--as a result of changes in exposure. Additional results obtained on a daily basis for the Athens region indicate that capturing the within-the-month variability of the weather variables and including it in a monthly model highlights the effects of extreme weather. Such findings are consistent with previous results obtained for France using a similar approach, with the exception of the negative correlation between precipitation and the number of injury accidents found for the Athens region, which is further investigated. The outlook for the approach and its added value are discussed in the conclusion. Copyright © 2013. Published by Elsevier Ltd.

Who was the agent? The neural correlates of reanalysis processes during sentence comprehension.

PubMed

Hirotani, Masako; Makuuchi, Michiru; Rüschemeyer, Shirley-Ann; Friederici, Angela D

2011-11-01

Sentence comprehension is a complex process. Besides identifying the meaning of each word and processing the syntactic structure of a sentence, it requires the computation of thematic information, that is, information about who did what to whom. The present fMRI study investigated the neural basis for thematic reanalysis (reanalysis of the thematic roles initially assigned to noun phrases in a sentence) and its interplay with syntactic reanalysis (reanalysis of the underlying syntactic structure originally constructed for a sentence). Thematic reanalysis recruited a network consisting of Broca's area, that is, the left pars triangularis (LPT), and the left posterior superior temporal gyrus, whereas only LPT showed greater sensitivity to syntactic reanalysis. These data provide direct evidence for a functional neuroanatomical basis for two linguistically motivated reanalysis processes during sentence comprehension. Copyright © 2010 Wiley-Liss, Inc.

The electronic structure of vanadium monochloride cation (VCl{sup +}): Tackling the complexities of transition metal species

DOE Office of Scientific and Technical Information (OSTI.GOV)

DeYonker, Nathan J., E-mail: ndyonker@memphis.edu; Halfen, DeWayne T.; Ziurys, Lucy M.

Six electronic states (X {sup 4}Σ{sup −}, A {sup 4}Π, B {sup 4}Δ, {sup 2}Φ, {sup 2}Δ, {sup 2}Σ{sup +}) of the vanadium monochloride cation (VCl{sup +}) are described using large basis set coupled cluster theory. For the two lowest quartet states (X {sup 4}Σ{sup −} and A {sup 4}Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T{sub 0}) and spectroscopic constants (r{sub e}, r{sub 0}, B{sub e}, B{sub 0}, D{sup ¯}{sub e}, H{sub e},more » ω{sub e}, v{sub 0}, α{sub e}, ω{sub e}x{sub e}) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X {sup 4}Σ{sup −}), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state ({sup 2}Γ) has a T{sub e} of ∼11 200 cm{sup −1}. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.« less

Global trends in visibility: Implications for dust sources

USGS Publications Warehouse

Mahowald, N.M.; Ballantine, J.A.; Feddema, J.; Ramankutty, N.

2007-01-01

There is a large uncertainty in the relative roles of human land use, climate change and carbon dioxide fertilization in changing desert dust source strength over the past 100 years, and the overall sign of human impacts on dust is not known. We used visibility data from meteorological stations in dusty regions to assess the anthropogenic impact on long term trends in desert dust emissions. We did this by looking at time series of visibility derived variables and their correlations with precipitation, drought, winds, land use and grazing. Visibility data are available at thousands of stations globally from 1900 to the present, but we focused on 357 stations with more than 30 years of data in regions where mineral aerosols play a dominant role in visibility observations. We evaluated the 1974 to 2003 time period because most of these stations have reliable records only during this time. We first evaluated the visibility data against AERONET aerosol optical depth data, and found that only in dusty regions are the two moderately correlated. Correlation coefficients between visibility-derived variables and AERONET optical depths indicate a moderate correlation (0.47), consistent with capturing about 20% of the variability in optical depths. Two visibility-derived variables appear to compare the best with AERONET observations: the fraction of observations with visibility less than 5 km (VIS5) and the surface extinction (EXT). Regional trends show that in many dusty places, VIS5 and EXT are statistically significantly correlated with the Palmer drought severity index (based on precipitation and temperature) or surface wind speeds, consistent with dust temporal variability being largely driven by meteorology. This is especially true for North African and Chinese dust sources, but less true in the Middle East, Australia or South America, where there are not consistent patterns in the correlations. Climate indices such as El Nino or the North Atlantic Oscillation are not correlated with visibility-derived variables in this analysis. There are few stations where visibility measures are correlated with cultivation or grazing estimates on a temporal basis, although this may be a function of the very coarse temporal resolution of the land use datasets. On the other hand, spatial analysis of the visibility data suggests that natural topographic lows are not correlated with VIS5 or EXT, but land use is correlated at a moderate level. This analysis is consistent with land use being important in some regions, but meteorology driving interannual variability during 1974-2003.

Individual consistency in exploratory behaviour and mating tactics in male guppies

NASA Astrophysics Data System (ADS)

Kelley, Jennifer L.; Phillips, Samuel C.; Evans, Jonathan P.

2013-10-01

While behavioural plasticity is considered an adaptation to fluctuating social and environmental conditions, many animals also display a high level of individual consistency in their behaviour over time or across contexts (generally termed ‘personality’). However, studies of animal personalities that include sexual behaviour, or functionally distinct but correlated traits, are relatively scarce. In this study, we tested for individual behavioural consistency in courtship and exploratory behaviour in male guppies ( Poecilia reticulata) in two light environments (high vs. low light intensity). Based on previous work on guppies, we predicted that males would modify their behaviour from sneak mating tactics to courtship displays under low light conditions, but also that the rank orders of courtship effort would remain unchanged (i.e. highly sexually active individuals would display relatively high levels of courtship under both light regimes). We also tested for correlations between courtship and exploratory behaviour, predicting that males that had high display rates would also be more likely to approach a novel object. Although males showed significant consistency in their exploratory and mating behaviour over time (1 week), we found no evidence that these traits constituted a behavioural syndrome. Furthermore, in contrast to previous work, we found no overall effect of the light environment on any of the behaviours measured, although males responded to the treatment on an individual-level basis, as reflected by a significant individual-by-environment interaction. The future challenge is to investigate how individual consistency across different environmental contexts relates to male reproductive success.

New DMFT capabilities in CASTEP

NASA Astrophysics Data System (ADS)

Plekhanov, Evgeny; Sacksteder, Vincent; Hasnip, Phil; Probert, Matt; Clark, Stewart; Weber, Cedric; Refson, Keith

We present the first implementation of Dynamical Mean-Field Theory in UK's major ab-initio code CASTEP. This implementation: i) is modular; ii) allows great flexibility in choosing local basis set for downfolding/upfolding of self-energy; iii) permits wide choice of impurity solvers (including external solver libraries); and iv) gives the user a possibility to use several self-consistency schemes and calculate total energy and forces. We explain in details the theoretical framework used. We benchmark our implementation on several strongly-correlated insulating systems with d- and f-shells: γ-Ce and Ce2O3 by using Hubbard I and CTHYB-QMC solvers. Our results appear to be in excellent agreement with the reference data published previously in the literature. EPSRC-funded project ''Strong Correlation meets Materials Modelling: DMFT and GW in CASTEP''.

Recurrence formulas for fully exponentially correlated four-body wave functions

NASA Astrophysics Data System (ADS)

Harris, Frank E.

2009-03-01

Formulas are presented for the recursive generation of four-body integrals in which the integrand consists of arbitrary integer powers (≥-1) of all the interparticle distances rij , multiplied by an exponential containing an arbitrary linear combination of all the rij . These integrals are generalizations of those encountered using Hylleraas basis functions and include all that are needed to make energy computations on the Li atom and other four-body systems with a fully exponentially correlated Slater-type basis of arbitrary quantum numbers. The only quantities needed to start the recursion are the basic four-body integral first evaluated by Fromm and Hill plus some easily evaluated three-body “boundary” integrals. The computational labor in constructing integral sets for practical computations is less than when the integrals are generated using explicit formulas obtained by differentiating the basic integral with respect to its parameters. Computations are facilitated by using a symbolic algebra program (MAPLE) to compute array index pointers and present syntactically correct FORTRAN source code as output; in this way it is possible to obtain error-free high-speed evaluations with minimal effort. The work can be checked by verifying sum rules the integrals must satisfy.

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.

PubMed

Li, Jun; Xie, Changjian; Guo, Hua

2017-08-30

A full dimensional accurate potential energy surface (PES) for the C( 3 P) and H 2 O reaction is developed based on ∼34 000 data points calculated at the level of the explicitly correlated unrestricted coupled cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ). The PES is invariant with respect to the permutation of the two hydrogen atoms and the total root mean square error (RMSE) of the fit is only 0.31 kcal mol -1 . The PES features two barriers in the entrance channel and several potential minima, as well as multiple product channels. The rate coefficients of this reaction calculated using a transition-state theory and quasi-classical trajectory (QCT) method are small near room temperature, consistent with experiments. The reaction dynamics is also investigated with QCT on the new PES, which found that the reactivity is constrained by the entrance barriers and the final product branching is not statistical.

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

PubMed

Verma, Prakash; Bartlett, Rodney J

2014-05-14

This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yost, Shane R.; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

2016-08-07

In this paper we introduce two size consistent forms of the non-orthogonal configuration interaction with second-order Møller-Plesset perturbation theory method, NOCI-MP2. We show that the original NOCI-MP2 formulation [S. R. Yost, T. Kowalczyk, and T. VanVoorh, J. Chem. Phys. 193, 174104 (2013)], which is a perturb-then-diagonalize multi-reference method, is not size consistent. We also show that this causes significant errors in large systems like the linear acenes. By contrast, the size consistent versions of the method give satisfactory results for singlet and triplet excited states when compared to other multi-reference methods that include dynamic correlation. For NOCI-MP2 however, the numbermore » of required determinants to yield similar levels of accuracy is significantly smaller. These results show the promise of the NOCI-MP2 method, though work still needs to be done in creating a more consistent black-box approach to computing the determinants that comprise the many-electron NOCI basis.« less

The Chinese version of the Child and Adolescent Scale of Environment (CASE-C): validity and reliability for children with disabilities in Taiwan.

PubMed

Kang, Lin-Ju; Yen, Chia-Feng; Bedell, Gary; Simeonsson, Rune J; Liou, Tsan-Hon; Chi, Wen-Chou; Liu, Shu-Wen; Liao, Hua-Fang; Hwang, Ai-Wen

2015-03-01

Measurement of children's participation and environmental factors is a key component of the assessment in the new Disability Evaluation System (DES) in Taiwan. The Child and Adolescent Scale of Environment (CASE) was translated into Traditional Chinese (CASE-C) and used for assessing environmental factors affecting the participation of children and youth with disabilities in the DES. The aim of this study was to validate the CASE-C. Participants were 614 children and youth aged 6.0-17.9 years with disabilities, with the largest condition group comprised of children with intellectual disability (61%). Internal structure, internal consistency, test-retest reliability, convergent validity, and discriminant (known group) validity were examined using exploratory factor analyses, Cronbach's α coefficient, intra-class correlation coefficients (ICC), correlation analyses, and univariate ANOVAs. A three-factor structure (Family/Community Resources, Assistance/Attitude Supports, and Physical Design Access) of the CASE-C was produced with 38% variance explained. The CASE-C had adequate internal consistency (Cronbach's α=.74-.86) and test-retest reliability (ICCs=.73-.90). Children and youth with disabilities who had higher levels of severity of impairment encountered more environmental barriers and those experiencing more environmental problems also had greater restrictions in participation. The CASE-C scores were found to distinguish children on the basis of disability condition and impairment severity, but not on the basis of age or sex. The CASE-C is valid for assessing environmental problems experienced by children and youth with disabilities in Taiwan. Copyright © 2014 Elsevier Ltd. All rights reserved.

Separation of the global and local components in functional near-infrared spectroscopy signals using principal component spatial filtering

PubMed Central

Zhang, Xian; Noah, Jack Adam; Hirsch, Joy

2016-01-01

Abstract. Global systemic effects not specific to a task can be prominent in functional near-infrared spectroscopy (fNIRS) signals and the separation of task-specific fNIRS signals and global nonspecific effects is challenging due to waveform correlations. We describe a principal component spatial filter algorithm for separation of the global and local effects. The effectiveness of the approach is demonstrated using fNIRS signals acquired during a right finger-thumb tapping task where the response patterns are well established. Both the temporal waveforms and the spatial pattern consistencies between oxyhemoglobin and deoxyhemoglobin signals are significantly improved, consistent with the basic physiological basis of fNIRS signals and the expected pattern of activity associated with the task. PMID:26866047

Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

NASA Technical Reports Server (NTRS)

Dateo, Christopher E.; Walch, Stephen P.

2002-01-01

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

Structure and energetics of InN and GaN dimers

NASA Astrophysics Data System (ADS)

Šimová, Lucia; Tzeli, Demeter; Urban, Miroslav; Černušák, Ivan; Theodorakopoulos, Giannoula; Petsalakis, Ioannis D.

2008-06-01

Large-scale mapping of various dimers of indium nitride and gallium nitride in singlet and triplet electronic states is reported. Second-order perturbation theory with Møller-Plesset partitioning of the Hamiltonian (MP2) and coupled-cluster with single and double excitations corrected for the triple excitations (CCSD(T)) are used for the geometry determinations and evaluation of excitation and dissociation energies. For gallium and nitrogen we have used the singly augmented correlation-consistent triple-zeta basis set (aug-cc-pVTZ), for indium we have used the aug-cc-pVTZ-pseudopotential basis set. The dissociation energies are corrected for basis set superposition error (BBSE) including geometrical relaxation of the monomers. We compare and discuss the similarities and dissimilarities in the structural patterns and energetics of both groups of isomers, including the effect of the BSSE. Our computations show that there are not only different ground states for In 2N 2 and Ga 2N 2 but also different numbers of stable stationary points on their potential energy surface. We compare our results with the molecular data published so far for these systems.

Acculturation and well-being among Arab-European mixed-ethnic adolescents in Israel.

PubMed

Abu-Rayya, Hisham Motkal

2006-11-01

To examine the relationship between two ethnic dimensions (Arab and European), and between a modified version of Berry's four acculturation styles (integration, assimilation into the Arab heritage, assimilation into the European heritage, and marginalization) and measures of psychological well-being among adolescents born to European mothers and Israeli Arab fathers. A total of 127 Arab-European adolescents (aged 13 to 18 years; 64 males and 63 females) in Israel completed ethnic identification and well-being measures. Arab and European ethnic identifications emerged as being uncorrelated among the participants, providing a basis to use four acculturation styles to describe participants' variations in ethnic identification. The study found that integration and assimilation into the Arab heritage were connected with higher levels of desirable well-being correlates (self-esteem and positive relations with others) and with lower levels of undesirable correlates (depression and anxiety). The study also found that although assimilation into the European heritage was linked with high levels of self-esteem and low levels of depression, this style was linked with high levels of anxiety and low levels of positive relations with others. The marginalization style was consistently positively associated with high levels of poor mental health. The underlying assumption of Berry's four-fold model, notably the independence of ethnic identifications, tends to be borne out among mixed-ethnic individuals. On the basis of this independence the study revealed that a modified version of Berry's four acculturation styles could prevail among Arab-European individuals over the period of adolescence and that these styles play a predictive role in well-being measures of the individuals. Specifically, integration and assimilation into the Arab heritage emerged to be the best options for individuals' well-being; individuals' assimilation into their European heritage seemed to be simultaneously connected with high and low well-being outcomes; and ethnic marginalization of individuals was consistently correlated with poor well-being.

Antibiotic susceptibility profiles for mastitis treatment.

PubMed

Hinckley, L S; Benson, R H; Post, J E; DeCloux, J C

1985-10-01

Susceptibility tests were performed on milk samples representing prevalent mastitis infections in certain herds. Susceptibility patterns of the same bacterial species from several mastitis infections in the same herd were consistent. The herd antibiotic susceptibility profiles were used as a basis for selecting antibiotics for treatment of all such mastitis cases in that herd. A high degree of correlation was seen between the susceptibility test results and treatment results. Susceptibility patterns of the same bacterial species from mastitis infections in different herds varied greatly, which indicated that any one antibiotic would not work equally well against the same bacterial infection in every herd. Therefore, treatment should be selected on the basis of susceptibility test results. When both Streptococcus and Staphylococcus mastitis occurred in the same herd, the susceptibility patterns for the 2 bacterial species varied widely. Therefore, for herds that experienced both streptococcal and staphylococcal mastitis, antibiotics to which both bacterial species were susceptible were used for treatment.

Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights.

PubMed

Alecu, I M; Truhlar, Donald G

2011-04-07

The reactions of CH(3)OH with the HO(2) and CH(3) radicals are important in the combustion of methanol and are prototypes for reactions of heavier alcohols in biofuels. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) theory extrapolated to the complete basis set limit using correlation-consistent basis sets, both augmented and unaugmented, and further refined by including a fully coupled treatment of the connected triple excitations, a second-order perturbative treatment of quadruple excitations (by CCSDT(2)(Q)), core-valence corrections, and scalar relativistic effects. It is shown that the M08-HX and M08-SO hybrid meta-GGA density functionals can achieve sub-kcal mol(-1) agreement with the high-level ab initio results, identifying these functionals as important potential candidates for direct dynamics studies on the rates of these and homologous reaction systems.

Cooperative catalysis by tertiary amino-thioureas: mechanism and basis for enantioselectivity of ketone cyanosilylation.

PubMed

Zuend, Stephan J; Jacobsen, Eric N

2007-12-26

The mechanism of the enantioselective cyanosilylation of ketones catalyzed by tertiary amino-thiourea derivatives was investigated using a combination of experimental and theoretical methods. The kinetic analysis is consistent with a cooperative mechanism in which both the thiourea and the tertiary amine of the catalyst are involved productively in the rate-limiting cyanide addition step. Density functional theory calculations were used to distinguish between mechanisms involving thiourea activation of ketone or of cyanide in the enantioselectivity-determining step. The strong correlation obtained between experimental and calculated ee's for a range of substrates and catalysts provides support for the most favorable calculated transition structures involving amine-bound HCN adding to thiourea-bound ketone. The calculations suggest that enantioselectivity arises from direct interactions between the ketone substrate and the amino-acid derived portion of the catalyst. On the basis of this insight, more enantioselective catalysts with broader substrate scope were prepared and evaluated experimentally.

Deep vein thrombosis and the oestrogen content in oral contraceptives. An epidemiological analysis.

PubMed

Kierkegaard, A

1985-01-01

Epidemiological studies have pointed to a correlation between the oestrogen content of oral contraceptives and the risk of deep vein thrombosis (DVT). The correlation has been strongest in studies which partially consisted of adverse drug reaction reports to the Swedish Adverse Drug Reaction Advisory Committee (SADRAC). The present study analyzes the epidemiological basis of the adverse drug reaction reports on DVT in women on oral contraceptives to SADRAC. It verifies the reported correlation between the oestrogen content of the pills and the risk of DVT but it also demonstrates that this correlation probably was secondary to differences in the diagnostic standard of DVT, to differences in reporting policies to SADRAC and to an age difference between women on low-oestrogen-pills and those on high-oestrogen pills and is thus due to bias. It is concluded that adverse drug reaction reporting on oral contraceptives has been very unreliable, for which reason it cannot support any epidemiological conclusion concerning the relative thrombogenicity of high-oestrogen pills compared with that of low-oestrogen pills.

Relationship of uranium and other trace elements to post-Cretaceous vulcanism

USGS Publications Warehouse

Coats, Robert R.

1955-01-01

A regional study of the distribution of uranium, boron, tin, beryllium, niobium, lanthanum, lead, zirconium, lithium, and fluorine in 112 samples of Cenozoic volcanic rocks of predominately rhyolitic and dacitic composition has shown that the content of uranium has a significantly high positive correlation with that of niobium, beryllium, and fluorine, a lower but still significant positive correlation with lithium and tin, a significant negative correlation with boron and lanthanum, and no significant correlation with zirconium and lead. A study of the relation of content of the several elements to the geographic provenance shows significant variation with provenance for all these elements, except tin and lanthanum. On the basis of these variations and on patterns of consistency, five comagmatic provinces, one of which is divided into three sub-provinces, have been delimited, in part, on a map of the western United States. The patter of distribution of boron is significantly different from that of the other elements. The regional difference are perhaps best explained by structural control of the effectiveness of vertical transport.

Characterization of the HSiN HNSi system in its electronic ground state

NASA Astrophysics Data System (ADS)

Lind, Maria C.; Pickard, Frank C.; Ingels, Justin B.; Paul, Ankan; Yamaguchi, Yukio; Schaefer, Henry F.

2009-03-01

The electronic ground states (X˜Σ+1) of HSiN, HNSi, and the transition state connecting the two isomers were systematically studied using configuration interaction with single and double (CISD) excitations, coupled cluster with single and double (CCSD) excitations, CCSD with perturbative triple corrections [CCSD(T)], multireference complete active space self-consistent field (CASSCF), and internally contracted multireference configuration interaction (ICMRCI) methods. The correlation-consistent polarized valence (cc-pVXZ), augmented correlation-consistent polarized valence (aug-cc-pVXZ) (X=T,Q,5), correlation-consistent polarized core-valence (cc-pCVYZ), and augmented correlation-consistent polarized core-valence (aug-cc-pCVYZ) (Y=T,Q) basis sets were used. Via focal point analyses, we confirmed the HNSi isomer as the global minimum on the ground state HSiN HNSi zero-point vibrational energy corrected surface and is predicted to lie 64.7kcalmol-1 (22640cm-1, 2.81eV) below the HSiN isomer. The barrier height for the forward isomerization reaction (HSiN→HNSi) is predicted to be 9.7kcalmol-1, while the barrier height for the reverse process (HNSi→HSiN) is determined to be 74.4kcalmol-1. The dipole moments of the HSiN and HNSi isomers are predicted to be 4.36 and 0.26D, respectively. The theoretical vibrational isotopic shifts for the HSiN/DSiN and HNSi/DNSi isotopomers are in strong agreement with the available experimental values. The dissociation energy for HSiN [HSiN(X˜Σ+1)→H(S2)+SiN(XΣ+2)] is predicted to be D0=59.6kcalmol-1, whereas the dissociation energy for HNSi [HNSi(X˜Σ+1)→H(S2)+NSi(XΣ+2)] is predicted to be D0=125.0kcalmol-1 at the CCSD(T)/aug-cc-pCVQZ level of theory. Anharmonic vibrational frequencies computed using second order vibrational perturbation theory are in good agreement with available matrix isolation experimental data for both HSiN and HNSi isomers root mean squared derivation (RMSD=9cm-1).

High inter-rater reliability, agreement, and convergent validity of Constant score in patients with clavicle fractures.

PubMed

Ban, Ilija; Troelsen, Anders; Kristensen, Morten Tange

2016-10-01

The Constant score (CS) has been the primary endpoint in most studies on clavicle fractures. However, the CS was not developed to assess patients with clavicle fractures. Our aim was to examine inter-rater reliability and agreement of the CS in patients with clavicle fractures. The secondary aim was to estimate the correlation between the CS and the Disabilities of the Arm, Shoulder and Hand score and the internal consistency of the 2 scores. On the basis of sample sizing, 36 patients (31 male and 5 female patients; mean age, 41.3 years) with clavicle fractures underwent standardized CS assessment at a mean of 6.8 weeks (SD, 1.0 weeks) after injury. Reliability and agreement of the CS were determined by 2 raters. The interclass correlation coefficient (ICC2,1), standard error of measurement, minimal detectable change, Cronbach α coefficient, and Pearson correlation coefficient were estimated. Inter-rater reliability of the total CS was excellent (interclass correlation coefficient, 0.94; 95% confidence interval, 0.88-0.97), with no systematic difference between the 2 raters (P = .75). The standard error of measurement (measurement error at the group level) was 4.9, whereas the minimal detectable change (smallest change needed to indicate a real change for an individual) was 13.6 CS points. The internal consistency of the 10 CS items was good, with a Cronbach α of .85, and we found a strong correlation (r = -0.92) between the CS and Disabilities of the Arm, Shoulder and Hand score. The CS was found to be reliable for assessing patients with clavicle fractures, especially at the group level. With high inter-rater reliability and agreement, in addition to good internal consistency, the standardized CS used in this study can be used for comparison of results from different settings. Copyright © 2016 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Elsevier Inc. All rights reserved.

Integrating perspectives on vocal performance and consistency

PubMed Central

Sakata, Jon T.; Vehrencamp, Sandra L.

2012-01-01

SUMMARY Recent experiments in divergent fields of birdsong have revealed that vocal performance is important for reproductive success and under active control by distinct neural circuits. Vocal consistency, the degree to which the spectral properties (e.g. dominant or fundamental frequency) of song elements are produced consistently from rendition to rendition, has been highlighted as a biologically important aspect of vocal performance. Here, we synthesize functional, developmental and mechanistic (neurophysiological) perspectives to generate an integrated understanding of this facet of vocal performance. Behavioral studies in the field and laboratory have found that vocal consistency is affected by social context, season and development, and, moreover, positively correlated with reproductive success. Mechanistic investigations have revealed a contribution of forebrain and basal ganglia circuits and sex steroid hormones to the control of vocal consistency. Across behavioral, developmental and mechanistic studies, a convergent theme regarding the importance of vocal practice in juvenile and adult songbirds emerges, providing a basis for linking these levels of analysis. By understanding vocal consistency at these levels, we gain an appreciation for the various dimensions of song control and plasticity and argue that genes regulating the function of basal ganglia circuits and sex steroid hormones could be sculpted by sexual selection. PMID:22189763

Microwave and hard X-ray emissions during the impulsive phase of solar flares: Nonthermal electron spectrum and time delay

NASA Technical Reports Server (NTRS)

Gu, Ye-Ming; Li, Chung-Sheng

1986-01-01

On the basis of the summing-up and analysis of the observations and theories about the impulsive microwave and hard X-ray bursts, the correlations between these two kinds of emissions were investigated. It is shown that it is only possible to explain the optically-thin microwave spectrum and its relations with the hard X-ray spectrum by means of the nonthermal source model. A simple nonthermal trap model in the mildly-relativistic case can consistently explain the main characteristics of the spectrum and the relative time delays.

Lymphocytic gastritis: a newly described entity: a retrospective endoscopic and histological study.

PubMed Central

Haot, J; Hamichi, L; Wallez, L; Mainguet, P

1988-01-01

Lymphocytic gastritis is a histopathological entity characterised by the accumulation of small lymphocytes in the surface and foveolar epithelium. In order to investigate the correlation between endoscopy and histology in this condition, 192 observations selected on the basis of a presumed diagnosis of erosive or varioliform gastritis were reviewed. Ninety two instances corresponded to lymphocytic gastritis, while 100 did not show any particular microscopic feature and were labelled non-specific gastritis. There was a good correlation (48 of 58) between the diagnosis of the so-called varioliform gastritis and the histological evidence of lymphocytic gastritis. The correlation was even better when nodules, erosions, and enlarged folds were considered. Lymphocytic gastritis has a typical endoscopical appearance consisting of nodules, erosions, and large folds predominating in the gastric body. This contrasts with non-specific gastritis, which affects the antrum and produces erosions on a flat mucosa. Images Fig. 1 Fig. 2 Fig. 3 Fig. 4 Fig. 5 Fig. 6 PMID:3198002

A general range-separated double-hybrid density-functional theory

NASA Astrophysics Data System (ADS)

Kalai, Cairedine; Toulouse, Julien

2018-04-01

A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the electron-electron interaction for both exchange and correlation in order to combine Hartree-Fock exchange and second-order Møller-Plesset (MP2) correlation with a density functional. The RSDH scheme relies on an exact theory which is presented in some detail. Several semi-local approximations are developed for the short-range exchange-correlation density functional involved in this scheme. After finding optimal values for the two parameters of the CAM-like decomposition, the RSDH scheme is shown to have a relatively small basis dependence and to provide atomization energies, reaction barrier heights, and weak intermolecular interactions globally more accurate or comparable to range-separated MP2 or standard MP2. The RSDH scheme represents a new family of double hybrids with minimal empiricism which could be useful for general chemical applications.

A nondestructive method for estimation of the fracture toughness of CrMoV rotor steels based on ultrasonic nonlinearity.

PubMed

Jeong, Hyunjo; Nahm, Seung-Hoon; Jhang, Kyung-Young; Nam, Young-Hyun

2003-09-01

The objective of this paper is to develop a nondestructive method for estimating the fracture toughness (K(IC)) of CrMoV steels used as the rotor material of steam turbines in power plants. To achieve this objective, a number of CrMoV steel samples were heat-treated, and the fracture appearance transition temperature (FATT) was determined as a function of aging time. Nonlinear ultrasonics was employed as the theoretical basis to explain the harmonic generation in a damaged material, and the nonlinearity parameter of the second harmonic wave was the experimental measure used to be correlated to the fracture toughness of the rotor steel. The nondestructive procedure for estimating the K(IC) consists of two steps. First, the correlations between the nonlinearity parameter and the FATT are sought. The FATT values are then used to estimate K(IC) using the K(IC) versus excess temperature (i.e., T-FATT) correlation that is available in the literature for CrMoV rotor steel.

A strong genetic correlation underlying a behavioural syndrome disappears during development because of genotype–age interactions

PubMed Central

Class, Barbara; Brommer, Jon E.

2015-01-01

In animal populations, as in humans, behavioural differences between individuals that are consistent over time and across contexts are considered to reflect personality, and suites of correlated behaviours expressed by individuals are known as behavioural syndromes. Lifelong stability of behavioural syndromes is often assumed, either implicitly or explicitly. Here, we use a quantitative genetic approach to study the developmental stability of a behavioural syndrome in a wild population of blue tits. We find that a behavioural syndrome formed by a strong genetic correlation of two personality traits in nestlings disappears in adults, and we demonstrate that genotype–age interaction is the likely mechanism underlying this change during development. A behavioural syndrome may hence change during organismal development, even when personality traits seem to be strongly physiologically or functionally linked in one age group. We outline how such developmental plasticity has important ramifications for understanding the mechanistic basis as well as the evolutionary consequences of behavioural syndromes. PMID:26041348

A new parallel algorithm of MP2 energy calculations.

PubMed

Ishimura, Kazuya; Pulay, Peter; Nagase, Shigeru

2006-03-01

A new parallel algorithm has been developed for second-order Møller-Plesset perturbation theory (MP2) energy calculations. Its main projected applications are for large molecules, for instance, for the calculation of dispersion interaction. Tests on a moderate number of processors (2-16) show that the program has high CPU and parallel efficiency. Timings are presented for two relatively large molecules, taxol (C(47)H(51)NO(14)) and luciferin (C(11)H(8)N(2)O(3)S(2)), the former with the 6-31G* and 6-311G** basis sets (1,032 and 1,484 basis functions, 164 correlated orbitals), and the latter with the aug-cc-pVDZ and aug-cc-pVTZ basis sets (530 and 1,198 basis functions, 46 correlated orbitals). An MP2 energy calculation on C(130)H(10) (1,970 basis functions, 265 correlated orbitals) completed in less than 2 h on 128 processors.

The utility of ultrasound and magnetic resonance imaging versus surgery for the characterization of müllerian anomalies in the pediatric and adolescent population.

PubMed

Santos, X M; Krishnamurthy, R; Bercaw-Pratt, J L; Dietrich, J E

2012-06-01

To evaluate the utility of transabdominal ultrasound and magnetic resonance imaging in the evaluation of American Society for Reproductive Medicine (†)(ASRM)-classified müllerian anomalies compared to surgical findings in the pediatric and adolescent population. Retrospective chart review. Tertiary academic center. Thirty-eight patients with müllerian anomalies seen in our pediatric and adolescent gynecology clinic were identified both on the basis of ICD-9 codes and having magnetic resonance imaging at Texas Children's Hospital between 2004 and 2009. None. Correlation among transabdominal ultrasound and magnetic resonance imaging findings with surgical findings. Mean age was 12.2 (± 4.1) years. Twenty-eight patients underwent magnetic resonance imaging and required surgical intervention, and 88.5% demonstrated correlative consistency with surgical findings. Twenty-two patients underwent ultrasound, magnetic resonance imaging, and surgery, which revealed consistency among ultrasound and surgical findings (59.1%) and consistency among magnetic resonance imaging and surgical findings (90.9%). In ASRM diagnoses evaluated by magnetic resonance imaging, surgical findings correlated in 92% (Pearson 0.89). Overall, 55.2% of patients had a renal malformation. Magnetic resonance imaging is the gold standard imaging modality for müllerian anomalies and is an effective technique for noninvasive evaluation and accurate classification of the type of anomaly in the pediatric and adolescent population. Magnetic resonance imaging should be considered as an adjunct to transabdominal ultrasound to evaluate müllerian anomalies. Copyright © 2012 North American Society for Pediatric and Adolescent Gynecology. Published by Elsevier Inc. All rights reserved.

Structural Correlates of Antibodies Associated with Acute Reversal of Amyloid β-related Behavioral Deficits in a Mouse Model of Alzheimer Disease

PubMed Central

Basi, Guriqbal S.; Feinberg, Hadar; Oshidari, Farshid; Anderson, John; Barbour, Robin; Baker, Jeanne; Comery, Thomas A.; Diep, Linnea; Gill, Davinder; Johnson-Wood, Kelly; Goel, Amita; Grantcharova, Katerina; Lee, Mike; Li, Jingzhi; Partridge, Anthony; Griswold-Prenner, Irene; Piot, Nicolas; Walker, Don; Widom, Angela; Pangalos, Menelas N.; Seubert, Peter; Jacobsen, J. Steven; Schenk, Dale; Weis, William I.

2010-01-01

Immunotherapy targeting of amyloid β (Aβ) peptide in transgenic mouse models of Alzheimer disease (AD) has been widely demonstrated to resolve amyloid deposition as well as associated neuronal, glial, and inflammatory pathologies. These successes have provided the basis for ongoing clinical trials of immunotherapy for treatment of AD in humans. Acute as well as chronic Aβ-targeted immunotherapy has also been demonstrated to reverse Aβ-related behavioral deficits assessing memory in AD transgenic mouse models. We observe that three antibodies targeting the same linear epitope of Aβ, Aβ3–7, differ in their ability to reverse contextual fear deficits in Tg2576 mice in an acute testing paradigm. Reversal of contextual fear deficit by the antibodies does not correlate with in vitro recognition of Aβ in a consistent or correlative manner. To better define differences in antigen recognition at the atomic level, we determined crystal structures of Fab fragments in complex with Aβ. The conformation of the Aβ peptide recognized by all three antibodies was highly related and is also remarkably similar to that observed in independently reported Aβ:antibody crystal structures. Sequence and structural differences between the antibodies, particularly in CDR3 of the heavy chain variable region, are proposed to account for differing in vivo properties of the antibodies under study. These findings provide a structural basis for immunotherapeutic strategies targeting Aβ species postulated to underlie cognitive deficits in AD. PMID:19923222

Exploring biorthonormal transformations of pair-correlation functions in atomic structure variational calculations

NASA Astrophysics Data System (ADS)

Verdebout, S.; Jönsson, P.; Gaigalas, G.; Godefroid, M.; Froese Fischer, C.

2010-04-01

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both the valence and core-valence correlation effects. This in turn leads to huge numbers of configuration state functions (CSFs), many of which are unimportant. To avoid the problems inherent to the use of a single common orthonormal orbital basis for all correlation effects in the multiconfiguration Hartree-Fock (MCHF) method, we propose to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis. Each PCF is generated by allowing single- and double-excitations from a multireference (MR) function. This computational scheme has the advantage of using targeted and optimally localized orbital sets for each PCF. These pair-correlation functions are coupled together and with each component of the MR space through a low dimension generalized eigenvalue problem. Nonorthogonal orbital sets being involved, the interaction and overlap matrices are built using biorthonormal transformation of the coupled basis sets followed by a counter-transformation of the PCF expansions. Applied to the ground state of beryllium, the new method gives total energies that are lower than the ones from traditional complete active space (CAS)-MCHF calculations using large orbital active sets. It is fair to say that we now have the possibility to account for, in a balanced way, correlation deep down in the atomic core in variational calculations.

An Additive Definition of Molecular Complexity.

PubMed

Böttcher, Thomas

2016-03-28

A framework for molecular complexity is established that is based on information theory and consistent with chemical knowledge. The resulting complexity index Cm is derived from abstracting the information content of a molecule by the degrees of freedom in the microenvironments on a per-atom basis, allowing the molecular complexity to be calculated in a simple and additive way. This index allows the complexity of any molecule to be universally assessed and is sensitive to stereochemistry, heteroatoms, and symmetry. The performance of this complexity index is evaluated and compared against the current state of the art. Its additive character gives consistent values also for very large molecules and supports direct comparisons of chemical reactions. Finally, this approach may provide a useful tool for medicinal chemistry in drug design and lead selection, as demonstrated by correlating molecular complexities of antibiotics with compound-specific parameters.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

Correlation between discharge timings of pairs of motor units reveals the presence but not the proportion of common synaptic input to motor neurons

PubMed Central

Negro, Francesco; Farina, Dario

2017-01-01

We investigated whether correlation measures derived from pairs of motor unit (MU) spike trains are reliable indicators of the degree of common synaptic input to motor neurons. Several 50-s isometric contractions of the biceps brachii muscle were performed at different target forces ranging from 10 to 30% of the maximal voluntary contraction relying on force feedback. Forty-eight pairs of MUs were examined at various force levels. Motor unit synchrony was assessed by cross-correlation analysis using three indexes: the output correlation as the peak of the cross-histogram (ρ) and the number of synchronous spikes per second (CIS) and per trigger (E). Individual analysis of MU pairs revealed that ρ, CIS, and E were most often positively associated with discharge rate (87, 85, and 76% of the MU pairs, respectively) and negatively with interspike interval variability (69, 65, and 62% of the MU pairs, respectively). Moreover, the behavior of synchronization indexes with discharge rate (and interspike interval variability) varied greatly among the MU pairs. These results were consistent with theoretical predictions, which showed that the output correlation between pairs of spike trains depends on the statistics of the input current and motor neuron intrinsic properties that differ for different motor neuron pairs. In conclusion, the synchronization between MU firing trains is necessarily caused by the (functional) common input to motor neurons, but it is not possible to infer the degree of shared common input to a pair of motor neurons on the basis of correlation measures of their output spike trains. NEW & NOTEWORTHY The strength of correlation between output spike trains is only poorly associated with the degree of common input to the population of motor neurons. The synchronization between motor unit firing trains is necessarily caused by the (functional) common input to motor neurons, but it is not possible to infer the degree of shared common input to a pair of motor neurons on the basis of correlation measures of their output spike trains. PMID:28100652

Applying the health promotion model to development of a worksite intervention.

PubMed

Lusk, S L; Kerr, M J; Ronis, D L; Eakin, B L

1999-01-01

Consistent use of hearing protection devices (HPDs) decreases noise-induced hearing loss, however, many workers do not use them consistently. Past research has supported the need to use a conceptual framework to understand behaviors and guide intervention programs; however, few reports have specified a process to translate a conceptual model into an intervention. The strongest predictors from the Health Promotion Model were used to design a training program to increase HPD use among construction workers. Carpenters (n = 118), operating engineers (n = 109), and plumber/pipefitters (n = 129) in the Midwest were recruited to participate in the study. Written questionnaires including scales measuring the components of the Health Promotion Model were completed in classroom settings at worker trade group meetings. All items from scales predicting HPD use were reviewed to determine the basis for the content of a program to promote the use of HPDs. Three selection criteria were developed: (1) correlation with use of hearing protection (at least .20), (2) amenability to change, and (3) room for improvement (mean score not at ceiling). Linear regression and Pearson's correlation were used to assess the components of the model as predictors of HPD use. Five predictors had statistically significant regression coefficients: perceived noise exposure, self-efficacy, value of use, barriers to use, and modeling of use of hearing protection. Using items meeting the selection criteria, a 20-minute videotape with written handouts was developed as the core of an intervention. A clearly defined practice session was also incorporated in the training intervention. Determining salient factors for worker populations and specific protective equipment prior to designing an intervention is essential. These predictors provided the basis for a training program that addressed the specific needs of construction workers. Results of tests of the effectiveness of the program will be available in the near future.

Fast Electron Correlation Methods for Molecular Clusters without Basis Set Superposition Errors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamiya, Muneaki; Hirata, So; Valiev, Marat

2008-02-19

Two critical extensions to our fast, accurate, and easy-to-implement binary or ternary interaction method for weakly-interacting molecular clusters [Hirata et al. Mol. Phys. 103, 2255 (2005)] have been proposed, implemented, and applied to water hexamers, hydrogen fluoride chains and rings, and neutral and zwitterionic glycine–water clusters with an excellent result for an initial performance assessment. Our original method included up to two- or three-body Coulomb, exchange, and correlation energies exactly and higher-order Coulomb energies in the dipole–dipole approximation. In this work, the dipole moments are replaced by atom-centered point charges determined so that they reproduce the electrostatic potentials of themore » cluster subunits as closely as possible and also self-consistently with one another in the cluster environment. They have been shown to lead to dramatic improvement in the description of short-range electrostatic potentials not only of large, charge-separated subunits like zwitterionic glycine but also of small subunits. Furthermore, basis set superposition errors (BSSE) known to plague direct evaluation of weak interactions have been eliminated by com-bining the Valiron–Mayer function counterpoise (VMFC) correction with our binary or ternary interaction method in an economical fashion (quadratic scaling n2 with respect to the number of subunits n when n is small and linear scaling when n is large). A new variant of VMFC has also been proposed in which three-body and all higher-order Coulomb effects on BSSE are estimated approximately. The BSSE-corrected ternary interaction method with atom-centered point charges reproduces the VMFC-corrected results of conventional electron correlation calculations within 0.1 kcal/mol. The proposed method is significantly more accurate and also efficient than conventional correlation methods uncorrected of BSSE.« less

No Association between Personality and Candidate Gene Polymorphisms in a Wild Bird Population

PubMed Central

Durieux, Gillian; Burke, Terry; Dugdale, Hannah L.

2015-01-01

Consistency of between-individual differences in behaviour or personality is a phenomenon in populations that can have ecological consequences and evolutionary potential. One way that behaviour can evolve is to have a genetic basis. Identifying the molecular genetic basis of personality could therefore provide insight into how and why such variation is maintained, particularly in natural populations. Previously identified candidate genes for personality in birds include the dopamine receptor D4 (DRD4), and serotonin transporter (SERT). Studies of wild bird populations have shown that exploratory and bold behaviours are associated with polymorphisms in both DRD4 and SERT. Here we tested for polymorphisms in DRD4 and SERT in the Seychelles warbler (Acrocephalus sechellensis) population on Cousin Island, Seychelles, and then investigated correlations between personality and polymorphisms in these genes. We found no genetic variation in DRD4, but identified four polymorphisms in SERT that clustered into five haplotypes. There was no correlation between bold or exploratory behaviours and SERT polymorphisms/haplotypes. The null result was not due to lack of power, and indicates that there was no association between these behaviours and variation in the candidate genes tested in this population. These null findings provide important data to facilitate representative future meta-analyses on candidate personality genes. PMID:26473495

Striatal and Hippocampal Entropy and Recognition Signals in Category Learning: Simultaneous Processes Revealed by Model-Based fMRI

PubMed Central

Davis, Tyler; Love, Bradley C.; Preston, Alison R.

2012-01-01

Category learning is a complex phenomenon that engages multiple cognitive processes, many of which occur simultaneously and unfold dynamically over time. For example, as people encounter objects in the world, they simultaneously engage processes to determine their fit with current knowledge structures, gather new information about the objects, and adjust their representations to support behavior in future encounters. Many techniques that are available to understand the neural basis of category learning assume that the multiple processes that subserve it can be neatly separated between different trials of an experiment. Model-based functional magnetic resonance imaging offers a promising tool to separate multiple, simultaneously occurring processes and bring the analysis of neuroimaging data more in line with category learning’s dynamic and multifaceted nature. We use model-based imaging to explore the neural basis of recognition and entropy signals in the medial temporal lobe and striatum that are engaged while participants learn to categorize novel stimuli. Consistent with theories suggesting a role for the anterior hippocampus and ventral striatum in motivated learning in response to uncertainty, we find that activation in both regions correlates with a model-based measure of entropy. Simultaneously, separate subregions of the hippocampus and striatum exhibit activation correlated with a model-based recognition strength measure. Our results suggest that model-based analyses are exceptionally useful for extracting information about cognitive processes from neuroimaging data. Models provide a basis for identifying the multiple neural processes that contribute to behavior, and neuroimaging data can provide a powerful test bed for constraining and testing model predictions. PMID:22746951

The coordinating evaluation and spatial correlation analysis of CSGC: A case study of Henan province, China.

PubMed

Xie, Mingxia; Wang, Jiayao; Chen, Ke

2017-01-01

This study investigates the basic characteristics and proposes a concept for the complex system of geographical conditions (CSGC). By analyzing the DPSIR model and its correlation with the index system, we selected indexes for geographical conditions according to the resources, ecology, environment, economy and society parameters to build a system. This system consists of four hierarchies: index, classification, element and target levels. We evaluated the elements or indexes of the complex system using the TOPSIS method and a general model coordinating multiple complex systems. On this basis, the coordination analysis experiment of geographical conditions is applied to cities in the Henan province in China. The following conclusions were reached: ①According to the pressure, state and impact of geographical conditions, relatively consistent measures are taken around the city, but with conflicting results. ②The coordination degree of geographical conditions is small among regions showing large differences in classification index value. The degree of coordination of such regions is prone to extreme values; however, the smaller the difference the larger the coordination degree. ③The coordinated development of geographical conditions in the Henan province is at the stage of the point axis.

A foreground object features-based stereoscopic image visual comfort assessment model

NASA Astrophysics Data System (ADS)

Jin, Xin; Jiang, G.; Ying, H.; Yu, M.; Ding, S.; Peng, Z.; Shao, F.

2014-11-01

Since stereoscopic images provide observers with both realistic and discomfort viewing experience, it is necessary to investigate the determinants of visual discomfort. By considering that foreground object draws most attention when human observing stereoscopic images. This paper proposes a new foreground object based visual comfort assessment (VCA) metric. In the first place, a suitable segmentation method is applied to disparity map and then the foreground object is ascertained as the one having the biggest average disparity. In the second place, three visual features being average disparity, average width and spatial complexity of foreground object are computed from the perspective of visual attention. Nevertheless, object's width and complexity do not consistently influence the perception of visual comfort in comparison with disparity. In accordance with this psychological phenomenon, we divide the whole images into four categories on the basis of different disparity and width, and exert four different models to more precisely predict its visual comfort in the third place. Experimental results show that the proposed VCA metric outperformance other existing metrics and can achieve a high consistency between objective and subjective visual comfort scores. The Pearson Linear Correlation Coefficient (PLCC) and Spearman Rank Order Correlation Coefficient (SROCC) are over 0.84 and 0.82, respectively.

Age-related differences in the neural basis of the subjective vividness of memories: Evidence from multivoxel pattern classification

PubMed Central

Johnson, Marcia K.; Kuhl, Brice A.; Mitchell, Karen J.; Ankudowich, Elizabeth; Durbin, Kelly A.

2016-01-01

Although older adults often show reduced episodic memory accuracy, their ratings of the subjective vividness of their memories often equal or even exceed those of young adults. Such findings suggest that young and older adults may differentially access and/or weight different kinds of information in making vividness judgments. We examined this idea using multivoxel pattern classification of fMRI data to measure category representations while participants saw and remembered pictures of objects and scenes. Consistent with our hypothesis, there were age-related differences in how category representations related to the subjective sense of vividness. During remembering, older adults’ vividness ratings were more related, relative to young adults’, to category representations in prefrontal cortex. In contrast, young adults’ vividness ratings were more related, relative to older adults, to category representations in parietal cortex. In addition, category representations were more correlated among posterior regions in young than older adults, whereas correlations between PFC and posterior regions did not differ between the two groups. Together, these results are consistent with the idea that young and older adults differentially weight different types of information in assessing subjective vividness of their memories. PMID:25855004

Leaf morphology shift linked to climate change.

PubMed

Guerin, Greg R; Wen, Haixia; Lowe, Andrew J

2012-10-23

Climate change is driving adaptive shifts within species, but research on plants has been focused on phenology. Leaf morphology has demonstrated links with climate and varies within species along climate gradients. We predicted that, given within-species variation along a climate gradient, a morphological shift should have occurred over time due to climate change. We tested this prediction, taking advantage of latitudinal and altitudinal variations within the Adelaide Geosyncline region, South Australia, historical herbarium specimens (n = 255) and field sampling (n = 274). Leaf width in the study taxon, Dodonaea viscosa subsp. angustissima, was negatively correlated with latitude regionally, and leaf area was negatively correlated with altitude locally. Analysis of herbarium specimens revealed a 2 mm decrease in leaf width (total range 1-9 mm) over 127 years across the region. The results are consistent with a morphological response to contemporary climate change. We conclude that leaf width is linked to maximum temperature regionally (latitude gradient) and leaf area to minimum temperature locally (altitude gradient). These data indicate a morphological shift consistent with a direct response to climate change and could inform provenance selection for restoration with further investigation of the genetic basis and adaptive significance of observed variation.

Continuation of long-term global SO2 pollution monitoring from OMI to OMPS

NASA Astrophysics Data System (ADS)

Zhang, Yan; Li, Can; Krotkov, Nickolay A.; Joiner, Joanna; Fioletov, Vitali; McLinden, Chris

2017-04-01

Over the past 20 years, advances in satellite remote sensing of pollution-relevant species have made space-borne observations an increasingly important part of atmospheric chemistry research and air quality management. This progress has been facilitated by advanced UV-vis spectrometers, such as the Ozone Monitoring Instrument (OMI) on board the NASA Earth Observing System (EOS) Aura satellite, and continues with new instruments, such as the Ozone Mapping and Profiler Suite (OMPS) on board the NASA-NOAA Suomi National Polar-orbiting Partnership (SNPP) satellite. In this study, we demonstrate that it is possible, using our state-of-the-art principal component analysis (PCA) retrieval technique, to continue the long-term global SO2 pollution monitoring started by OMI with the current and future OMPS instruments that will fly on the NOAA Joint Polar Satellite System (JPSS) 1, 2, 3, and 4 satellites in addition to SNPP, with a very good consistency of retrievals from these instruments. Since OMI SO2 data have been primarily used for (1) providing regional context on air pollution and long-range transport on a daily basis and (2) providing information on point emission sources on an annual basis after data averaging, we focused on these two aspects in our OMI-OMPS comparisons. Four years of retrievals (2012-2015) have been compared for three regions: eastern China, Mexico, and South Africa. In general, the comparisons show relatively high correlations (r = 0. 79-0.96) of daily regional averaged SO2 mass between the two instruments and near-unity regression slopes (0.76-0.97). The annual averaged SO2 loading differences between OMI and OMPS are small (< 0.03 Dobson unit (DU) over South Africa and up to 0.1 DU over eastern China). We also found a very good correlation (r = 0. 92-0.97) in the spatial distribution of annual averaged SO2 between OMI and OMPS over the three regions during 2012-2015. The emissions from ˜ 400 SO2 sources calculated with the two instruments also show a very good correlation (r = ˜ 0.9) in each year during 2012-2015. OMPS-detected SO2 point source emissions are slightly lower than those from OMI, but OMI-OMPS differences decrease with increasing strength of source. The OMI-OMPS SO2 mass differences on a pixel by pixel (daily) basis in each region can show substantial differences. The two instruments have a spatial correlation coefficient of 0.7 or better on < ˜ 50 % of the days. It is worth noting that consistent SO2 retrievals were achieved without any explicit adjustments to OMI or OMPS radiance data and that the retrieval agreement may be further improved by introducing a more comprehensive Jacobian lookup table than is currently used.

The development of 'Quality of Life Instrument for Indian Diabetes patients (QOLID): a validation and reliability study in middle and higher income groups.

PubMed

Nagpal, Jitender; Kumar, Arvind; Kakar, Sonia; Bhartia, Abhishek

2010-05-01

To develop a reliable and valid quality of life questionnaire for Indian patients with diabetes. A draft of 75 questions was prepared on the basis of expert opinion, focus group discussions, review of existing literature and detailed semi-structured interviews of patients with diabetes with the intention of including all aspects of diabetes-specific and quality of life considered relevant by patients and care providers to enable constrict validity. A Stage 2 questionnaire was then prepared with 13 domains and 54 items (questions) after expert panel review for obvious irrelevance and duplication of issues. It was administered to 150 participants visiting a diabetes center at New Delhi. Factor analysis was done using principal component method with varimax rotation. Reliability analysis was done by calculating Cronbach's Alpha. For evaluating concordant validity the questionnaire was co-administered with DQL-CTQ to 30 participants. The discriminant validity of the questionnaire was tested using 't' test for metabolic control, co-morbidities, insulin use and gender. Using principal component method 8 domains were identified on the basis of an apriori hypothesis and the scree plot. These 8 domains explained 49.9% of the total variation. 34 items (questions) were selected to represent these domains on the basis of extraction communality, factor loading, inter-item and item-total correlations. The final questionnaire has an Overall Cronbach's Alpha value of 0.894 (subscale- 0.55 to 0.85) showing high internal consistency. The questionnaire showed good concordance (product moment correlation 0.724; p = 0.001; subscale correlation - 0.457 to 0.779) with the DQL-CTQ. The overall standardized questionnaire score showed good responsiveness to metabolic control and co-morbidities establishing discriminant validity. The final version of questionnaire with 8 domains and 34 items is a reliable and valid tool for assessment of quality of life of Indian patients with diabetes.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

PubMed

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

NASA Astrophysics Data System (ADS)

Datta, Dipayan; Kossmann, Simone; Neese, Frank

2016-09-01

The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the threshold for the natural orbital occupation number cutoff by an order of magnitude compared to the DLPNO-CCSD energy calculations.

All-digital GPS receiver mechanization

NASA Astrophysics Data System (ADS)

Ould, P. C.; van Wechel, R. J.

The paper describes the all-digital baseband correlation processing of GPS signals, which is characterized by (1) a potential for improved antijamming performance, (2) fast acquisition by a digital matched filter, (3) reduction of adjustment, (4) increased system reliability, and (5) provision of a basis for the realization of a high degree of VLSI potential for the development of small economical GPS sets. The basic technical approach consists of a broadband fix-tuned RF converter followed by a digitizer; digital-matched-filter acquisition section; phase- and delay-lock tracking via baseband digital correlation; software acquisition logic and loop filter implementation; and all-digital implementation of the feedback numerical controlled oscillators and code generator. Broadband in-phase and quadrature tracking is performed by an arctangent angle detector followed by a phase-unwrapping algorithm that eliminates false locks induced by sampling and data bit transitions, and yields a wide pull-in frequency range approaching one-fourth of the loop iteration frequency.

Running key mapping in a quantum stream cipher by the Yuen 2000 protocol

NASA Astrophysics Data System (ADS)

Shimizu, Tetsuya; Hirota, Osamu; Nagasako, Yuki

2008-03-01

A quantum stream cipher by Yuen 2000 protocol (so-called Y00 protocol or αη scheme) consisting of linear feedback shift register of short key is very attractive in implementing secure 40 Gbits/s optical data transmission, which is expected as a next-generation network. However, a basic model of the Y00 protocol with a very short key needs a careful design against fast correlation attacks as pointed out by Donnet This Brief Report clarifies an effectiveness of irregular mapping between running key and physical signals in the driver for selection of M -ary basis in the transmitter, and gives a design method. Consequently, quantum stream cipher by the Y00 protocol with our mapping has immunity against the proposed fast correlation attacks on a basic model of the Y00 protocol even if the key is very short.

Theoretical study of transition-metal ions bound to benzene

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.

1992-01-01

Theoretical binding energies are reported for all first-row and selected second-row transition metal ions (M+) bound to benzene. The calculations employ basis sets of at least double-zeta plus polarization quality and account for electron correlation using the modified coupled-pair functional method. While the bending is predominantly electrostatic, the binding energies are significantly increased by electron correlation, because the donation from the metal d orbitals to the benzene pi* orbitals is not well described at the self-consistent-field level. The uncertainties in the computed binding energies are estimated to be about 5 kcal/mol. Although the calculated and experimental binding energies generally agree to within their combined uncertainties, it is likely that the true binding energies lie in the lower portion of the experimental range. This is supported by the very good agreement between the theoretical and recent experimental binding energies for AgC6H6(+).

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol

NASA Astrophysics Data System (ADS)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2014-12-01

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results.

An ab initio benchmark study of the H + CO --> HCO reaction

NASA Technical Reports Server (NTRS)

Woon, D. E.

1996-01-01

The H + CO --> HCO reaction has been characterized with correlation consistent basis sets at five levels of theory in order to benchmark the sensitivities of the barrier height and reaction ergicity to the one-electron and n-electron expansions of the electronic wave function. Single and multireference methods are compared and contrasted. The coupled cluster method RCCSD(T) was found to be in very good agreement with Davidson-corrected internally-contracted multireference configuration interaction (MRCI+Q). Second-order Moller-Plesset perturbation theory (MP2) was also employed. The estimated complete basis set (CBS) limits for the barrier height (in kcal/mol) for the five methods, including harmonic zero-point energy corrections, are MP2, 4.66; RCCSD, 4.78; RCCSD(T), 4.15; MRCI, 5.10; and MRCI+Q, 4.07. Similarly, the estimated CBS limits for the ergicity of the reaction are: MP2, -17.99; RCCSD, -13.34; RCCSD(T), -13.79; MRCI, -11.46; and MRCI+Q, -13.70. Additional basis set explorations for the RCCSD(T) method demonstrate that aug-cc-pVTZ sets, even with some functions removed, are sufficient to reproduce the CBS limits to within 0.1-0.3 kcal/mol.

Response Properties of Neighboring Neurons in the Auditory Midbrain for Pure-Tone Stimulation: A Tetrode Study

PubMed Central

Seshagiri, Chandran V.; Delgutte, Bertrand

2007-01-01

The complex anatomical structure of the central nucleus of the inferior colliculus (ICC), the principal auditory nucleus in the midbrain, may provide the basis for functional organization of auditory information. To investigate this organization, we used tetrodes to record from neighboring neurons in the ICC of anesthetized cats and studied the similarity and difference among the responses of these neurons to pure-tone stimuli using widely used physiological characterizations. Consistent with the tonotopic arrangement of neurons in the ICC and reports of a threshold map, we found a high degree of correlation in the best frequencies (BFs) of neighboring neurons, which were mostly <3 kHz in our sample, and the pure-tone thresholds among neighboring neurons. However, width of frequency tuning, shapes of the frequency response areas, and temporal discharge patterns showed little or no correlation among neighboring neurons. Because the BF and threshold are measured at levels near the threshold and the characteristic frequency (CF), neighboring neurons may receive similar primary inputs tuned to their CF; however, at higher levels, additional inputs from other frequency channels may be recruited, introducing greater variability in the responses. There was also no correlation among neighboring neurons' sensitivity to interaural time differences (ITD) measured with binaural beats. However, the characteristic phases (CPs) of neighboring neurons revealed a significant correlation. Because the CP is related to the neural mechanisms generating the ITD sensitivity, this result is consistent with segregation of inputs to the ICC from the lateral and medial superior olives. PMID:17671101

Response properties of neighboring neurons in the auditory midbrain for pure-tone stimulation: a tetrode study.

PubMed

Seshagiri, Chandran V; Delgutte, Bertrand

2007-10-01

The complex anatomical structure of the central nucleus of the inferior colliculus (ICC), the principal auditory nucleus in the midbrain, may provide the basis for functional organization of auditory information. To investigate this organization, we used tetrodes to record from neighboring neurons in the ICC of anesthetized cats and studied the similarity and difference among the responses of these neurons to pure-tone stimuli using widely used physiological characterizations. Consistent with the tonotopic arrangement of neurons in the ICC and reports of a threshold map, we found a high degree of correlation in the best frequencies (BFs) of neighboring neurons, which were mostly <3 kHz in our sample, and the pure-tone thresholds among neighboring neurons. However, width of frequency tuning, shapes of the frequency response areas, and temporal discharge patterns showed little or no correlation among neighboring neurons. Because the BF and threshold are measured at levels near the threshold and the characteristic frequency (CF), neighboring neurons may receive similar primary inputs tuned to their CF; however, at higher levels, additional inputs from other frequency channels may be recruited, introducing greater variability in the responses. There was also no correlation among neighboring neurons' sensitivity to interaural time differences (ITD) measured with binaural beats. However, the characteristic phases (CPs) of neighboring neurons revealed a significant correlation. Because the CP is related to the neural mechanisms generating the ITD sensitivity, this result is consistent with segregation of inputs to the ICC from the lateral and medial superior olives.

Analysis of the thermal comfort model in an environment of metal mechanical branch.

PubMed

Pinto, N M; Xavier, A A P; do Amaral, Regiane T

2012-01-01

This study aims to identify the correlation between the Predicted Mean Vote (PMV) with the thermal sensation (S) of 55 employees, establishing a linear multiple regression equation. The measurement of environmental variables followed established standards. The survey was conducted in a metal industry located in Ponta Grossa of the State of Parana in Brazil. It was applied the physical model of thermal comfort to the environmental variables and also to the subjective data on the thermal sensations of employees. The survey was conducted from May to November, 2010, with 48 measurements. This study will serve as the basis for a dissertation consisting of 72 measurements.

Positron annihilation in the high-Tc superconductors

NASA Astrophysics Data System (ADS)

Chakraborty, Bulbul

1989-01-01

A model for positron annihilation in the high-Tc oxides is constructed based on the strongly correlated nature of the electrons in these systems. It is shown that the change in positron lifetime as a function of temperature in superconducting, nearly defect-free YBa2Cu3O7 and La1.85Sr0.15CuO4 can be understood on the basis of this model assuming that real hole-pair formation takes place in the superfluid state. The observed positron-lifetime changes in YBa2Cu3O7-x as a function of x is also found to be consistent with this model.

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

PubMed

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer.

PubMed

Tiwari, Vivek; Jonas, David M

2018-02-28

Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a purely electronic excitonic coupling model. Energy transfer can leave excess energy behind as vibration on the electronic ground state of the donor, allowing vibrational relaxation on the donor's ground electronic state to make energy transfer permanent by removing excess energy from the excited electronic state of the dimer.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer

NASA Astrophysics Data System (ADS)

Tiwari, Vivek; Jonas, David M.

2018-02-01

Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a purely electronic excitonic coupling model. Energy transfer can leave excess energy behind as vibration on the electronic ground state of the donor, allowing vibrational relaxation on the donor's ground electronic state to make energy transfer permanent by removing excess energy from the excited electronic state of the dimer.

Proton affinity and enthalpy of formation of formaldehyde

NASA Astrophysics Data System (ADS)

Czakó, Gábor; Nagy, Balázs; Tasi, Gyula; Somogyi, Árpád; Šimunek, Ján; Noga, Jozef; Braams, Bastiaan J.; Bowman, Joel M.; Császár; , Attila G.

The proton affinity and the enthalpy of formation of the prototypical carbonyl, formaldehyde, have been determined by the first-principles composite focal-point analysis (FPA) approach. The electronic structure computations employed the all-electron coupled-cluster method with up to single, double, triple, quadruple, and even pentuple excitations. In these computations the aug-cc-p(C)VXZ [X = 2(D), 3(T), 4(Q), 5, and 6] correlation-consistent Gaussian basis sets for C and O were used in conjunction with the corresponding aug-cc-pVXZ (X = 2-6) sets for H. The basis set limit values have been confirmed via explicitly correlated computations. Our FPA study supersedes previous computational work for the proton affinity and to some extent the enthalpy of formation of formaldehyde by accounting for (a) electron correlation beyond the "gold standard" CCSD(T) level; (b) the non-additivity of core electron correlation effects; (c) scalar relativity; (d) diagonal Born-Oppenheimer corrections computed at a correlated level; (e) anharmonicity of zero-point vibrational energies, based on global potential energy surfaces and variational vibrational computations; and (f) thermal corrections to enthalpies by direct summation over rovibrational energy levels. Our final proton affinities at 298.15 (0.0) K are ΔpaHo (H2CO) = 711.02 (704.98) ± 0.39 kJ mol-1. Our final enthalpies of formation at 298.15 (0.0) K are ΔfHo (H2CO) = -109.23 (-105.42) ± 0.33 kJ mol-1. The latter values are based on the enthalpy of the H2 + CO → H2CO reaction but supported by two further reaction schemes, H2O + C → H2CO and 2H + C + O → H2CO. These values, especially ΔpaHo (H2CO), have better accuracy and considerably lower uncertainty than the best previous recommendations and thus should be employed in future studies.

Glutaric aciduria type 1: neuroimaging features with clinical correlation.

PubMed

Mohammad, Shaimaa Abdelsattar; Abdelkhalek, Heba Salah; Ahmed, Khaled A; Zaki, Osama K

2015-10-01

Glutaric aciduria type 1 is a rare neurometabolic disease with high morbidity. To describe the MR imaging abnormalities in glutaric aciduria type 1 and to identify any association between the clinical and imaging features. MRI scans of 29 children (mean age: 16.9 months) with confirmed diagnosis of glutaric aciduria type 1 were retrospectively reviewed. Gray matter and white matter scores were calculated based on a previously published pattern-recognition approach of assessing leukoencephalopathies. Hippocampal formation and opercular topography were assessed in relation to the known embryological basis. MRI scores were correlated with morbidity score. The most consistent MRI abnormality was widened operculum with dilatation of the subarachnoid spaces surrounding underdeveloped frontotemporal lobes. Incomplete hippocampal inversion was also seen. The globus pallidus was the most frequently involved gray matter structure (86%). In addition to the central tegmental tract, white matter abnormalities preferentially involved the central and periventricular regions. The morbidity score correlated with the gray matter abnormality score (P = 0.004). Patients with dystonia had higher gray matter and morbidity scores. Morbidity is significantly correlated with abnormality of gray matter, rather than white matter, whether secondary to acute encephalopathic crisis or insidious onset disease.

Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths.

PubMed

Beerepoot, Maarten T P; Alam, Md Mehboob; Bednarska, Joanna; Bartkowiak, Wojciech; Ruud, Kenneth; Zaleśny, Robert

2018-06-15

The present work investigates the performance of exchange-correlation functionals in the prediction of two-photon absorption (2PA) strengths. For this purpose, we considered six common functionals used for studying 2PA processes and tested these on six organoboron chelates. The set consisted of two semilocal (PBE and BLYP), two hybrid (B3LYP and PBE0), and two range-separated (LC-BLYP and CAM-B3LYP) functionals. The RI-CC2 method was chosen as a reference level and was found to give results consistent with the experimental data that are available for three of the molecules considered. Of the six exchange-correlation functionals studied, only the range-separated functionals predict an ordering of the 2PA strengths that is consistent with experimental and RI-CC2 results. Even though the range-separated functionals predict correct relative trends, the absolute values for the 2PA strengths are underestimated by a factor of 2-6 for the molecules considered. An in-depth analysis, on the basis of the derived generalized few-state model expression for the 2PA strength for a coupled-cluster wave function, reveals that the problem with these functionals can be linked to underestimated excited-state dipole moments and, to a lesser extent, overestimated excitation energies. The semilocal and hybrid functionals exhibit less predictable errors and a variation in the 2PA strengths in disagreement with the reference results. The semilocal and hybrid functionals show smaller average errors than the range-separated functionals, but our analysis reveals that this is due to fortuitous error cancellation between excitation energies and the transition dipole moments. Our results constitute a warning against using currently available exchange-correlation functionals in the prediction of 2PA strengths and highlight the need for functionals that correctly describe the electron density of excited electronic states.

Modeling Age Differences in Infant Category Learning

ERIC Educational Resources Information Center

Shultz, Thomas R.; Cohen, Leslie B.

2004-01-01

We used an encoder version of cascade correlation to simulate Younger and Cohen's (1983, 1986) finding that 10-month-olds recover attention on the basis of correlations among stimulus features, but 4- and 7-month-olds recover attention on the basis of stimulus features. We captured these effects by varying the score threshold parameter in cascade…

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varandas, A. J. C., E-mail: varandas@uc.pt; Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória; Pansini, F. N. N.

2014-12-14

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassignment of the basis hierarchical numbers and use of the unified singlet- and triplet-pair extrapolation scheme is applied to a test set of 106 systems, some with up to 48 electrons. The approach is utilized to obtain extrapolated correlation energies from raw values calculated with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles excitations method, some of the latter also with the perturbative triples corrections. The calculated correlation energies have also been used to predict atomization energies within an additive scheme.more » Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably justifies that there is no strong reason to exclude double-zeta energies in extrapolations, especially if the basis is calibrated to comply with the theoretical model.« less

Mutagenic activity and metabolites in the urine of workers exposed to trinitrotoluene (TNT).

PubMed Central

Ahlborg, G; Einistö, P; Sorsa, M

1988-01-01

Urine samples taken after work and after a free weekend from 50 workers employed in various activities in a chemical plant manufacturing explosives were analysed. On the basis of hygienic surveys, the subjects were divided into three categories of exposure to trinitrotoluene (TNT). The urine analyses consisted of gas chromatographic identification of TNT and its two metabolites, 4-ADNT and 2-ADNT, and a determination of the mutagenic activity. Two frame shift detector strains of Salmonella typhimurium were used, TA 98 and TA 98 NR, the latter being deficient in endogenous nitroreductase activity. On the basis of previous results on TNT mutagenicity, no exogeneous metabolic system was used to test the urine concentrates. Both tester strains showed that the mean urinary mutagenic activity was higher in the after work samples than in post weekend samples from the same subjects, showing that bacterial nitroreductase activity was not significantly responsible for the mutagenicity, although the response was higher with strain TA 98 than with TA 98 NR. The interindividual variation in urine mutagenicity was high, however, and the difference between the two sampling times was statistically significant (p less than 0.05) only for the high exposed group (workers in trotyl foundry and sieve house). Correlation between urinary mutagenicity and concentration of TNT in urine was poor; correlation was significant only with the urinary concentration of 4-ADNT. The correlation between urinary TNT and both metabolites was good (p less than 0.001). These results suggest that analysis of 4-ADNT in urine would be a sufficient biological measure for controlling exposure to TNT. PMID:3378017

Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2

NASA Astrophysics Data System (ADS)

Liu, Jing-Min; Zhai, Yu; Li, Hui

2017-07-01

An effective six-dimensional ab initio potential energy surface (PES) for H2-OCS which explicitly includes the intramolecular stretch normal modes of carbonyl sulfide (OCS) is presented. The electronic structure computations are carried out using the explicitly correlated coupled cluster [CCSD(T)-F12] method with the augmented correlation-consistent aug-cc-pVTZ basis set, and the accuracy is critically tested by performing a series of benchmark calculations. Analytic four-dimensional PESs are obtained by least-squares fitting vibrationally averaged interaction energies to the Morse/long-range potential model. These fits to 13 485 points have a root-mean-square deviation (RMSD) of 0.16 cm-1. The combined radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm were employed to evaluate the rovibrational energy levels for five isotopic species of the OCS-hydrogen complexes. The predicted transition frequencies and intensities based on the resulting vibrationally averaged PESs are in good agreement with the available experimental values, whose RMSDs are smaller than 0.004 cm-1 for five different species of OCS-hydrogen complexes. The calculated infrared band origin shifts for all five species of OCS-hydrogen complexes are only 0.03 cm-1 smaller than the corresponding experimental values. These validate the high quality of our PESs which can be used for modeling OCS doped in hydrogen clusters to further study quantum solution and microscopic superfluidity. In addition, the analytic coordinate transformation functions between isotopologues are also derived due to the center of mass shifting of different isotope substitutes.

Accurate energetics of small molecules containing third-row atoms Ga-Kr: A comparison of advanced ab initio and density functional theory

NASA Astrophysics Data System (ADS)

Yockel, Scott; Mintz, Benjamin; Wilson, Angela K.

2004-07-01

Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard and augmented correlation consistent polarized valence basis sets [cc-pVnZ and aug-cc-pVnZ, where n=D(2), T(3), Q(4), and 5] to investigate the energetic and structural properties of small molecules containing third-row (Ga-Kr) atoms. These molecules were taken from the Gaussian-2 (G2) extended test set for third-row atoms. Several different schemes were used to extrapolate the calculated energies to the complete basis set (CBS) limit for CCSD(T) and the Kohn-Sham (KS) limit for B3LYP. Zero point energy and spin orbital corrections were included in the results. Overall, CCSD(T) atomization energies, ionization energies, proton affinities, and electron affinities are in good agreement with experiment, within 1.1 kcal/mol when the CBS limit has been determined using a series of two basis sets of at least triple zeta quality. For B3LYP, the overall mean absolute deviation from experiment for the three properties and the series of molecules is more significant at the KS limit, within 2.3 and 2.6 kcal/mol for the cc-pVnZ and aug-cc-pVnZ basis set series, respectively.

Investigating a physical basis for spectroscopic estimates of leaf nitrogen concentration

USGS Publications Warehouse

Kokaly, R.F.

2001-01-01

The reflectance spectra of dried and ground plant foliage are examined for changes directly due to increasing nitrogen concentration. A broadening of the 2.1-??m absorption feature is observed as nitrogen concentration increases. The broadening is shown to arise from two absorptions at 2.054 ??m and 2.172 ??m. The wavelength positions of these absorptions coincide with the absorption characteristics of the nitrogen-containing amide bonds in proteins. The observed presence of these absorption features in the reflectance spectra of dried foliage is suggested to form a physical basis for high correlations established by stepwise multiple linear regression techniques between the reflectance of dry plant samples and their nitrogen concentration. The consistent change in the 2.1-??m absorption feature as nitrogen increases and the offset position of protein absorptions compared to those of other plant components together indicate that a generally applicable algorithm may be developed for spectroscopic estimates of nitrogen concentration from the reflectance spectra of dried plant foliage samples. ?? 2001 Published by Elsevier Science Ireland Ltd.

High-level ab initio enthalpies of formation of 2,5-dimethylfuran, 2-methylfuran, and furan.

PubMed

Feller, David; Simmie, John M

2012-11-29

A high-level ab initio thermochemical technique, known as the Feller-Petersen-Dixon method, is used to calculate the total atomization energies and hence the enthalpies of formation of 2,5-dimethylfuran, 2-methylfuran, and furan itself as a means of rationalizing significant discrepancies in the literature. In order to avoid extremely large standard coupled cluster theory calculations, the explicitly correlated CCSD(T)-F12b variation was used with basis sets up to cc-pVQZ-F12. After extrapolating to the complete basis set limit and applying corrections for core/valence, scalar relativistic, and higher order effects, the final Δ(f)H° (298.15 K) values, with the available experimental values in parentheses are furan -34.8 ± 3 (-34.7 ± 0.8), 2-methylfuran -80.3 ± 5 (-76.4 ± 1.2), and 2,5-dimethylfuran -124.6 ± 6 (-128.1 ± 1.1) kJ mol(-1). The theoretical results exhibit a compelling internal consistency.

Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. Part I: Accurate Thermochemistry and Barrier Heights

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alecu, I. M.; Truhlar, D. G.

2011-04-07

The reactions of CH 3OH with the HO 2 and CH 3 radicals are important in the combustion of methanol and are prototypes for reactions of heavier alcohols in biofuels. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) theory extrapolated to the complete basis set limit using correlation-consistent basis sets, both augmented and unaugmented, and further refined by including a fully coupled treatment of the connected triple excitations, a second-order perturbative treatment of quadruple excitations (by CCSDT(2) Q), core–valence corrections, and scalar relativistic effects. It is shown that the M08-HX and M08-SO hybrid meta-GGAmore » density functionals can achieve sub-kcal mol -1 agreement with the high-level ab initio results, identifying these functionals as important potential candidates for direct dynamics studies on the rates of these and homologous reaction systems.« less

Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.

PubMed

Ionescu, Crina-Maria; Geidl, Stanislav; Svobodová Vařeková, Radka; Koča, Jaroslav

2013-10-28

We focused on the parametrization and evaluation of empirical models for fast and accurate calculation of conformationally dependent atomic charges in proteins. The models were based on the electronegativity equalization method (EEM), and the parametrization procedure was tailored to proteins. We used large protein fragments as reference structures and fitted the EEM model parameters using atomic charges computed by three population analyses (Mulliken, Natural, iterative Hirshfeld), at the Hartree-Fock level with two basis sets (6-31G*, 6-31G**) and in two environments (gas phase, implicit solvation). We parametrized and successfully validated 24 EEM models. When tested on insulin and ubiquitin, all models reproduced quantum mechanics level charges well and were consistent with respect to population analysis and basis set. Specifically, the models showed on average a correlation of 0.961, RMSD 0.097 e, and average absolute error per atom 0.072 e. The EEM models can be used with the freely available EEM implementation EEM_SOLVER.

Structural Asymmetry of Dorsolateral Prefrontal Cortex Correlates with Depressive Symptoms: Evidence from Healthy Individuals and Patients with Major Depressive Disorder.

PubMed

Liu, Wei; Mao, Yu; Wei, Dongtao; Yang, Junyi; Du, Xue; Xie, Peng; Qiu, Jiang

2016-06-01

In this study, we investigated the role of structural asymmetry of the dorsolateral prefrontal cortex (DLPFC) in the continuum of depression from healthy individuals to patients. Structural magnetic resonance imaging was performed in 70 patients with major depressive disorder (MDD), 49 matched controls, and 349 healthy university students to calculate structural asymmetry indexes of the DLPFC. First-episode, treatment-naive MDD patients showed a relatively lower asymmetry index than healthy controls, and their asymmetry index was negatively correlated with the depressive symptoms. This abnormality was normalized by antidepressants in medicated MDD patients. Furthermore, the asymmetry index was negatively correlated with the depressive symptoms in university students; this was replicated at two time points in a subgroup of students, suggesting good test-retest reliability. Our findings are consistent with previous studies that support the imbalance hypothesis of MDD and suggest a potential structural basis underlying the functional asymmetry of the DLPFC in depression. In future, the structural index of the DLPFC may become a potential biomarker to evaluate individuals' risk for the onset of MDD.

Rate of coal hydroliquefaction: correlation to coal structure. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baldwin, R.M.; Voorhees, K.J.; Durfee, S.L.

This report summarizes the research carried out on DOE grant No. FG22-83PC60784. The work was divided into two phases. The first phase consisted of a series of coal liquefaction rate measurements on seven different coals from the Exxon sample bank, followed by correlation with parent coal properties. The second phase involved characterization of the coals by pyrolysis/mass spectrometry and subsequent correlations of the Py/MS patterns with various liquefaction reactivity parameters. The hydroliquefaction reactivities for a suite of 7 bituminous and subbituminous coals were determined on a kinetic basis. These reactivities were correlated fairly successfully with the following parent coal properties:more » volatile matter, H/C and O/C ratios, vitrinite reflectance, and calorific value. The total surface areas of the coals were experimentally determined. Reactivity was shown to be independent of surface area. Following completion of the batch reactor experiments, the seven coals investigated were analyzed by pyrolysis/mass spectrometry. The pyrolysis spectra were then submitted to factor analysis in order to extract significant features of the coal for use in correlational efforts. These factors were then related to a variety of liquefaction reactivity definitions, including both rate and extent of liquefaction to solvent solubility classifications (oils, asphaltenes, preasphaltenes, etc.). In general, extent of reaction was found to correlate best with the Py/MS data. 37 refs., 25 figs., 11 tabs.« less

The electron affinity of Al13H cluster: high level ab initio study

NASA Astrophysics Data System (ADS)

Moc, Jerzy

2014-11-01

Al13H clusters have been considered candidates for cluster assembled materials. Here we have carried out benchmark calculations for the Al13H cluster, both neutral and anionic, with the aim of verifying the nature of stationary points on the potential energy surface, studying dynamics of H atom and determining an adiabatic electron affinity. A range of correlated methods applied include second-order perturbation theory (MP2), spin-component-scaled MP2, coupled electron pair (CEPA) and coupled cluster singles and doubles with perturbative triple corrections (CCSD(T)). These methods are used in combination with the correlation consistent basis sets through aug-cc-pVTZ including extrapolation to the complete basis set (CBS) limit. Performance of several different flavours of density functional theory (DFT) such as generalised gradient approximation (GGA), hybrid GGA, meta-GGA and hybrid-meta-GGA is assessed with respect to the ab initio correlated reference data. The harmonic force constant analysis is systematically performed with the MP2 and DFT methods. The MP2 results show that for neutral Al13H only the hollow structure is a potential energy minimum, with the bridged structure being a transition state for the H shift from the hollow site to the adjacent hollow site. The CCSD(T)/aug-cc-pVTZ (CCSD(T)/CBS) estimate of the energy barrier to this H shift is 2.6 (2.9) kcal/mol, implying that the H atom movement over the Al13H cluster surface is facile. By contrast, the DFT force constant analysis results suggest additional terminal and bridged minima structures. For the anion Al13H-, exhibiting 'stiffer' potential energy surface compared to the neutral, the existence of the hollow and terminal isomers is consistent with the earlier photoelectron spectroscopy assignment. The adiabatic electron affinity of Al13H is determined to be 2.00 and 1.95 eV (the latter including the ΔZPE correction) based on the CCSD(T) energies extrapolated to the CBS limit, whereas the respective CCSD(T)/CBS thermodynamic EA values are 2.79 and 2.80 eV.

A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

[The Expression of Pokemon in Endometrial Carcinoma Tissue and the Correlation with Mutant p53].

PubMed

Yi, Tian-jin; Wang, Ping

2016-05-01

To detect the expression of Pokemon in endometrial carcinoma (EC), to provide preliminary theoretical basis for clarifying pathogenesis and searching for effective targets. Ninety-eight cases of endometrial tissue paraffin specimens form July 2012 to July 2014 in West China Second University Hospital, Sichuan University, were collected, including: EC group, consisting of adenocarcinoma 23 cases, adenosquamous 12 cases, serous 3 cases, mucinous 11 cases and clear cell 9 cases, and control group, consisting of atypical hyperplasia endometrium 20 cases and normal endometrium 20 cases (secretory 10 cases, hyperplasia 10 cases). Immunohistochemistry was used to detect the expression of Pokemonin each section, analyzing the correlation of Pokemon expression with clinicopathologic characteristics and p53 expression. The positive rate of Pokemon in normal endometrium was 25% (5/20), significantly lower than that in atypical hyperplasia endometrium (60.0%, 12/20) and EC (93.1%, 54/58) (P < 0.05); the rate in type II was 97. 12% (34/35), significantly higher than that in type I (86.96%, 20/23) (P = 0.018). The positive rate of Pokemon in III-IV stage, type II and Ki-67 ≥ 50 EC tissue was much higher (P = 0.012, 0.023, 0.029). In type II EC tissue, the correlation index between Pokemon and p53 is 0.669 (P = 0.000). The over expression of Pokemon upregulates the expression of mutant p53, which may be one of the carcinogenesis modes in type II EC.

Hartree-Fock theory of the inhomogeneous electron gas at a jellium metal surface: Rigorous upper bounds to the surface energy and accurate work functions

NASA Astrophysics Data System (ADS)

Sahni, V.; Ma, C. Q.

1980-12-01

The inhomogeneous electron gas at a jellium metal surface is studied in the Hartree-Fock approximation by Kohn-Sham density functional theory. Rigorous upper bounds to the surface energy are derived by application of the Rayleigh-Ritz variational principle for the energy, the surface kinetic, electrostatic, and nonlocal exchange energy functionals being determined exactly for the accurate linear-potential model electronic wave functions. The densities obtained by the energy minimization constraint are then employed to determine work-function results via the variationally accurate "displaced-profile change-in-self-consistent-field" expression. The theoretical basis of this non-self-consistent procedure and its demonstrated accuracy for the fully correlated system (as treated within the local-density approximation for exchange and correlation) leads us to conclude these results for the surface energies and work functions to be essentially exact. Work-function values are also determined by the Koopmans'-theorem expression, both for these densities as well as for those obtained by satisfaction of the constraint set on the electrostatic potential by the Budd-Vannimenus theorem. The use of the Hartree-Fock results in the accurate estimation of correlation-effect contributions to these surface properties of the nonuniform electron gas is also indicated. In addition, the original work and approximations made by Bardeen in this attempt at a solution of the Hartree-Fock problem are briefly reviewed in order to contrast with the present work.

Ab initio studies of the Rg–NO{sup +}(X{sup 1}Σ{sup +}) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orek, Cahit; Bulut, Niyazi, E-mail: jklos@umd.edu, E-mail: francois.lique@univ-lehavre.fr, E-mail: bulut-niyazi@yahoo.com; Kłos, Jacek, E-mail: jklos@umd.edu, E-mail: francois.lique@univ-lehavre.fr, E-mail: bulut-niyazi@yahoo.com

2016-05-28

We used the explicitly correlated variant of the coupled clusters method with single, double, and noniterative triple excitations [CCSD(T)-F12] to compute two-dimensional potential energy surfaces of van der Waals complexes formed by rare gas atoms (Rg) and NO{sup +}(X{sup 1}Σ{sup +}) cations. We used the correlation-consistent, triple-zeta (cc-pVTZ-F12) atomic basis sets, and for Kr and Xe rare gases, we employed corresponding pseudopotential cc-pVTZ-PP-F12 atomic basis sets. These basis sets were additionally augmented with mid-bond functions. The complexes are all of skewed T-shape type with Rg atom being closer to the N-side. Using analytical representation of the potentials, we have estimatedmore » zero-point energy corrected dissociation energies from anharmonic calculations with BOUND program and also from the harmonic approximation. The binding energies increase with the polarization of the Rg atom in series from He to Xe and are 196 cm{sup −1}, 360 cm{sup −1}, 1024 cm{sup −1}, 1434 cm{sup −1}, and 2141 cm{sup −1}, respectively. Their corresponding dissociation energies are 132 cm{sup −1}, 300 cm{sup −1}, 927 cm{sup −1}, 1320 cm{sup −1}, and 1994 cm{sup −1} for the complexes with He to Xe, respectively. We find good agreement with previous theoretical and experimental results. The harmonic vibrational frequencies were calculated for the bending and stretching modes of the Rg–NO{sup +} complexes.« less

Whole-coal versus ash basis in coal geochemistry: a mathematical approach to consistent interpretations

USGS Publications Warehouse

Geboy, Nicholas J.; Engle, Mark A.; Hower, James C.

2013-01-01

Several standard methods require coal to be ashed prior to geochemical analysis. Researchers, however, are commonly interested in the compositional nature of the whole-coal, not its ash. Coal geochemical data for any given sample can, therefore, be reported in the ash basis on which it is analyzed or the whole-coal basis to which the ash basis data are back calculated. Basic univariate (mean, variance, distribution, etc.) and bivariate (correlation coefficients, etc.) measures of the same suite of samples can be very different depending which reporting basis the researcher uses. These differences are not real, but an artifact resulting from the compositional nature of most geochemical data. The technical term for this artifact is subcompositional incoherence. Since compositional data are forced to a constant sum, such as 100% or 1,000,000 ppm, they possess curvilinear properties which make the Euclidean principles on which most statistical tests rely inappropriate, leading to erroneous results. Applying the isometric logratio (ilr) transformation to compositional data allows them to be represented in Euclidean space and evaluated using traditional tests without fear of producing mathematically inconsistent results. When applied to coal geochemical data, the issues related to differences between the two reporting bases are resolved as demonstrated in this paper using major oxide and trace metal data from the Pennsylvanian-age Pond Creek coal of eastern Kentucky, USA. Following ilr transformation, univariate statistics, such as mean and variance, still differ between the ash basis and whole-coal basis, but in predictable and calculated manners. Further, the stability between two different components, a bivariate measure, is identical, regardless of the reporting basis. The application of ilr transformations addresses both the erroneous results of Euclidean-based measurements on compositional data as well as the inconsistencies observed on coal geochemical data reported on different bases.

Thermodynamic properties of arsenic compounds and the heat of formation of the As atom from high level electronic structure calculations.

PubMed

Feller, David; Vasiliu, Monica; Grant, Daniel J; Dixon, David A

2011-12-29

Structures, vibrational frequencies, atomization energies at 0 K, and heats of formation at 0 and 298 K are predicted for the compounds As(2), AsH, AsH(2), AsH(3), AsF, AsF(2), and AsF(3) from frozen core coupled cluster theory calculations performed with large correlation consistent basis sets, up through augmented sextuple zeta quality. The coupled cluster calculations involved up through quadruple excitations. For As(2) and the hydrides, it was also possible to examine the impact of full configuration interaction on some of the properties. In addition, adjustments were incorporated to account for extrapolation to the frozen core complete basis set limit, core/valence correlation, scalar relativistic effects, the diagonal Born-Oppenheimer correction, and atomic spin orbit corrections. Based on our best theoretical D(0)(As(2)) and the experimental heat of formation of As(2), we propose a revised 0 K arsenic atomic heat of formation of 68.86 ± 0.8 kcal/mol. While generally good agreement was found between theory and experiment, the heat of formation of AsF(3) was an exception. Our best estimate is more than 7 kcal/mol more negative than the single available experimental value, which argues for a re-examination of that measurement. © 2011 American Chemical Society

Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations.

PubMed

Dobes, Petr; Otyepka, Michal; Strnad, Miroslav; Hobza, Pavel

2006-05-24

The interaction between roscovitine and cyclin-dependent kinase 2 (cdk2) was investigated by performing correlated ab initio quantum-chemical calculations. The whole protein was fragmented into smaller systems consisting of one or a few amino acids, and the interaction energies of these fragments with roscovitine were determined by using the MP2 method with the extended aug-cc-pVDZ basis set. For selected complexes, the complete basis set limit MP2 interaction energies, as well as the coupled-cluster corrections with inclusion of single, double and noninteractive triples contributions [CCSD(T)], were also evaluated. The energies of interaction between roscovitine and small fragments and between roscovitine and substantial sections of protein (722 atoms) were also computed by using density-functional tight-binding methods covering dispersion energy (DFTB-D) and the Cornell empirical potential. Total stabilisation energy originates predominantly from dispersion energy and methods that do not account for the dispersion energy cannot, therefore, be recommended for the study of protein-inhibitor interactions. The Cornell empirical potential describes reasonably well the interaction between roscovitine and protein; therefore, this method can be applied in future thermodynamic calculations. A limited number of amino acid residues contribute significantly to the binding of roscovitine and cdk2, whereas a rather large number of amino acids make a negligible contribution.

Self-consistent pseudopotential calculation of the bulk properties of Mo and W

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zunger, A.; Cohen, M.L.

The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, wemore » are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.« less

Nurses' assessment of patients' cognitive orientation in a rehabilitation setting.

PubMed

Alverzo, J P; Galski, T

1999-01-01

Orientation is a critical determinant of a patient's neurological status and an indicator of change in condition during hospitalization. The ways rehabilitation nurses assess orientation and the manner in which findings are interpreted and reported can have significant implications for the care of neurologically compromised patients. This study used a questionnaire to examine how 52 nurses appraised and reported the results of orientation evaluations. Analyses produced descriptive statistics and correlational measures for determining nurses' tendencies and consistency in evaluating orientation. Most respondents, regardless of their education and experience, used a clinical interview, rather than psychometric tests, as a basis for forming opinions about orientation. Although most evaluations included assessments in terms of person, time, place, and circumstance, no consistent pattern emerged regarding questioning or in the ways results were reported. Findings revealed a significant lack of consensus in terms of assessing and reporting orientation results, which could reflect insufficient awareness about the importance of maintaining consistency in evaluations, the relevance of using standardized evaluations and comparing measures over time, and the necessity of agreeing on how to report cognitive disturbances.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.

We establish a new estimate for the binding energy between two benzene molecules in the parallel-displaced (PD) conformation by systematically converging (i) the intra- and intermolecular geometry at the minimum, (ii) the expansion of the orbital basis set, and (iii) the level of electron correlation. The calculations were performed at the second-order Møller–Plesset perturbation (MP2) and the coupled cluster including singles, doubles, and a perturbative estimate of triples replacement [CCSD(T)] levels of electronic structure theory. At both levels of theory, by including results corrected for basis set superposition error (BSSE), we have estimated the complete basis set (CBS) limit bymore » employing the family of Dunning’s correlation-consistent polarized valence basis sets. The largest MP2 calculation was performed with the cc-pV6Z basis set (2772 basis functions), whereas the largest CCSD(T) calculation was with the cc-pV5Z basis set (1752 basis functions). The cluster geometries were optimized with basis sets up to quadruple-ζ quality, observing that both its intra- and intermolecular parts have practically converged with the triple-ζ quality sets. The use of converged geometries was found to play an important role for obtaining accurate estimates for the CBS limits. Our results demonstrate that the binding energies with the families of the plain (cc-pVnZ) and augmented (aug-cc-pVnZ) sets converge [within <0.01 kcal/mol for MP2 and <0.15 kcal/mol for CCSD(T)] to the same CBS limit. In addition, the average of the uncorrected and BSSE-corrected binding energies was found to converge to the same CBS limit much faster than either of the two constituents (uncorrected or BSSE-corrected binding energies). Due to the fact that the family of augmented basis sets (especially for the larger sets) causes serious linear dependency problems, the plain basis sets (for which no linear dependencies were found) are deemed as a more efficient and straightforward path for obtaining an accurate CBS limit. We considered extrapolations of the uncorrected (ΔE) and BSSE-corrected (ΔE cp) binding energies, their average value (ΔE ave), as well as the average of the latter over the plain and augmented sets (Δ~E ave) with the cardinal number of the basis set n. Our best estimate of the CCSD(T)/CBS limit for the π–π binding energy in the PD benzene dimer is D e = -2.65 ± 0.02 kcal/mol. The best CCSD(T)/cc-pV5Z calculated value is -2.62 kcal/mol, just 0.03 kcal/mol away from the CBS limit. For comparison, the MP2/CBS limit estimate is -5.00 ± 0.01 kcal/mol, demonstrating a 90% overbinding with respect to CCSD(T). Finally, the spin-component-scaled (SCS) MP2 variant was found to closely reproduce the CCSD(T) results for each basis set, while scaled opposite spin (SOS) MP2 yielded results that are too low when compared to CCSD(T).« less

Neural Basis of Moral Elevation Demonstrated through Inter-Subject Synchronization of Cortical Activity during Free-Viewing

PubMed Central

Englander, Zoë A.; Haidt, Jonathan; Morris, James P.

2012-01-01

Background Most research investigating the neural basis of social emotions has examined emotions that give rise to negative evaluations of others (e.g. anger, disgust). Emotions triggered by the virtues and excellences of others have been largely ignored. Using fMRI, we investigated the neural basis of two “other-praising" emotions – Moral Elevation (a response to witnessing acts of moral beauty), and Admiration (which we restricted to admiration for physical skill). Methodology/Principal Findings Ten participants viewed the same nine video clips. Three clips elicited moral elevation, three elicited admiration, and three were emotionally neutral. We then performed pair-wise voxel-by-voxel correlations of the BOLD signal between individuals for each video clip and a separate resting-state run. We observed a high degree of inter-subject synchronization, regardless of stimulus type, across several brain regions during free-viewing of videos. Videos in the elevation condition evoked significant inter-subject synchronization in brain regions previously implicated in self-referential and interoceptive processes, including the medial prefrontal cortex, precuneus, and insula. The degree of synchronization was highly variable over the course of the videos, with the strongest synchrony occurring during portions of the videos that were independently rated as most emotionally arousing. Synchrony in these same brain regions was not consistently observed during the admiration videos, and was absent for the neutral videos. Conclusions/Significance Results suggest that the neural systems supporting moral elevation are remarkably consistent across subjects viewing the same emotional content. We demonstrate that model-free techniques such as inter-subject synchronization may be a useful tool for studying complex, context dependent emotions such as self-transcendent emotion. PMID:22745745

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

NASA Astrophysics Data System (ADS)

Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg

2017-03-01

We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Møller-Plesset (MP2) perturbation theory. In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, O ( N 4 ) , with respect to the system size N and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is eased by an internal basis set extrapolation. The key concept to reduce the scaling is to eliminate all summations over virtual orbitals which can be elegantly achieved in the Laplace transformed MP2 formulation using plane wave basis sets and fast Fourier transforms. Analogously, this approach could allow us to calculate second order screened exchange as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.

Understanding the Effect of Plastic Deformation on Elastic Modulus of Metals Based on a Percolation Model with Electron Work Function

NASA Astrophysics Data System (ADS)

Li, Qingda; Hua, Guomin; Lu, Hao; Yu, Bin; Li, D. Y.

2018-05-01

The elastic modulus of materials is usually treated as a constant in engineering applications. However, plastic deformation may result in changes in the elastic modulus of metallic materials. Using brass, aluminum, and low-carbon steel as sample materials, it is demonstrated that plastic deformation decreased the elastic modulus of the materials by 10% to 20%. A percolation model incorporating the electron work function is proposed to correlate such plastic-strain-induced variations in the elastic modulus to corresponding changes in the electron work function. Efforts are made to understand the observed phenomenon on an electronic basis. The obtained experimental results are consistent with the theoretical analysis.

First-Principles Momentum-Dependent Local Ansatz Wavefunction and Momentum Distribution Function Bands of Iron

NASA Astrophysics Data System (ADS)

Kakehashi, Yoshiro; Chandra, Sumal

2016-04-01

We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and quantitatively describes correlated electron systems. Using the theory, we find that the momentum distribution function (MDF) bands of paramagnetic bcc Fe along high-symmetry lines show a large deviation from the Fermi-Dirac function for the d electrons with eg symmetry and yield the momentum-dependent mass enhancement factors. The calculated average mass enhancement m*/m = 1.65 is consistent with low-temperature specific heat data as well as recent angle-resolved photoemission spectroscopy (ARPES) data.

Contracted or uncontracted polarization functions? Comment on Dunning's correlation-consistent basis sets

NASA Astrophysics Data System (ADS)

Hashimoto, Tomohiro; Hirao, Kimihiko; Tatewaki, Hiroshi

1997-07-01

For the sake of computational economy, the polarization functions given by Dunning are contracted by multiconfigurational SCF calculations for H, B, C, N, O, F and Ne atoms. For the first-row atoms, B through Ne, the generated contracted polarization functions are ( 2 d/1 d) and ( 3 d/2 d) and for H they are ( 2 p/1 p), ( 3 p/1 p), and ( 3 p/2 p) where the numbers before and after the slash are the numbers of uncontracted and contracted polarization functions. Numerical examples on some diatomic molecules and benzene illustrate a large improvement in going from ( 1 d/1 dto ( 2 d/1 d) for various molecular properties.

Method of self-consistent evaluation of absolute emission probabilities of particles and gamma rays

NASA Astrophysics Data System (ADS)

Badikov, Sergei; Chechev, Valery

2017-09-01

In assumption of well installed decay scheme the method provides a) exact balance relationships, b) lower (compared to the traditional techniques) uncertainties of recommended absolute emission probabilities of particles and gamma rays, c) evaluation of correlations between the recommended emission probabilities (for the same and different decay modes). Application of the method for the decay data evaluation for even curium isotopes led to paradoxical results. The multidimensional confidence regions for the probabilities of the most intensive alpha transitions constructed on the basis of present and the ENDF/B-VII.1, JEFF-3.1, DDEP evaluations are inconsistent whereas the confidence intervals for the evaluated probabilities of single transitions agree with each other.

Coarse-grained hydrodynamics from correlation functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Palmer, Bruce

This paper will describe a formalism for using correlation functions between different grid cells as the basis for determining coarse-grained hydrodynamic equations for modeling the behavior of mesoscopic fluid systems. Configuration from a molecular dynamics simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilbrium correlation functions between different grid cells are evaluated from the molecular simulation and used to determine the evolution operator for the coarse-grained hydrodynamic system. The formalism is applied to some simple hydrodynamic cases to determine the feasibility of applying this to realistic nanoscale systems.

Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

NASA Astrophysics Data System (ADS)

Varandas, António J. C.

2018-04-01

Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.

A model and variance reduction method for computing statistical outputs of stochastic elliptic partial differential equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vidal-Codina, F., E-mail: fvidal@mit.edu; Nguyen, N.C., E-mail: cuongng@mit.edu; Giles, M.B., E-mail: mike.giles@maths.ox.ac.uk

We present a model and variance reduction method for the fast and reliable computation of statistical outputs of stochastic elliptic partial differential equations. Our method consists of three main ingredients: (1) the hybridizable discontinuous Galerkin (HDG) discretization of elliptic partial differential equations (PDEs), which allows us to obtain high-order accurate solutions of the governing PDE; (2) the reduced basis method for a new HDG discretization of the underlying PDE to enable real-time solution of the parameterized PDE in the presence of stochastic parameters; and (3) a multilevel variance reduction method that exploits the statistical correlation among the different reduced basismore » approximations and the high-fidelity HDG discretization to accelerate the convergence of the Monte Carlo simulations. The multilevel variance reduction method provides efficient computation of the statistical outputs by shifting most of the computational burden from the high-fidelity HDG approximation to the reduced basis approximations. Furthermore, we develop a posteriori error estimates for our approximations of the statistical outputs. Based on these error estimates, we propose an algorithm for optimally choosing both the dimensions of the reduced basis approximations and the sizes of Monte Carlo samples to achieve a given error tolerance. We provide numerical examples to demonstrate the performance of the proposed method.« less

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol.

PubMed

Renuga Devi, T S; Sharmi kumar, J; Ramkumaar, G R

2014-12-10

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400cm(-1) and 4000-50cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. (1)H and (13)C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results. Copyright © 2014 Elsevier B.V. All rights reserved.

Frequency and longitudinal trends of household care product use

NASA Astrophysics Data System (ADS)

Moran, Rebecca E.; Bennett, Deborah H.; Tancredi, Daniel J.; Wu, Xiangmei (May); Ritz, Beate; Hertz-Picciotto, Irva

2012-08-01

The use of household cleaning products and air fresheners exposes people to a variety of chemicals, including some that have been shown to be irritants, potential carcinogens and endocrine disrupting compounds. In addition, some react with ambient ozone infiltrating to the indoor environment to form potentially toxic secondary pollutants. Although realistic estimates of usage patterns are necessary for modeling potential exposures in risk assessments, few studies have documented cleaning habits and product usage to characterize how they vary between households and over time. In addition, understanding within-household temporal variability of use is important to assess the reliability of exposure questionnaires used in epidemiological surveys and improve the cost-efficiency of data collection. In the SUPERB (Study of Use of Products and Exposure-Related Behavior) study, frequencies of use of eight types of household cleaning products and air fresheners and the performance of different types of cleaning tasks are collected in three annual telephone and six quarterly web-based surveys. All-purpose and glass cleaners were the products most frequently used among all products surveyed. Use frequencies differed by demographic and other household characteristics for some products. Product usage was internally consistent, with over 75% of pairwise cross-sectional correlations between product types statistically significantly different from zero. In addition, each product type was correlated with at least one cleaning habit. Frequency of cleaning product use and performing cleaning tasks did not vary by season. An examination of intra-household variability showed moderately to highly consistent usage patterns over time, with lower temporal consistency observed among products used more frequently, such as all-purpose cleaners. Frequency of household care product usage was consistent enough that in epidemiologic studies, participants can be classified, for example, into three categories on the basis of a single assessment, with only minimal misclassification.

Effects of various factors on Doppler ultrasonographic measurements of radial and coccygeal arterial blood pressure in privately owned, conscious cats.

PubMed

Whittemore, Jacqueline C; Nystrom, Michael R; Mawby, Dianne I

2017-04-01

OBJECTIVE To assess the effects of age, body condition score (BCS), and muscle condition score (MCS) on radial and coccygeal systolic arterial blood pressure (SAP) in cats. DESIGN Prospective randomized trial. ANIMALS 66 privately owned cats enrolled between May and December 2010. PROCEDURES BCS and MCS of cats were assessed by 2 investigators; SAP was measured via Doppler ultrasonic flow detector, with cats positioned in right lateral or sternal recumbency for measurements at the radial or coccygeal artery, respectively, with order of site randomized. Associations among variables were assessed through correlation coefficients, partial correlation coefficients, and ANCOVA. RESULTS Interrater reliability for BCS and MCS assessment was high (correlation coefficients, 0.95 and 0.83, respectively). No significant effect was identified for order of SAP measurement sites. Coccygeal and radial SAP were positively correlated (ρ = 0.45). The median difference in coccygeal versus radial SAP was 19 mm Hg, but differences were not consistently positive or negative. Radial SAP was positively correlated with age (ρ = 0.48) and negatively correlated with MCS (ρ = -0.30). On the basis of the correlation analysis, the association between radial SAP and MCS reflected the confounding influence of age. Coccygeal SAP was not significantly correlated with age, BCS, or MCS. CONCLUSIONS AND CLINICAL RELEVANCE Use of the coccygeal artery is recommended to reduce the confounding effects of age and sarcopenia on Doppler ultrasonographic SAP measurements in cats. Additionally, monitoring for changes in MCS is recommended for cats undergoing serial SAP measurement.

On the influence of noise correlations in measurement data on basis image noise in dual-energylike x-ray imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roessl, Ewald; Ziegler, Andy; Proksa, Roland

2007-03-15

In conventional dual-energy systems, two transmission measurements with distinct spectral characteristics are performed. These measurements are used to obtain the line integrals of two basis material densities. Usually, the measurement process is such that the two measured signals can be treated as independent and therefore uncorrelated. Recently, however, a readout system for x-ray detectors has been introduced for which this is no longer the case. The readout electronics is designed to obtain simultaneous measurements of the total number of photons N and the total energy E they deposit in the sensor material. Practically, this is realized by a signal replicationmore » and separate counting and integrating processing units. Since the quantities N and E are (electronically) derived from one and the same physical sensor signal, they are statistically correlated. Nevertheless, the pair N and E can be used to perform a dual-energy processing following the well-known approach by Alvarez and Macovski. Formally, this means that N is to be identified with the first dual-energy measurement M{sub 1} and E with the second measurement M{sub 2}. In the presence of input correlations between M{sub 1}=N and M{sub 2}=E, however, the corresponding analytic expressions for the basis image noise have to be modified. The main observation made in this paper is that for positively correlated data, as is the case for the simultaneous counting and integrating device mentioned above, the basis image noise is suppressed through the influence of the covariance between the two signals. We extend the previously published relations for the basis image noise to the case where the original measurements are not independent and illustrate the importance of the input correlations by comparing dual-energy basis image noise resulting from the device mentioned above and a device measuring the photon numbers and the deposited energies consecutively.« less

Development and Validation of the Five-by-Five Resilience Scale.

PubMed

DeSimone, Justin A; Harms, P D; Vanhove, Adam J; Herian, Mitchel N

2017-09-01

This article introduces a new measure of resilience and five related protective factors. The Five-by-Five Resilience Scale (5×5RS) is developed on the basis of theoretical and empirical considerations. Two samples ( N = 475 and N = 613) are used to assess the factor structure, reliability, convergent validity, and criterion-related validity of the 5×5RS. Confirmatory factor analysis supports a bifactor model. The 5×5RS demonstrates adequate internal consistency as evidenced by Cronbach's alpha and empirical reliability estimates. The 5×5RS correlates positively with the Connor-Davidson Resilience Scale (CD-RISC), a commonly used measure of resilience. The 5×5RS exhibits similar criterion-related validity to the CD-RISC as evidenced by positive correlations with satisfaction with life, meaning in life, and secure attachment style as well as negative correlations with rumination and anxious or avoidant attachment styles. 5×5RS scores are positively correlated with healthy behaviors such as exercise and negatively correlated with sleep difficulty and symptomology of anxiety and depression. The 5×5RS incrementally explains variance in some criteria above and beyond the CD-RISC. Item responses are modeled using the graded response model. Information estimates demonstrate the ability of the 5×5RS to assess individuals within at least one standard deviation of the mean on relevant latent traits.

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

2008-12-01

A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

PubMed

Manna, Debashree; Kesharwani, Manoj K; Sylvetsky, Nitai; Martin, Jan M L

2017-07-11

Benchmark ab initio energies for BEGDB and WATER27 data sets have been re-examined at the MP2 and CCSD(T) levels with both conventional and explicitly correlated (F12) approaches. The basis set convergence of both conventional and explicitly correlated methods has been investigated in detail, both with and without counterpoise corrections. For the MP2 and CCSD-MP2 contributions, rapid basis set convergence observed with explicitly correlated methods is compared to conventional methods. However, conventional, orbital-based calculations are preferred for the calculation of the (T) term, since it does not benefit from F12. CCSD(F12*) converges somewhat faster with the basis set than CCSD-F12b for the CCSD-MP2 term. The performance of various DFT methods is also evaluated for the BEGDB data set, and results show that Head-Gordon's ωB97X-V and ωB97M-V functionals outperform all other DFT functionals. Counterpoise-corrected DSD-PBEP86 and raw DSD-PBEPBE-NL also perform well and are close to MP2 results. In the WATER27 data set, the anionic (deprotonated) water clusters exhibit unacceptably slow basis set convergence with the regular cc-pVnZ-F12 basis sets, which have only diffuse s and p functions. To overcome this, we have constructed modified basis sets, denoted aug-cc-pVnZ-F12 or aVnZ-F12, which have been augmented with diffuse functions on the higher angular momenta. The calculated final dissociation energies of BEGDB and WATER27 data sets are available in the Supporting Information. Our best calculated dissociation energies can be reproduced through n-body expansion, provided one pushes to the basis set and electron correlation limit for the two-body term; for the three-body term, post-MP2 contributions (particularly CCSD-MP2) are important for capturing the three-body dispersion effects. Terms beyond four-body can be adequately captured at the MP2-F12 level.

Infraslow Electroencephalographic and Dynamic Resting State Network Activity.

PubMed

Grooms, Joshua K; Thompson, Garth J; Pan, Wen-Ju; Billings, Jacob; Schumacher, Eric H; Epstein, Charles M; Keilholz, Shella D

2017-06-01

A number of studies have linked the blood oxygenation level dependent (BOLD) signal to electroencephalographic (EEG) signals in traditional frequency bands (δ, θ, α, β, and γ), but the relationship between BOLD and its direct frequency correlates in the infraslow band (<1 Hz) has been little studied. Previously, work in rodents showed that infraslow local field potentials play a role in functional connectivity, particularly in the dynamic organization of large-scale networks. To examine the relationship between infraslow activity and network dynamics in humans, direct current (DC) EEG and resting state magnetic resonance imaging data were acquired simultaneously. The DC EEG signals were correlated with the BOLD signal in patterns that resembled resting state networks. Subsequent dynamic analysis showed that the correlation between DC EEG and the BOLD signal varied substantially over time, even within individual subjects. The variation in DC EEG appears to reflect the time-varying contribution of different resting state networks. Furthermore, some of the patterns of DC EEG and BOLD correlation are consistent with previous work demonstrating quasiperiodic spatiotemporal patterns of large-scale network activity in resting state. These findings demonstrate that infraslow electrical activity is linked to BOLD fluctuations in humans and that it may provide a basis for large-scale organization comparable to that observed in animal studies.

A Bayesian method for detecting pairwise associations in compositional data

PubMed Central

Ventz, Steffen; Huttenhower, Curtis

2017-01-01

Compositional data consist of vectors of proportions normalized to a constant sum from a basis of unobserved counts. The sum constraint makes inference on correlations between unconstrained features challenging due to the information loss from normalization. However, such correlations are of long-standing interest in fields including ecology. We propose a novel Bayesian framework (BAnOCC: Bayesian Analysis of Compositional Covariance) to estimate a sparse precision matrix through a LASSO prior. The resulting posterior, generated by MCMC sampling, allows uncertainty quantification of any function of the precision matrix, including the correlation matrix. We also use a first-order Taylor expansion to approximate the transformation from the unobserved counts to the composition in order to investigate what characteristics of the unobserved counts can make the correlations more or less difficult to infer. On simulated datasets, we show that BAnOCC infers the true network as well as previous methods while offering the advantage of posterior inference. Larger and more realistic simulated datasets further showed that BAnOCC performs well as measured by type I and type II error rates. Finally, we apply BAnOCC to a microbial ecology dataset from the Human Microbiome Project, which in addition to reproducing established ecological results revealed unique, competition-based roles for Proteobacteria in multiple distinct habitats. PMID:29140991

Infraslow Electroencephalographic and Dynamic Resting State Network Activity

PubMed Central

Grooms, Joshua K.; Thompson, Garth J.; Pan, Wen-Ju; Billings, Jacob; Schumacher, Eric H.; Epstein, Charles M.

2017-01-01

Abstract A number of studies have linked the blood oxygenation level dependent (BOLD) signal to electroencephalographic (EEG) signals in traditional frequency bands (δ, θ, α, β, and γ), but the relationship between BOLD and its direct frequency correlates in the infraslow band (<1 Hz) has been little studied. Previously, work in rodents showed that infraslow local field potentials play a role in functional connectivity, particularly in the dynamic organization of large-scale networks. To examine the relationship between infraslow activity and network dynamics in humans, direct current (DC) EEG and resting state magnetic resonance imaging data were acquired simultaneously. The DC EEG signals were correlated with the BOLD signal in patterns that resembled resting state networks. Subsequent dynamic analysis showed that the correlation between DC EEG and the BOLD signal varied substantially over time, even within individual subjects. The variation in DC EEG appears to reflect the time-varying contribution of different resting state networks. Furthermore, some of the patterns of DC EEG and BOLD correlation are consistent with previous work demonstrating quasiperiodic spatiotemporal patterns of large-scale network activity in resting state. These findings demonstrate that infraslow electrical activity is linked to BOLD fluctuations in humans and that it may provide a basis for large-scale organization comparable to that observed in animal studies. PMID:28462586

Internalized mental illness stigma and subjective well-being: The mediating role of psychological well-being.

PubMed

Pérez-Garín, Daniel; Molero, Fernando; Bos, Arjan E R

2015-08-30

This study examines the relationships between internalized stigma, psychological well-being, and subjective well-being in a sample of people with mental illness. We conducted a cross-sectional study with 213 outpatients from the Spanish public social care network. The results showed that (a) internalized stigma was significantly negatively correlated with psychological well-being and subjective well-being (affect balance and life satisfaction) (all correlations are significant with at least p<0.05; most with p<0.001), (b) the two types of well-being were significantly positively correlated and regressions models were significant and (all correlations are at least p<0.01, and regression models are also significant), (c) the effect of internalized stigma on affect balance and life satisfaction was mediated by psychological well-being. The component of internalized stigma most consistently associated with both types of well-being was alienation (life satisfaction: B=-0.35, p=0.001; affect balance: B=-0.38, p=0.001). These findings should be confirmed in future longitudinal or experimental research. On the basis of these results we recommend that interventions to combat self-stigma aim to reduce feelings of alienation and improve self-acceptance and other aspects of positive psychological functioning. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Reply to the comment by Q.Q. Qiao et al. on ;Cenozoic tectonic deformation and uplift of the South Tian Shan: Implications from magnetostratigraphy and balanced cross-section restoration of the Kuqa depression; by Tao Zhang, Xiaomin Fang, Chunhui Song, Erwin Appel, and Yadong Wang [Tectonophysics, 2014, doi:10.1016/j.tecto.2014.04.044

NASA Astrophysics Data System (ADS)

Zhang, Tao; Fang, Xiaomin; Song, Chunhui; Appel, Erwin; Wang, Yadong

2017-07-01

Qiao et al. (2016) commented on our work (Zhang et al., 2014) and rejected our reinterpretation of the magnetostratigraphic results of Huang et al. (2006) and Li et al. (2006), with the results gained using the Dynamic Time Warping Algorithm technique (DTWAT) as their main basis. However, Qiao et al. (2016) did not provide details of their modeling inputs, and, in particular, the parameters they chose for their calculations, where such parameters can have a serious impact upon any results. We therefore performed calculations using the same software (i.e., Qupydon) as Qiao et al. (2016), using reliable parameter settings. The results showed that the ;interesting correlation; of a 6000 minimum cost output completely correlate with the magnetostratigraphic Chrons C18r to C3An.1n ( 40-6 Ma), which is consistent with our reinterpreted magnetostratigraphic results. Furthermore, we summarized previous biostratigraphic studies of nearby areas; the data resulting from this process also supported our reinterpreted magnetostratigraphic correlation. We were therefore able to confirm the revised magnetostratigraphic correlation of Zhang et al. (2014).

Attitudinal moderation of correlation between food liking and consumption.

PubMed

Cantin, I; Dubé, L

1999-06-01

This paper focuses on the degree of correlation between food liking and consumption and proposes the degree of correspondence between affective and cognitive aspects of liking and consumption as moderators of this correlation. In a close-response questionnaire, 103 young females (average age of 20) indicated their liking for and consumption of 12 non-alcoholic cold beverages. They also indicated their level of agreement with affective and cognitive statements associated with each beverage as well as the affective or cognitive statement that was representative of their attitude toward each beverage. Even though there are affective and cognitive bases of both liking and consumption, the affective basis dominates liking whereas the cognitive basis dominates consumption for most beverage categories. Separate analyses conducted at the level of individual subjects and of individual beverage categories both revealed that those cases in which the attitude basis for liking and consumption showed the highest correspondence, also manifested the highest liking-consumption correlation. Results are discussed with regard to health promotion and food marketing strategies. Copyright 1999 Academic Press.

Neural Basis of Interpersonal Traits in Neurodegenerative Diseases

PubMed Central

Sollberger, Marc; Stanley, Christine M.; Wilson, Stephen M.; Gyurak, Anett; Beckman, Victoria; Growdon, Matthew; Jang, Jung; Weiner, Michael W.; Miller, Bruce L.; Rankin, Katherine P.

2009-01-01

Several functional and structural imaging studies have investigated the neural basis of personality in healthy adults, but human lesions studies are scarce. Personality changes are a common symptom in patients with neurodegenerative diseases like frontotemporal dementia (FTD) and semantic dementia (SD), allowing a unique window into the neural basis of personality. In this study, we used the Interpersonal Adjective Scales to investigate the structural basis of eight interpersonal traits (dominance, arrogance, coldness, introversion, submissiveness, ingenuousness, warmth, and extraversion) in 257 subjects: 214 patients with neurodegenerative diseases such as FTD, SD, progressive non-fluent aphasia, Alzheimer’s disease, amnestic mild cognitive impairment, corticobasal degeneration, and progressive supranuclear palsy and 43 healthy elderly people. Measures of interpersonal traits were correlated with regional atrophy pattern using voxel-based morphometry (VBM) analysis of structural MR images. Interpersonal traits mapped onto distinct brain regions depending on the degree to which they involved agency and affiliation. Interpersonal traits high in agency related to left dorsolateral prefrontal and left lateral frontopolar regions, whereas interpersonal traits high in affiliation related to right ventromedial prefrontal and right anteromedial temporal regions. Consistent with the existing literature on neural networks underlying social cognition, these results indicate that brain regions related to externally-focused, executive control-related processes underlie agentic interpersonal traits such as dominance, whereas brain regions related to internally-focused, emotion- and reward-related processes underlie affiliative interpersonal traits such as warmth. In addition, these findings indicate that interpersonal traits are subserved by complex neural networks rather than discrete anatomic areas. PMID:19540253

Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2N Isomers

NASA Technical Reports Server (NTRS)

Inostroza, Natalia; Huang, Xinchuan; Lee, Timothy J.

2012-01-01

Highly correlated ab initio quartic force field (QFFs) are used to calculate the equilibrium structures and predict the spectroscopic parameters of three HC2N isomers. Specifically, the ground state quasilinear triplet and the lowest cyclic and bent singlet isomers are included in the present study. Extensive treatment of correlation effects were included using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T). Dunning s correlation-consistent basis sets cc-pVXZ, X=3,4,5, were used, and a three-point formula for extrapolation to the one-particle basis set limit was used. Core-correlation and scalar relativistic corrections were also included to yield highly accurate QFFs. The QFFs were used together with second-order perturbation theory (with proper treatment of Fermi resonances) and variational methods to solve the nuclear Schr dinger equation. The quasilinear nature of the triplet isomer is problematic, and it is concluded that a QFF is not adequate to describe properly all of the fundamental vibrational frequencies and spectroscopic constants (though some constants not dependent on the bending motion are well reproduced by perturbation theory). On the other hand, this procedure (a QFF together with either perturbation theory or variational methods) leads to highly accurate fundamental vibrational frequencies and spectroscopic constants for the cyclic and bent singlet isomers of HC2N. All three isomers possess significant dipole moments, 3.05D, 3.06D, and 1.71D, for the quasilinear triplet, the cyclic singlet, and the bent singlet isomers, respectively. It is concluded that the spectroscopic constants determined for the cyclic and bent singlet isomers are the most accurate available, and it is hoped that these will be useful in the interpretation of high-resolution astronomical observations or laboratory experiments.

Alternative formulation of explicitly correlated third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Ohnishi, Yu-ya; Ten-no, Seiichiro

2013-09-01

The second-order wave operator in the explicitly correlated wave function theory has been newly defined as an extension of the conventional s- and p-wave (SP) ansatz (also referred to as the FIXED amplitude ansatz) based on the linked-diagram theorem. The newly defined second-order wave operator has been applied to the calculation of the F12 correction to the third-order many-body perturbation (MP3) energy. In addition to this new wave operator, the F12 correction with the conventional first-order wave operator has been derived and calculated. Among three components of the MP3 correlation energy, the particle ladder contribution, which has shown the slowest convergence with respect to the basis set size, is fairly ameliorated by employing these F12 corrections. Both the newly defined and conventional formalisms of the F12 corrections exhibit a similar recovery of over 90% of the complete basis set limit of the particle ladder contribution of the MP3 correlation energy with a triple-zeta quality basis set for the neon atom, while the amount is about 75% without the F12 correction. The corrections to the ring term are small but the corrected energy has shown similar recovery as the particle ladder term. The hole ladder term has shown a rapid convergence even without the F12 corrections. Owing to these balanced recoveries, the deviation of the total MP3 correlation energy from the complete basis set limit has been calculated to be about 1 kcal/mol with the triple-zeta quality basis set, which is more than five times smaller than the error without the F12 correction.

Uniformity and nonuniformity of neural activities correlated to different insight problem solving.

PubMed

Zhao, Q; Li, Y; Shang, X; Zhou, Z; Han, L

2014-06-13

Previous studies on the neural basis of insight reflected weak consistency except for the anterior cingulate cortex. The present work adopted the semantic and homophonic punny riddle to explore the uniformity and nonuniformity of neural activities correlated to different insight problem solving. Results showed that in the early period of insight solving, the semantic and homophonic punny riddles induced a common N350-500 over the central scalp. However, during -400 to 0 ms before the riddles were solved, the semantic punny riddles induced a positive event-related potential (ERP) deflection over the temporal cortex for retrieving the extensive semantic information, while the homophonic punny riddles induced a positive ERP deflection over the temporal cortex and a negative one in the left frontal cortex which might reflect the semantic and phonological information processing respectively. Our study indicated that different insight problem solving should have the same cognitive process of detecting cognitive conflicts, but have different ways to solve the conflicts. Copyright © 2014 IBRO. Published by Elsevier Ltd. All rights reserved.

Application of Statistic Experimental Design to Assess the Effect of Gammairradiation Pre-Treatment on the Drying Characteristics and Qualities of Wheat

NASA Astrophysics Data System (ADS)

Yu, Yong; Wang, Jun

Wheat, pretreated by 60Co gamma irradiation, was dried by hot-air with irradiation dosage 0-3 kGy, drying temperature 40-60 °C, and initial moisture contents 19-25% (drying basis). The drying characteristics and dried qualities of wheat were evaluated based on drying time, average dehydration rate, wet gluten content (WGC), moisture content of wet gluten (MCWG)and titratable acidity (TA). A quadratic rotation-orthogonal composite experimental design, with three variables (at five levels) and five response functions, and analysis method were employed to study the effect of three variables on the individual response functions. The five response functions (drying time, average dehydration rate, WGC, MCWG, TA) correlated with these variables by second order polynomials consisting of linear, quadratic and interaction terms. A high correlation coefficient indicated the suitability of the second order polynomial to predict these response functions. The linear, interaction and quadratic effects of three variables on the five response functions were all studied.

Effect of Occupant and Impact Factors on Forces within Neck: II. Analysis of Specific Subsets

NASA Astrophysics Data System (ADS)

Shaibani, Saami J.

2000-03-01

The forces generated in the cervical spine were evaluated for a substantial number of motor-vehicle occupants in an associated study.[1] Correlation between these forces and various occupant- and impact-related parameters was generally not high for the broad groupings of the population considered at that time. In this research, smaller subsets with more elements in common were extracted from the data to try to detect any underlying relationships that might exist for the neck force. Although correlation coefficients for these subsets were higher than those for the previous groupings in more than three-quarters of the matches undertaken, the values still did not indicate consistently good fits. This suggests that there is no simple relationship for the force within the cervical spine and this, in turn, means that the potential for neck injury has to be evaluated on a case-by-case basis. 1. Effect of Occupant and Impact Factors on Forces within Neck: I. Overview of Large Population, Bull. Am. Phys. Soc. in press (2000).

Kappa statistic for clustered matched-pair data.

PubMed

Yang, Zhao; Zhou, Ming

2014-07-10

Kappa statistic is widely used to assess the agreement between two procedures in the independent matched-pair data. For matched-pair data collected in clusters, on the basis of the delta method and sampling techniques, we propose a nonparametric variance estimator for the kappa statistic without within-cluster correlation structure or distributional assumptions. The results of an extensive Monte Carlo simulation study demonstrate that the proposed kappa statistic provides consistent estimation and the proposed variance estimator behaves reasonably well for at least a moderately large number of clusters (e.g., K ≥50). Compared with the variance estimator ignoring dependence within a cluster, the proposed variance estimator performs better in maintaining the nominal coverage probability when the intra-cluster correlation is fair (ρ ≥0.3), with more pronounced improvement when ρ is further increased. To illustrate the practical application of the proposed estimator, we analyze two real data examples of clustered matched-pair data. Copyright © 2014 John Wiley & Sons, Ltd.

Factors affecting stability and change in risky driving from late adolescence to the late twenties.

PubMed

Vassallo, Suzanne; Lahausse, Julie; Edwards, Ben

2016-03-01

The risky driving tendencies of young drivers has been extensively researched, but much less is known about across-time patterns of risky driving behavior and the factors which influence these. This study identified factors associated with stable, increasing and decreasing risky driving trajectories among 751 Australian drivers participating in an ongoing longitudinal study. Five groups were formed on the basis of participants' patterns of risky driving from 19-20 to 27-28 years (i.e., stable low-risk, stable speeding, stable high-risk, increasing and decreasing). Very few participants exhibited a stable high-risk pattern. Characteristics that differentiated the different across-time groups were identified using Multinomial Logistic Regression. The most consistent correlates of risky driving patterns were antisocial behavior, binge drinking and relationship status. Sex, school completion, temperament, civic engagement, and antisocial peer friendships were also correlated with different across-time patterns. The implications of these findings for road safety are discussed. Crown Copyright © 2015. Published by Elsevier Ltd. All rights reserved.

Individual differences reveal the basis of consonance.

PubMed

McDermott, Josh H; Lehr, Andriana J; Oxenham, Andrew J

2010-06-08

Some combinations of musical notes are consonant (pleasant), whereas others are dissonant (unpleasant), a distinction central to music. Explanations of consonance in terms of acoustics, auditory neuroscience, and enculturation have been debated for centuries. We utilized individual differences to distinguish the candidate theories. We measured preferences for musical chords as well as nonmusical sounds that isolated particular acoustic factors--specifically, the beating and the harmonic relationships between frequency components, two factors that have long been thought to potentially underlie consonance. Listeners preferred stimuli without beats and with harmonic spectra, but across more than 250 subjects, only the preference for harmonic spectra was consistently correlated with preferences for consonant over dissonant chords. Harmonicity preferences were also correlated with the number of years subjects had spent playing a musical instrument, suggesting that exposure to music amplifies preferences for harmonic frequencies because of their musical importance. Harmonic spectra are prominent features of natural sounds, and our results indicate that they also underlie the perception of consonance. 2010 Elsevier Ltd. All rights reserved.

Consistent Correlations for Parameterised Boolean Equation Systems with Applications in Correctness Proofs for Manipulations

NASA Astrophysics Data System (ADS)

Willemse, Tim A. C.

We introduce the concept of consistent correlations for parameterised Boolean equation systems (PBESs), motivated largely by the laborious proofs of correctness required for most manipulations in this setting. Consistent correlations focus on relating the equations that occur in PBESs, rather than their solutions. For a fragment of PBESs, consistent correlations are shown to coincide with a recently introduced form of bisimulation. Finally, we show that bisimilarity on processes induces consistent correlations on PBESs encoding model checking problems. We apply our theory to two example manipulations from the literature.

Composite thermochemistry of gas phase U(VI)-containing molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bross, David H.; Peterson, Kirk A., E-mail: kipeters@wsu.edu

Reaction energies have been calculated for a series of reactions involving UF{sub 6}, UO{sub 3}, UO{sub 2}(OH){sub 2}, and UO{sub 2}F{sub 2} using coupled cluster singles and doubles with perturbative triples, CCSD(T), with a series of correlation consistent basis sets, including newly developed pseudopotential (PP)- and all-electron (AE) Douglas-Kroll-Hess-based sets for the U atom. The energies were calculated using a Feller-Peterson-Dixon composite approach in which CCSD(T) complete basis set (CBS) limits were combined with a series of additive contributions for spin-orbit coupling, outer-core correlation, and quantum electrodynamics effects. The calculated reaction enthalpies (both PP and AE) were combined with themore » accurately known heat of formation of UF{sub 6} to determine the enthalpies of formation of UO{sub 3}, UO{sub 2}(OH){sub 2}, and UO{sub 2}F{sub 2}. The contribution to the reaction enthalpies due to correlation of the 5s5p5d electrons of U was observed to be very slowly convergent with basis set and at the CBS limit their impact on the final enthalpies was on the order of 1 kcal/mol or less. For these closed shell molecules, spin-orbit effects contributed about 1 kcal/mol to the final enthalpies. Interestingly, the PP and AE approaches yielded quite different spin-orbit contributions (similar magnitude but opposite in sign), but the total scalar plus spin-orbit results from the two approaches agreed to within ∼1 kcal/mol of each other. The final composite heat of formation for UO{sub 2}F{sub 2} was in excellent agreement with experiment, while the two results obtained for UO{sub 3} were just outside the ±2.4 kcal/mol error bars of the currently recommended experimental value. An improved enthalpy of formation (298 K) for UO{sub 2}(OH){sub 2} is predicted from this work to be −288.7 ± 3 kcal/mol, compared to the currently accepted experimental value of −292.7 ± 6 kcal/mol.« less

GAMA/H-ATLAS: The Dust Opacity-Stellar Mass Surface Density Relation for Spiral Galaxies

NASA Astrophysics Data System (ADS)

Grootes, M. W.; Tuffs, R. J.; Popescu, C. C.; Pastrav, B.; Andrae, E.; Gunawardhana, M.; Kelvin, L. S.; Liske, J.; Seibert, M.; Taylor, E. N.; Graham, Alister W.; Baes, M.; Baldry, I. K.; Bourne, N.; Brough, S.; Cooray, A.; Dariush, A.; De Zotti, G.; Driver, S. P.; Dunne, L.; Gomez, H.; Hopkins, A. M.; Hopwood, R.; Jarvis, M.; Loveday, J.; Maddox, S.; Madore, B. F.; Michałowski, M. J.; Norberg, P.; Parkinson, H. R.; Prescott, M.; Robotham, A. S. G.; Smith, D. J. B.; Thomas, D.; Valiante, E.

2013-03-01

We report the discovery of a well-defined correlation between B-band face-on central optical depth due to dust, τ ^f_B, and the stellar mass surface density, μ*, of nearby (z <= 0.13) spiral galaxies: {log}(τ ^{f}_{B}) = 1.12(+/- 0.11) \\cdot {log}({μ _{*}}/{{M}_{⊙ } {kpc}^{-2}}) - 8.6(+/- 0.8). This relation was derived from a sample of spiral galaxies taken from the Galaxy and Mass Assembly (GAMA) survey, which were detected in the FIR/submillimeter (submm) in the Herschel-ATLAS science demonstration phase field. Using a quantitative analysis of the NUV attenuation-inclination relation for complete samples of GAMA spirals categorized according to stellar mass surface density, we demonstrate that this correlation can be used to statistically correct for dust attenuation purely on the basis of optical photometry and Sérsic-profile morphological fits. Considered together with previously established empirical relationships of stellar mass to metallicity and gas mass, the near linearity and high constant of proportionality of the τ ^f_B - μ_{*} relation disfavors a stellar origin for the bulk of refractory grains in spiral galaxies, instead being consistent with the existence of a ubiquitous and very rapid mechanism for the growth of dust in the interstellar medium. We use the τ ^f_B - μ_{*} relation in conjunction with the radiation transfer model for spiral galaxies of Popescu & Tuffs to derive intrinsic scaling relations between specific star formation rate (SFR), stellar mass, and stellar surface density, in which attenuation of the UV light used for the measurement of SFR is corrected on an object-to-object basis. A marked reduction in scatter in these relations is achieved which we demonstrate is due to correction of both the inclination-dependent and face-on components of attenuation. Our results are consistent with a general picture of spiral galaxies in which most of the submm emission originates from grains residing in translucent structures, exposed to UV in the diffuse interstellar radiation field.

Geochemistry and stratigraphic correlation of basalt lavas beneath the Idaho Chemical Processing Plant, Idaho National Engineering Laboratory

USGS Publications Warehouse

Reed, M.F.; Bartholomay, R.C.; Hughes, S.S.

1997-01-01

Thirty-nine samples of basaltic core were collected from wells 121 and 123, located approximately 1.8 km apart north and south of the Idaho Chemical Processing Plant at the Idaho National Engineering Laboratory. Samples were collected from depths ranging from 15 to 221 m below land surface for the purpose of establishing stratigraphic correlations between these two wells. Elemental analyses indicate that the basalts consist of three principal chemical types. Two of these types are each represented by a single basalt flow in each well. The third chemical type is represented by many basalt flows and includes a broad range of chemical compositions that is distinguished from the other two types. Basalt flows within the third type were identified by hierarchical K-cluster analysis of 14 representative elements: Fe, Ca, K, Na, Sc, Co, La, Ce, Sm, Eu, Yb, Hf, Ta, and Th. Cluster analyses indicate correlations of basalt flows between wells 121 and 123 at depths of approximately 38-40 m, 125-128 m, 131-137 m, 149-158 m, and 183-198 m. Probable correlations also are indicated for at least seven other depth intervals. Basalt flows in several depth intervals do not correlate on the basis of chemical compositions, thus reflecting possible flow margins in the sequence between the wells. Multi-element chemical data provide a useful method for determining stratigraphic correlations of basalt in the upper 1-2 km of the eastern Snake River Plain.

Image classification at low light levels

NASA Astrophysics Data System (ADS)

Wernick, Miles N.; Morris, G. Michael

1986-12-01

An imaging photon-counting detector is used to achieve automatic sorting of two image classes. The classification decision is formed on the basis of the cross correlation between a photon-limited input image and a reference function stored in computer memory. Expressions for the statistical parameters of the low-light-level correlation signal are given and are verified experimentally. To obtain a correlation-based system for two-class sorting, it is necessary to construct a reference function that produces useful information for class discrimination. An expression for such a reference function is derived using maximum-likelihood decision theory. Theoretically predicted results are used to compare on the basis of performance the maximum-likelihood reference function with Fukunaga-Koontz basis vectors and average filters. For each method, good class discrimination is found to result in milliseconds from a sparse sampling of the input image.

Coarse-grained hydrodynamics from correlation functions

NASA Astrophysics Data System (ADS)

Palmer, Bruce

2018-02-01

This paper will describe a formalism for using correlation functions between different grid cells as the basis for determining coarse-grained hydrodynamic equations for modeling the behavior of mesoscopic fluid systems. Configurations from a molecular dynamics simulation or other atomistic simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilibrium correlation functions between different grid cells are evaluated from the molecular simulation and used to determine the evolution operator for the coarse-grained hydrodynamic system. The formalism is demonstrated on a discrete particle simulation of diffusion with a spatially dependent diffusion coefficient. Correlation functions are calculated from the particle simulation and the spatially varying diffusion coefficient is recovered using a fitting procedure.

Optical joint correlator for real-time image tracking and retinal surgery

NASA Technical Reports Server (NTRS)

Juday, Richard D. (Inventor)

1991-01-01

A method for tracking an object in a sequence of images is described. Such sequence of images may, for example, be a sequence of television frames. The object in the current frame is correlated with the object in the previous frame to obtain the relative location of the object in the two frames. An optical joint transform correlator apparatus is provided to carry out the process. Such joint transform correlator apparatus forms the basis for laser eye surgical apparatus where an image of the fundus of an eyeball is stabilized and forms the basis for the correlator apparatus to track the position of the eyeball caused by involuntary movement. With knowledge of the eyeball position, a surgical laser can be precisely pointed toward a position on the retina.

Influence of wheat kernel physical properties on the pulverizing process.

PubMed

Dziki, Dariusz; Cacak-Pietrzak, Grażyna; Miś, Antoni; Jończyk, Krzysztof; Gawlik-Dziki, Urszula

2014-10-01

The physical properties of wheat kernel were determined and related to pulverizing performance by correlation analysis. Nineteen samples of wheat cultivars about similar level of protein content (11.2-12.8 % w.b.) and obtained from organic farming system were used for analysis. The kernel (moisture content 10 % w.b.) was pulverized by using the laboratory hammer mill equipped with round holes 1.0 mm screen. The specific grinding energy ranged from 120 kJkg(-1) to 159 kJkg(-1). On the basis of data obtained many of significant correlations (p < 0.05) were found between wheat kernel physical properties and pulverizing process of wheat kernel, especially wheat kernel hardness index (obtained on the basis of Single Kernel Characterization System) and vitreousness significantly and positively correlated with the grinding energy indices and the mass fraction of coarse particles (> 0.5 mm). Among the kernel mechanical properties determined on the basis of uniaxial compression test only the rapture force was correlated with the impact grinding results. The results showed also positive and significant relationships between kernel ash content and grinding energy requirements. On the basis of wheat physical properties the multiple linear regression was proposed for predicting the average particle size of pulverized kernel.

Optimized Hypernetted-Chain Solutions for Helium -4 Surfaces and Metal Surfaces

NASA Astrophysics Data System (ADS)

Qian, Guo-Xin

This thesis is a study of inhomogeneous Bose systems such as liquid ('4)He slabs and inhomogeneous Fermi systems such as the electron gas in metal films, at zero temperature. Using a Jastrow-type many-body wavefunction, the ground state energy is expressed by means of Bogoliubov-Born-Green-Kirkwood -Yvon and Hypernetted-Chain techniques. For Bose systems, Euler-Lagrange equations are derived for the one- and two -body functions and systematic approximation methods are physically motivated. It is shown that the optimized variational method includes a self-consistent summation of ladder- and ring-diagrams of conventional many-body theory. For Fermi systems, a linear potential model is adopted to generate the optimized Hartree-Fock basis. Euler-Lagrange equations are derived for the two-body correlations which serve to screen the strong bare Coulomb interaction. The optimization of the pair correlation leads to an expression of correlation energy in which the state averaged RPA part is separated. Numerical applications are presented for the density profile and pair distribution function for both ('4)He surfaces and metal surfaces. Both the bulk and surface energies are calculated in good agreement with experiments.

Examining Neural Correlates of Psychopathology Using a Lesion-Based Approach.

PubMed

Calamia, Matthew; Markon, Kristian E; Sutterer, Matthew J; Tranel, Daniel

2018-06-22

Studies of individuals with focal brain damage have long been used to expand understanding of the neural basis of psychopathology. However, most previous studies were conducted using small sample sizes and relatively coarse methods for measuring psychopathology or mapping brain-behavior relationships. Here, we examined the factor structure and neural correlates of psychopathology in 232 individuals with focal brain damage, using their responses to the Minnesota Multiphasic Personality Inventory-2-Restructured Form (MMPI-2-RF). Factor analysis and voxel-based lesion symptom mapping were used to examine the structure and neural correlates of psychopathology in this sample. Consistent with existing MMPI-2-RF literature, separate internalizing, externalizing, and psychotic symptom dimensions were found. In addition, a somatic dimension likely reflecting neurological symptoms was identified. Damage to the medial temporal lobe, including the hippocampus, was associated with scales related to both internalizing problems and psychoticism. Damage to the medial temporal lobe and orbitofrontal cortex was associated with both a general distrust of others and beliefs that one is being personally targeted by others. These findings provide evidence for the critical role of dysfunction in specific frontal and temporal regions in the development of psychopathology. Copyright © 2018. Published by Elsevier Ltd.

A cross-correlation optical velocimeter

NASA Astrophysics Data System (ADS)

Smrekar, J.; Oman, J.; Sirok, B.; Mori, M.; Hocevar, M.

2007-03-01

This study presents a newly developed approach to velocity measurements of moist air in a natural-draught cooling tower (CT). It is based on the cross-correlation of two signals acquired from infrared (IR) light-to-voltage optical sensors. The air flowing through the CT becomes supersaturated in CT packings and thus consists of small water droplets of size 4-12 µm. The same air usually contains droplets resulting from drift, which drags along too small droplets in the spray zone. When the moist-air droplet pattern crosses the beam emitted by IR light-emitting diodes (LEDs), the optical sensors detect a certain signal. The cross-correlation technique gives the time delay of the measured signals. Therefore, by knowing the distance between the sensors, it is possible to calculate the velocity of the moist air. The method has been developed for dynamic velocity measurements of moist air and has achieved a satisfactory precision. The optical velocimeter is a very practical device that makes it possible to carry out measurements on a local basis across the entire plane area of the CT. With the use of simultaneous measurements of velocities and temperatures, the exact location of problems with the packings, nozzles and water distribution system can be thus determined.

A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H2-HF

NASA Astrophysics Data System (ADS)

Yang, Dongzheng; Huang, Jing; Zuo, Junxiang; Hu, Xixi; Xie, Daiqian

2018-05-01

A full-dimensional ab initio potential energy surface for the H2-HF van der Waals complex was constructed by employing the coupled-cluster singles and doubles with noniterative inclusion of connected triples with augmented correlation-consistent polarised valence quadruple-zeta basis set plus bond functions. Using the improved coupled-states approximation including the nearest neighbor Coriolis couplings, we calculated the state-to-state scattering dynamics for pure rotational and ro-vibrational energy transfer processes. For pure rotational energy transfer, our results showed a different dynamical behavior for para-H2 and ortho-H2 in collision with hydrogen fluoride (HF), which is consistent with the previous study. Interestingly, some strong resonant peaks were presented in the cross sections for ro-vibrational energy transfer. In addition, the calculated vibrational-resolved rate constant is in agreement with the experimental results reported by Bott et al. These dynamics data can be further applied to the numerical simulation of HF chemical lasers.

Tracing prehistoric activities: musculoskeletal stress marker analysis of a Stone-Age population on the island of Gotland in the Baltic sea.

PubMed

Molnar, Petra

2006-01-01

The skeletal remains from the Middle Neolithic (2750-2300 BC) burial ground at Ajvide, Gotland, are analyzed in order to explore musculoskeletal patterns and to attempt to trace general as well as three specific prehistoric activities (archery, harpooning, and kayaking) that are likely to have been performed in this marine setting of fishing, hunting, and gathering. Scoring of muscular and ligament attachments is performed using the scoring method of Hawkey and Merbs ([1995] Int. J. Osteoarchaeol. 5:324-338) for muskuloskeletal stress markers (MSM). The skeletal material consists of 24 male and 15 female adult individuals divided into three age groups: young (<24 years), middle (25-39 years), and old (>40 years). Thirty upper body MSM sites, on both the left and right sides, are scored and form the basis of the study. Results show that males most frequently have higher mean MSM scores than females. Bilateral asymmetry was noted as low in both sexes. Age proved to be a contributing factor to increased MSM scores, with a greater age-related increase in females. MSM patterns were analyzed statistically in muscle groups associated with the three investigated activities. Significant positive correlations were observed in male individuals in muscle groups associated with archery and to some extent harpooning, an indication that these activities would mainly have been performed by men. Correlations in kayaking muscles were not evidently consistent with the kayaking motion. Furthermore, the costoclavicular ligament, often referred to in connection with "kayaker's clavicle," showed no positive statistical correlation with the kayaking muscles.

Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method

NASA Astrophysics Data System (ADS)

Izsák, Róbert; Neese, Frank

2013-07-01

The 'chain of spheres' approximation, developed earlier for the efficient evaluation of the self-consistent field exchange term, is introduced here into the evaluation of the external exchange term of higher order correlation methods. Its performance is studied in the specific case of the spin-component-scaled third-order Møller--Plesset perturbation (SCS-MP3) theory. The results indicate that the approximation performs excellently in terms of both computer time and achievable accuracy. Significant speedups over a conventional method are obtained for larger systems and basis sets. Owing to this development, SCS-MP3 calculations on molecules of the size of penicillin (42 atoms) with a polarised triple-zeta basis set can be performed in ∼3 hours using 16 cores of an Intel Xeon E7-8837 processor with a 2.67 GHz clock speed, which represents a speedup by a factor of 8-9 compared to the previously most efficient algorithm. Thus, the increased accuracy offered by SCS-MP3 can now be explored for at least medium-sized molecules.

High spin states of 141Pm

NASA Astrophysics Data System (ADS)

Bhattacharyya, Sarmishtha; Chanda, Somen; Bhattacharjee, Tumpa; Basu, Swapan Kumar; Bhowmik, R. K.; Muralithar, S.; Singh, R. P.; Ghugre, S. S.

2004-01-01

The high spin states in the N=80 odd- A141Pm nucleus have been investigated by in-beam γ-spectroscopic techniques following the reaction 133Cs( 12C, 4n) 141Pm at E=65 MeV using a modest γ detector array, consisting of seven Compton-suppressed high purity germanium detectors and a multiplicity ball of 14 bismuth germanate elements. Thirty new γ rays have been assigned to 141Pm on the basis of γ-ray singles and γγ-coincidence data. The level scheme of 141Pm has been extended upto an excitation energy of 5.2 MeV and spin {35}/{2}ℏ and 16 new levels have been proposed. Spin-parity assignments for most of the newly proposed levels have been made on the basis of the deduced directional correlation orientation ratios for strong transitions. The meanlives of a few excited states have been determined from the pulsed beam- γγ coincidence data using the generalised centroid-shift method. The level structure is discussed in the light of known systematics of neighbouring N=80 isotonic nuclei.

Testing Gravity and Cosmic Acceleration with Galaxy Clustering

NASA Astrophysics Data System (ADS)

Kazin, Eyal; Tinker, J.; Sanchez, A. G.; Blanton, M.

2012-01-01

The large-scale structure contains vast amounts of cosmological information that can help understand the accelerating nature of the Universe and test gravity on large scales. Ongoing and future sky surveys are designed to test these using various techniques applied on clustering measurements of galaxies. We present redshift distortion measurements of the Sloan Digital Sky Survey II Luminous Red Galaxy sample. We find that when combining the normalized quadrupole Q with the projected correlation function wp(rp) along with cluster counts (Rapetti et al. 2010), results are consistent with General Relativity. The advantage of combining Q and wp is the addition of the bias information, when using the Halo Occupation Distribution framework. We also present improvements to the standard technique of measuring Hubble expansion rates H(z) and angular diameter distances DA(z) when using the baryonic acoustic feature as a standard ruler. We introduce clustering wedges as an alternative basis to the multipole expansion and show that it yields similar constraints. This alternative basis serves as a useful technique to test for systematics, and ultimately improve measurements of the cosmic acceleration.

Phase-amplitude coupling and infraslow (<1 Hz) frequencies in the rat brain: relationship to resting state fMRI

PubMed Central

Thompson, Garth J.; Pan, Wen-Ju; Billings, Jacob C. W.; Grooms, Joshua K.; Shakil, Sadia; Jaeger, Dieter; Keilholz, Shella D.

2014-01-01

Resting state functional magnetic resonance imaging (fMRI) can identify network alterations that occur in complex psychiatric diseases and behaviors, but its interpretation is difficult because the neural basis of the infraslow BOLD fluctuations is poorly understood. Previous results link dynamic activity during the resting state to both infraslow frequencies in local field potentials (LFP) (<1 Hz) and band-limited power in higher frequency LFP (>1 Hz). To investigate the relationship between these frequencies, LFPs were recorded from rats under two anesthetics: isoflurane and dexmedetomidine. Signal phases were calculated from low-frequency LFP and compared to signal amplitudes from high-frequency LFP to determine if modulation existed between the two frequency bands (phase-amplitude coupling). Isoflurane showed significant, consistent phase-amplitude coupling at nearly all pairs of frequencies, likely due to the burst-suppression pattern of activity that it induces. However, no consistent phase-amplitude coupling was observed in rats that were anesthetized with dexmedetomidine. fMRI-LFP correlations under isoflurane using high frequency LFP were reduced when the low frequency LFP's influence was accounted for, but not vice-versa, or in any condition under dexmedetomidine. The lack of consistent phase-amplitude coupling under dexmedetomidine and lack of shared variance between high frequency and low frequency LFP as it relates to fMRI suggests that high and low frequency neural electrical signals may contribute differently, possibly even independently, to resting state fMRI. This finding suggests that researchers take care in interpreting the neural basis of resting state fMRI, as multiple dynamic factors in the underlying electrophysiology could be driving any particular observation. PMID:24904325

[The correlations of somatic, dermatoglyphic and psychological characteristics in the structure of general human constitution from the standpoint of systemic approach].

PubMed

Negasheva, M A

2008-01-01

669 young men and women aged 16-23 years were examined using a program including the measurements of 40 body, head and face parameters, fingerprinting and determination of personal psychological characteristics. On the basis of the study of the correlations between the different groups of characteristics, the evidence was obtained that supports the concept of a relative autonomy of the morpho-functional systems as an essential condition for the integrity of the organism as a whole. The coefficients of canonical correlation were calculated between the somatic and dermatoglyphic features (R=0.3), somatic sizes and psychological personality characteristics (R=0.4), psychological characteristics and the dermatoglyphic indices (R=0.4). An original model is suggested that describes the correlations of somatic, dermatoglyphic and psychological features in the structure of general human constitution on the basis of statistically significant canonical correlations (revealed by the author) and that takes in consideration the degree of the influence of genetic and social-economic complex of factors (on the basis of the literature data) on the development and formation of the investigated systems of characteristics.

Functional CAR models for large spatially correlated functional datasets.

PubMed

Zhang, Lin; Baladandayuthapani, Veerabhadran; Zhu, Hongxiao; Baggerly, Keith A; Majewski, Tadeusz; Czerniak, Bogdan A; Morris, Jeffrey S

2016-01-01

We develop a functional conditional autoregressive (CAR) model for spatially correlated data for which functions are collected on areal units of a lattice. Our model performs functional response regression while accounting for spatial correlations with potentially nonseparable and nonstationary covariance structure, in both the space and functional domains. We show theoretically that our construction leads to a CAR model at each functional location, with spatial covariance parameters varying and borrowing strength across the functional domain. Using basis transformation strategies, the nonseparable spatial-functional model is computationally scalable to enormous functional datasets, generalizable to different basis functions, and can be used on functions defined on higher dimensional domains such as images. Through simulation studies, we demonstrate that accounting for the spatial correlation in our modeling leads to improved functional regression performance. Applied to a high-throughput spatially correlated copy number dataset, the model identifies genetic markers not identified by comparable methods that ignore spatial correlations.

Spatial Analysis of Land Subsidence and Flood Pattern Based on DInSAR Method in Sentinel Sar Imagery and Weighting Method in Geo-Hazard Parameters Combination in North Jakarta Region

NASA Astrophysics Data System (ADS)

Prasetyo, Y.; Yuwono, B. D.; Ramadhanis, Z.

2018-02-01

The reclamation program carried out in most cities in North Jakarta is directly adjacent to the Jakarta Bay. Beside this program, the density of population and development center in North Jakarta office has increased the need for underground water excessively. As a result of these things, land subsidence in North Jakarta area is relatively high and so intense. The research methodology was developed based on the method of remote sensing and geographic information systems, expected to describe the spatial correlation between the land subsidence and flood phenomenon in North Jakarta. The DInSAR (Differential Interferometric Synthetic Aperture Radar) method with satellite image data Radar (SAR Sentinel 1A) for the years 2015 to 2016 acquisitions was used in this research. It is intended to obtain a pattern of land subsidence in North Jakarta and then combined with flood patterns. For the preparation of flood threat zoning pattern, this research has been modeling in spatial technique based on a weighted parameter of rainfall, elevation, flood zones and land use. In the final result, we have obtained a flood hazard zonation models then do the overlap against DInSAR processing results. As a result of the research, Geo-hazard modelling has a variety results as: 81% of flood threat zones consist of rural area, 12% consists of un-built areas and 7% consists of water areas. Furthermore, the correlation of land subsidence to flood risk zone is divided into three levels of suitability with 74% in high class, 22% in medium class and 4% in low class. For the result of spatial correlation area between land subsidence and flood risk zone are 77% detected in rural area, 17% detected in un-built area and 6% detected in a water area. Whereas the research product is the geo-hazard maps in North Jakarta as the basis of the spatial correlation analysis between the land subsidence and flooding phenomena.double point.

Microtopographic evolution of lava flows at Cima volcanic field, Mojave Desert, California

NASA Technical Reports Server (NTRS)

Farr, Tom G.

1992-01-01

Microtopographic profiles were measured and power spectra calculated for dated lava flow surfaces at Cima volcanic field in the eastern Mojave Desert of California in order to quantify changes in centimeter- to meter-scale roughness as a function of age. For lava flows younger than about 0.8 m.y., roughness over all spatial scales decreases with age, with meter-scale roughness decreasing slightly more than centimeter scales. Flows older than about 0.8 m.y. show a reversal of this trend, becoming as rough as young flows at these scales. Modeling indicates that eolian deposition can explain most of the change observed in the offset, or roughness amplitude, of power spectra of flow surface profiles up to 0.8 m.y. Other processes, such as rubbing and stone pavement development, appear to have a minor effect in this age range. Changes in power spectra of surfaces older than about 0.8 m.y. are consistent with roughening due to fluvial dissection. These results agree qualitatively with a process-response model that attributes systematic changes in flow surface morphology to cyclic changes in the rates of eolian, soil formation, and fluvial processes. Identification of active surficial processes and estimation of the extent of their effects, or stage of surficial evolution, through measurement of surface roughness will help put the correlation of surficial units on a quantitative basis. This may form the basis for the use of radar remote sensing data to help in regional correlations of surficial units.

Cross-cultural consistency and diversity in intrinsic functional organization of Broca's Region.

PubMed

Zhang, Yu; Fan, Lingzhong; Caspers, Svenja; Heim, Stefan; Song, Ming; Liu, Cirong; Mo, Yin; Eickhoff, Simon B; Amunts, Katrin; Jiang, Tianzi

2017-04-15

As a core language area, Broca's region was consistently activated in a variety of language studies even across different language systems. Moreover, a high degree of structural and functional heterogeneity in Broca's region has been reported in many studies. This raised the issue of how the intrinsic organization of Broca's region effects by different language experiences in light of its subdivisions. To address this question, we used multi-center resting-state fMRI data to explore the cross-cultural consistency and diversity of Broca's region in terms of its subdivisions, connectivity patterns and modularity organization in Chinese and German speakers. A consistent topological organization of the 13 subdivisions within the extended Broca's region was revealed on the basis of a new in-vivo parcellation map, which corresponded well to the previously reported receptorarchitectonic map. Based on this parcellation map, consistent functional connectivity patterns and modularity organization of these subdivisions were found. Some cultural difference in the functional connectivity patterns was also found, for instance stronger connectivity in Chinese subjects between area 6v2 and the motor hand area, as well as higher correlations between area 45p and middle frontal gyrus. Our study suggests that a generally invariant organization of Broca's region, together with certain regulations of different language experiences on functional connectivity, might exists to support language processing in human brain. Copyright © 2017 Elsevier Inc. All rights reserved.

Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level.

PubMed

Fleig, Timo; Knecht, Stefan; Hättig, Christof

2007-06-28

We study the ground-state structures and singlet- and triplet-excited states of the nucleic acid bases by applying the coupled cluster model CC2 in combination with a resolution-of-the-identity approximation for electron interaction integrals. Both basis set effects and the influence of dynamic electron correlation on the molecular structures are elucidated; the latter by comparing CC2 with Hartree-Fock and Møller-Plesset perturbation theory to second order. Furthermore, we investigate basis set and electron correlation effects on the vertical excitation energies and compare our highest-level results with experiment and other theoretical approaches. It is shown that small basis sets are insufficient for obtaining accurate results for excited states of these molecules and that the CC2 approach to dynamic electron correlation is a reliable and efficient tool for electronic structure calculations on medium-sized molecules.

Hyperserotonemia in adults with autistic disorder.

PubMed

Hranilovic, Dubravka; Bujas-Petkovic, Zorana; Vragovic, Renata; Vuk, Tomislav; Hock, Karlo; Jernej, Branimir

2007-11-01

Hyperserotonemia is the most consistent serotonin-related finding in autism. The basis of this phenomenon, and its relationship to the central serotonergic dysfunction remains unclear. Platelet serotonin level (PSL) in 53 autistic adults and 45 healthy controls was measured. Mean PSL in autistic group (75.7 +/- 37.4 ng/microL) was significantly higher than the control sample (59.2 +/- 16.2 ng/microL) due to a presence of hyperserotonemic subjects which comprised 32% of the patients. PSL of autistic subjects did not correlate with the severity of symptoms, as measured by total CARS score, or the degree of mental retardation. However, significant negative relationship was observed between PSL and speech development, indicating the relationship between the peripheral 5HT concentrations and verbal abilities in autistic subjects.

Computer aided exercise electrocardiographic testing and coronary arteriography in patients with angina pectoris and with myocardial infarction.

PubMed Central

Angelhed, J E; Bjurö, T I; Ejdebäck, J; Selin, K; Schlossman, D; Griffith, L S; Bergstrand, R; Vedin, A; Wilhelmsson, C

1984-01-01

A set of electrocardiographic criteria for the diagnosis of coronary artery disease was evaluated in two different groups of patients examined by computer aided 12 lead exercise electrocardiographic stress testing and coronary arteriography. One group consisted of patients with severe angina pectoris and the other of patients who had suffered a myocardial infarction three years before the study. Angiographically determined categories of patients could be identified with satisfactory precision by the electrocardiographic criteria under test in the patients with angina pectoris but not in those with infarction. A new method of classifying patients on the basis of data from coronary arteriography improved the correlation with ST segment analysis compared with conventional classification. PMID:6743432

Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

NASA Astrophysics Data System (ADS)

Lique, François; Jiménez-Serra, Izaskun; Viti, Serena; Marinakis, Sarantos

2018-01-01

We present the first ab initio potential energy surfaces (PESs) for the PO(X2Π)-He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO-He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.

VizieR Online Data Catalog: Protonated oxirane characterization (Puzzarini+, 2014)

NASA Astrophysics Data System (ADS)

Puzzarini, C.; Ali, A.; Biczysko, M.; Barone, V.

2017-04-01

The coupled-cluster (CC) singles and doubles approximation augmented by a perturbative treatment of triple excitations (CCSD(T); Raghavachari et al., 1989, ChPhL, 157, 479) was employed in molecular structure and anharmonic force-field calculations. Harmonic force fields were also computed using the less expensive and less accurate second-order Moller-Plesset perturbation theory (MP2; Moller & Plesset, 1934, PhRv, 46, 618). CCSD(T) and MP2 calculations were carried out in conjunction with the correlation-consistent basis sets, (aug)-cc-p(C)VnZ (n = T, Q) (Dunning, 1989, JChPh, 90, 1007; Kendall et al., 1992, JChPh, 96, 6796; Woon & Dunning, 1995, JChPh, 103, 4572), with the quantum-chemical CFour program package employed throughout. (4 data files).

Transient cosmic ray increase associated with a geomagnetic storm

NASA Technical Reports Server (NTRS)

Kudo, S.; Wada, M.; Tanskanen, P.; Kodama, M.

1985-01-01

On the basis of worldwide network data of cosmic ray nucleonic components, the transient cosmic ray increase due to the depression of cosmic ray cutoff rigidity during a severe geomagnetic storm was investigated in terms of the longitudinal dependence. Multiple correlation analysis among isotropic and diurnal terms of cosmic ray intensity variations and Dst term of the geomagnetic field is applied to each of various station's data. It is shown that the amplitude of the transient cosmic ray increase associated with Dst depends on the local time of the station, and that its maximum phase is found in the evening sector. This fact is consistent with the theoretical estimation based on the azimuthally asymmetric ring current model for the magnetic DS field.

Global duricrust on Mars - Analysis of remote-sensing data

NASA Technical Reports Server (NTRS)

Jakosky, B. M.; Christensen, P. R.

1986-01-01

A study is conducted of the infrared thermal emission, radio thermal emission, and radar reflection data sets with the objective to obtain a simple and self-consistent model for the Mars surface. The results are compared with in situ observations at the Viking Lander sites. Attention is given to thermal inertia values, the abundance of surface rocks, radar/thermal correlations, diurnal temperature deviations, and radio emission data. It is suggested that all of the global remote-sensing data sets considered can be reconciled on the basis of variations in the degree of formation of a case-hardened crust or duricrust. On the other hand, no other model which has been proposed in conjunction with any individual data set can satisfy all of the constraints discussed.

Keeping time: could quantum beating in microtubules be the basis for the neural synchrony related to consciousness?

PubMed

Craddock, Travis J A; Priel, Avner; Tuszynski, Jack A

2014-06-01

This paper discusses the possibility of quantum coherent oscillations playing a role in neuronal signaling. Consciousness correlates strongly with coherent neural oscillations, however the mechanisms by which neurons synchronize are not fully elucidated. Recent experimental evidence of quantum beats in light-harvesting complexes of plants (LHCII) and bacteria provided a stimulus for seeking similar effects in important structures found in animal cells, especially in neurons. We argue that microtubules (MTs), which play critical roles in all eukaryotic cells, possess structural and functional characteristics that are consistent with quantum coherent excitations in the aromatic groups of their tryptophan residues. Furthermore we outline the consequences of these findings on neuronal processes including the emergence of consciousness.

Linking consistency with object/thread semantics - An approach to robust computation

NASA Technical Reports Server (NTRS)

Chen, Raymond C.; Dasgupta, Partha

1989-01-01

This paper presents an object/thread based paradigm that links data consistency with object/thread semantics. The paradigm can be used to achieve a wide range of consistency semantics from strict atomic transactions to standard process semantics. The paradigm supports three types of data consistency. Object programmers indicate the type of consistency desired on a per-operation basis and the system performs automatic concurrency control and recovery management to ensure that those consistency requirements are met. This allows programmers to customize consistency and recovery on a per-application basis without having to supply complicated, custom recovery management schemes. The paradigm allows robust and nonrobust computation to operate concurrently on the same data in a well defined manner. The operating system needs to support only one vehicle of computation - the thread.

Interpreting null results from measurements with uncertain correlations: an info-gap approach.

PubMed

Ben-Haim, Yakov

2011-01-01

Null events—not detecting a pernicious agent—are the basis for declaring the agent is absent. Repeated nulls strengthen confidence in the declaration. However, correlations between observations are difficult to assess in many situations and introduce uncertainty in interpreting repeated nulls. We quantify uncertain correlations using an info-gap model, which is an unbounded family of nested sets of possible probabilities. An info-gap model is nonprobabilistic and entails no assumption about a worst case. We then evaluate the robustness, to uncertain correlations, of estimates of the probability of a null event. This is then the basis for evaluating a nonprobabilistic robustness-based confidence interval for the probability of a null. © 2010 Society for Risk Analysis.

Reverse Correlation in Neurophysiology

ERIC Educational Resources Information Center

Ringach, Dario; Shapley, Robert

2004-01-01

This article presents a review of reverse correlation in neurophysiology. We discuss the basis of reverse correlation in linear transducers and in spiking neurons. The application of reverse correlation to measure the receptive fields of visual neurons using white noise and m-sequences, and classical findings about spatial and color processing in…

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

ERIC Educational Resources Information Center

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.

Neuroimaging correlates of aggression in schizophrenia: an update.

PubMed

Hoptman, Matthew J; Antonius, Daniel

2011-03-01

Aggression in schizophrenia is associated with poor treatment outcomes, hospital admissions, and stigmatization of patients. As such it represents an important public health issue. This article reviews recent neuroimaging studies of aggression in schizophrenia, focusing on PET/single photon emission computed tomography and MRI methods. The neuroimaging literature on aggression in schizophrenia is in a period of development. This is attributable in part to the heterogeneous nature and basis of that aggression. Radiological methods have consistently shown reduced activity in frontal and temporal regions. MRI brain volumetric studies have been less consistent, with some studies finding increased volumes of inferior frontal structures, and others finding reduced volumes in aggressive individuals with schizophrenia. Functional MRI studies have also had inconsistent results, with most finding reduced activity in inferior frontal and temporal regions, but some also finding increased activity in other regions. Some studies have made a distinction between types of aggression in schizophrenia in the context of antisocial traits, and this appears to be useful in understanding the neuroimaging literature. Frontal and temporal abnormalities appear to be a consistent feature of aggression in schizophrenia, but their precise nature likely differs because of the heterogeneous nature of that behavior.

Development and evaluation of the Internalized Racism in Asian Americans Scale (IRAAS).

PubMed

Choi, Andrew Young; Israel, Tania; Maeda, Hotaka

2017-01-01

This article presents the development and psychometric evaluation of the Internalized Racism in Asian Americans Scale (IRAAS), which was designed to measure the degree to which Asian Americans internalized hostile attitudes and negative messages targeted toward their racial identity. Items were developed on basis of prior literature, vetted through expert feedback and cognitive interviews, and administered to 655 Asian American participants through Amazon Mechanical Turk. Exploratory factor analysis with a random subsample (n = 324) yielded a psychometrically robust preliminary measurement model consisting of 3 factors: Self-Negativity, Weakness Stereotypes, and Appearance Bias. Confirmatory factor analysis with a separate subsample (n = 331) indicated that the proposed correlated factors model was strongly consistent with the observed data. Factor determinacies were high and demonstrated that the specified items adequately measured their intended factors. Bifactor modeling further indicated that this multidimensionality could be univocally represented for the purpose of measurement, including the use of a mean total score representing a single continuum of internalized racism on which individuals vary. The IRAAS statistically predicted depressive symptoms, and demonstrated statistically significant correlations in theoretically expected directions with four dimensions of collective self-esteem. These results provide initial validity evidence supporting the use of the IRAAS to measure aspects of internalized racism in this population. Limitations and research implications are discussed. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

International Classification of Functioning, Disability and Health categories explored for self-rated participation in Swedish adolescents and adults with a mild intellectual disability.

PubMed

Arvidsson, Patrik; Granlund, Mats; Thyberg, Ingrid; Thyberg, Mikael

2012-06-01

To explore internal consistency and correlations between perceived ability, performance and perceived importance in a preliminary selection of self-reported items representing the activity/participation component of the International Classification of Functioning, Disability and Health (ICF). Structured interview study. Fifty-five Swedish adolescents and adults with a mild intellectual disability. Questions about perceived ability, performance and perceived importance were asked on the basis of a 3-grade Likert-scale regarding each of 68 items representing the 9 ICF domains of activity/participation. Internal consistency for perceived ability (Cronbach's alpha for all 68 items): 0.95 (values for each domain varied between 0.57 and 0.85), for performance: 0.86 (between 0.27 and 0.66), for perceived importance: 0.84 (between 0.27 and 0.68). Seventy-two percent of the items showed correlations >0.5 (mean=0.59) for performance vs perceived importance, 41% >0.5 (mean=0.47) for perceived ability vs performance and 12% >0.5 (mean=0.28) for perceived ability vs perceived importance. Measures of performance and perceived importance may have to be based primarily on their estimated clinical relevance for describing aspects of the ICF participation concept. With a clinimetric approach, parts of the studied items and domains may be used to investigate factors related to different patterns and levels of participation, and outcomes of rehabilitation.

How to calculate H3 better.

PubMed

Pavanello, Michele; Tung, Wei-Cheng; Adamowicz, Ludwik

2009-11-14

Efficient optimization of the basis set is key to achieving a very high accuracy in variational calculations of molecular systems employing basis functions that are explicitly dependent on the interelectron distances. In this work we present a method for a systematic enlargement of basis sets of explicitly correlated functions based on the iterative-complement-interaction approach developed by Nakatsuji [Phys. Rev. Lett. 93, 030403 (2004)]. We illustrate the performance of the method in the variational calculations of H(3) where we use explicitly correlated Gaussian functions with shifted centers. The total variational energy (-1.674 547 421 Hartree) and the binding energy (-15.74 cm(-1)) obtained in the calculation with 1000 Gaussians are the most accurate results to date.

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Valeev, Edward F.; Lee, Timothy J.

2010-12-01

One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H2O, N2H+, NO2+, and C2H2 molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N2H+ where it is concluded that basis set extrapolation is still preferred. The differences for H2O and NO2+ are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C2H2, however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)R12, incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N2H+ and NO2+ were computed, including basis set extrapolation, core-correlation, scalar relativity, and higher-order correlation and then used to compute highly accurate spectroscopic data for all isotopologues. Agreement with high-resolution experiment for 14N2H+ and 14N2D+ was excellent, but for 14N16O2+ agreement for the two stretching fundamentals is outside the expected residual uncertainty in the theoretical values, and it is concluded that there is an error in the experimental quantities. It is hoped that the highly accurate spectroscopic data presented for the minor isotopologues of N2H+ and NO2+ will be useful in the interpretation of future laboratory or astronomical observations.

Integrated biostratigraphic zonation for the Malay Basin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yakzan, A.M.; Nasib, B.Md.; Harun, A.

1994-07-01

This study presents a detailed biostratigraphic scheme for the Malay Basin based on the examination of 10 wells by PRSS, and the review of data from 12 wells, which were previously studied by service companies. For each of the wells reviewed, foraminiferal, nannofossil, and quantitative palynological data were available. This paper demonstrates that through the integration of data from all three biostratigraphic disciplines and through taking careful accounts of lithologies, it is possible to make accurate correlations within the Malay Basin, which would not be possible using data from a single discipline. Stratigraphic relationships within upper Oligocene fluvial and lacustrinemore » sediments are best determined from their rich miospore and freshwater algal content. Miospores are also of importance for correlation in the paralic lower Miocene, but in addition, marine flooding surfaces may be characterized by benthic foraminifera, which although not age diagnostic, may permit accurate correlations. These marine pulses sometimes contain age-diagnostic nannofossils, which permit palynological and foraminiferal events to be dated. The lower/middle Miocene boundary is represented by a marine transgressive unit, which can be dated by nannofossils; benthic foraminiferal and palynological events again provide a basis for detailed correlations. The remainder of the middle Miocene, and most of the upper Miocene, consists of paralic sediments for which correlations can be achieved using benthic foraminifera and miospores. Again age-diagnostic nannofossils may be associated with marine flooding surfaces. The upper part of the upper Miocene and the Pliocene-Pleistocene is marine and readily dated using planktonic foraminifera and nannofossils.« less

Spectroscopic properties of Arx-Zn and Arx-Ag+ (x = 1,2) van der Waals complexes

NASA Astrophysics Data System (ADS)

Oyedepo, Gbenga A.; Peterson, Charles; Schoendorff, George; Wilson, Angela K.

2013-03-01

Potential energy curves have been constructed using coupled cluster with singles, doubles, and perturbative triple excitations (CCSD(T)) in combination with all-electron and pseudopotential-based multiply augmented correlation consistent basis sets [m-aug-cc-pV(n + d)Z; m = singly, doubly, triply, n = D,T,Q,5]. The effect of basis set superposition error on the spectroscopic properties of Ar-Zn, Ar2-Zn, Ar-Ag+, and Ar2-Ag+ van der Waals complexes was examined. The diffuse functions of the doubly and triply augmented basis sets have been constructed using the even-tempered expansion. The a posteriori counterpoise scheme of Boys and Bernardi and its generalized variant by Valiron and Mayer has been utilized to correct for basis set superposition error (BSSE) in the calculated spectroscopic properties for diatomic and triatomic species. It is found that even at the extrapolated complete basis set limit for the energetic properties, the pseudopotential-based calculations still suffer from significant BSSE effects unlike the all-electron basis sets. This indicates that the quality of the approximations used in the design of pseudopotentials could have major impact on a seemingly valence-exclusive effect like BSSE. We confirm the experimentally determined equilibrium internuclear distance (re), binding energy (De), harmonic vibrational frequency (ωe), and C1Π ← X1Σ transition energy for ArZn and also predict the spectroscopic properties for the low-lying excited states of linear Ar2-Zn (X1Σg, 3Πg, 1Πg), Ar-Ag+ (X1Σ, 3Σ, 3Π, 3Δ, 1Σ, 1Π, 1Δ), and Ar2-Ag+ (X1Σg, 3Σg, 3Πg, 3Δg, 1Σg, 1Πg, 1Δg) complexes, using the CCSD(T) and MR-CISD + Q methods, to aid in their experimental characterizations.

The genetic basis for cognitive ability, memory, and depression symptomatology in middle-aged and elderly chinese twins.

PubMed

Xu, Chunsheng; Sun, Jianping; Ji, Fuling; Tian, Xiaocao; Duan, Haiping; Zhai, Yaoming; Wang, Shaojie; Pang, Zengchang; Zhang, Dongfeng; Zhao, Zhongtang; Li, Shuxia; Hjelmborg, Jacob V B; Christensen, Kaare; Tan, Qihua

2015-02-01

The genetic influences on aging-related phenotypes, including cognition and depression, have been well confirmed in the Western populations. We performed the first twin-based analysis on cognitive performance, memory and depression status in middle-aged and elderly Chinese twins, representing the world's largest and most rapidly aging population. The sample consisted of 384 twin pairs with a median age of 50 years. Cognitive function was measured using the Montreal Cognitive Assessment (MoCA) scale; memory was assessed using the revised Wechsler Adult Intelligence scale; depression symptomatology was evaluated by the self-reported 30-item Geriatric Depression (GDS-30)scale. Both univariate and multivariate twin models were fitted to the three phenotypes with full and nested models and compared to select the best fitting models. Univariate analysis showed moderate-to-high genetic influences with heritability 0.44 for cognition and 0.56 for memory. Multivariate analysis by the reduced Cholesky model estimated significant genetic (rG = 0.69) and unique environmental (rE = 0.25) correlation between cognitive ability and memory. The model also estimated weak but significant inverse genetic correlation for depression with cognition (-0.31) and memory (-0.28). No significant unique environmental correlation was found for depression with other two phenotypes. In conclusion, there can be a common genetic architecture for cognitive ability and memory that weakly correlates with depression symptomatology, but in the opposite direction.

Relations between Eastern Four Pillars Theory and Western Measures of Personality Traits

PubMed Central

Jung, Seung Ah

2015-01-01

Purpose The present study investigated the validity of personality classification using four pillars theory, a tradition in China and northeastern Asia. Materials and Methods Four pillars analyses were performed for 148 adults on the basis of their birth year, month, day, and hour. Participants completed two personality tests, the Korean version of Temperament and Character Inventory-Revised-Short Version (TCI) and the Korean Inventory of Interpersonal Problems; scores were correlated with four pillars classification elements. Mean difference tests (e.g., t-test, ANOVA) were compared with groups classified by four pillars index. Results There were no significant correlations between personality scale scores and total yin/yang number (i.e., the 8 heavenly or earthly stems), and no significant between-groups results for classifications by yin/yang day stem and the five elements. There were significant but weak (r=0.18-0.29) correlations between the five elements and personality scale scores. For the six gods and personality scales, there were significant but weak (r=0.18-0.25) correlations. Features predicted by four pillars theory were most consistent when participants were grouped according to the yin/yang of the day stem and dominance of yin/yang numbers in the eight heavenly or earthly stems. Conclusion Although the major criteria of four pillars theory were not independently correlated with personality scale scores, correlations emerged when participants were grouped according to the composite yin/yang variable. Our results suggest the utility of four pillars theory (beyond fortune telling or astrology) for classifying personality traits and making behavioral predictions. PMID:25837175

Linear-scaling explicitly correlated treatment of solids: periodic local MP2-F12 method.

PubMed

Usvyat, Denis

2013-11-21

Theory and implementation of the periodic local MP2-F12 method in the 3*A fixed-amplitude ansatz is presented. The method is formulated in the direct space, employing local representation for the occupied, virtual, and auxiliary orbitals in the form of Wannier functions (WFs), projected atomic orbitals (PAOs), and atom-centered Gaussian-type orbitals, respectively. Local approximations are introduced, restricting the list of the explicitly correlated pairs, as well as occupied, virtual, and auxiliary spaces in the strong orthogonality projector to the pair-specific domains on the basis of spatial proximity of respective orbitals. The 4-index two-electron integrals appearing in the formalism are approximated via the direct-space density fitting technique. In this procedure, the fitting orbital spaces are also restricted to local fit-domains surrounding the fitted densities. The formulation of the method and its implementation exploits the translational symmetry and the site-group symmetries of the WFs. Test calculations are performed on LiH crystal. The results show that the periodic LMP2-F12 method substantially accelerates basis set convergence of the total correlation energy, and even more so the correlation energy differences. The resulting energies are quite insensitive to the resolution-of-the-identity domain sizes and the quality of the auxiliary basis sets. The convergence with the orbital domain size is somewhat slower, but still acceptable. Moreover, inclusion of slightly more diffuse functions, than those usually used in the periodic calculations, improves the convergence of the LMP2-F12 correlation energy with respect to both the size of the PAO-domains and the quality of the orbital basis set. At the same time, the essentially diffuse atomic orbitals from standard molecular basis sets, commonly utilized in molecular MP2-F12 calculations, but problematic in the periodic context, are not necessary for LMP2-F12 treatment of crystals.

Correlations between cerebral glucose metabolism and neuropsychological test performance in nonalcoholic cirrhotics.

PubMed

Lockwood, Alan H; Weissenborn, Karin; Bokemeyer, Martin; Tietge, U; Burchert, Wolfgang

2002-03-01

Many cirrhotics have abnormal neuropsychological test scores. To define the anatomical-physiological basis for encephalopathy in nonalcoholic cirrhotics, we performed resting-state fluorodeoxyglucose positron emission tomographic scans and administered a neuropsychological test battery to 18 patients and 10 controls. Statistical parametric mapping correlated changes in regional glucose metabolism with performance on the individual tests and a composite battery score. In patients without overt encephalopathy, poor performance correlated with reductions in metabolism in the anterior cingulate. In all patients, poor performance on the battery was positively correlated (p < 0.001) with glucose metabolism in bifrontal and biparietal regions of the cerebral cortex and negatively correlated with metabolism in hippocampal, lingual, and fusiform gyri and the posterior putamen. Similar patterns of abnormal metabolism were found when comparing the patients to 10 controls. Metabolic abnormalities in the anterior attention system and association cortices mediating executive and integrative function form the pathophysiological basis for mild hepatic encephalopathy.

Use of Two-Body Correlated Basis Functions with van der Waals Interaction to Study the Shape-Independent Approximation for a Large Number of Trapped Interacting Bosons

NASA Astrophysics Data System (ADS)

Lekala, M. L.; Chakrabarti, B.; Das, T. K.; Rampho, G. J.; Sofianos, S. A.; Adam, R. M.; Haldar, S. K.

2017-05-01

We study the ground-state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small (˜ 3) to very large (˜ 10^7) particle numbers. We use the two-body correlated basis functions and the shape-dependent van der Waals interaction in our many-body calculations. We present an exhaustive study of the effect of inter-atomic correlations and the accuracy of the mean-field equations considering a wide range of particle numbers. We calculate the ground-state energy and the one-body density for different values of the van der Waals parameter C6. We compare our results with those of the modified Gross-Pitaevskii results, the correlated Hartree hypernetted-chain equations (which also utilize the two-body correlated basis functions), as well as of the diffusion Monte Carlo for hard sphere interactions. We observe the effect of the attractive tail of the van der Waals potential in the calculations of the one-body density over the truly repulsive zero-range potential as used in the Gross-Pitaevskii equation and discuss the finite-size effects. We also present the low-lying collective excitations which are well described by a hydrodynamic model in the large particle limit.

Hyperpolarizability of H 2O revisited: accurate estimate of the basis set limit and the size of electron correlation effects

NASA Astrophysics Data System (ADS)

Maroulis, George

1998-06-01

A large (18s 13p 8d 5f / 12s 7p 3d 2f) basis set consisting of 256 uncontracted gaussian-type functions is expected to yield values near the Hartree-Fock limit for the static hyperpolarizability of H 2O: βzxx=-9.40, βzyy=-1.35, βzzz=-7.71 and β¯=-11.07 for βαβγ ( e3a03Eh-2) and γxxxx=569, γyyyy=1422, γzzzz=907, γxxyy=338, γyyzz=389, γzzxx=287 and γ¯=985 for γαβγδ ( e4a04Eh-3) at the experimental equilibrium geometry (with z as the C 2 axis, molecule on the xz plane). The respective electron correlation corrections obtained with the single, double and perturbatively linked triple excitations coupled-cluster method and a [9s 6p 6d 3f / 6s 4p 2d 1f] basis set are βzxx=-0.45, βzyy=-4.19, βzzz=-6.09, β¯=-6.44 and γxxxx=267, γyyyy=1228, γzzzz=574, γxxyy=295, γyyzz=322, γzzxx=152, γ¯=721 . For the static limit we propose β¯=-17.5±0.3 e3a03Eh-2 and γ¯=(171±6)×10 1e4a04Eh-3, in near agreement with the experimental findings of β¯=-19.2±0.9 e3a03Eh-2 and γ¯=1800±150 e4a04Eh-3 deduced from EFISH measurements at 1064 nm by Kaatz et al. [P. Kaatz, E.A. Donley, D.P. Shelton, J. Chem. Phys. 108 (1998) 849].

A promising tool to achieve chemical accuracy for density functional theory calculations on Y-NO homolysis bond dissociation energies.

PubMed

Li, Hong Zhi; Hu, Li Hong; Tao, Wei; Gao, Ting; Li, Hui; Lu, Ying Hua; Su, Zhong Min

2012-01-01

A DFT-SOFM-RBFNN method is proposed to improve the accuracy of DFT calculations on Y-NO (Y = C, N, O, S) homolysis bond dissociation energies (BDE) by combining density functional theory (DFT) and artificial intelligence/machine learning methods, which consist of self-organizing feature mapping neural networks (SOFMNN) and radial basis function neural networks (RBFNN). A descriptor refinement step including SOFMNN clustering analysis and correlation analysis is implemented. The SOFMNN clustering analysis is applied to classify descriptors, and the representative descriptors in the groups are selected as neural network inputs according to their closeness to the experimental values through correlation analysis. Redundant descriptors and intuitively biased choices of descriptors can be avoided by this newly introduced step. Using RBFNN calculation with the selected descriptors, chemical accuracy (≤1 kcal·mol(-1)) is achieved for all 92 calculated organic Y-NO homolysis BDE calculated by DFT-B3LYP, and the mean absolute deviations (MADs) of the B3LYP/6-31G(d) and B3LYP/STO-3G methods are reduced from 4.45 and 10.53 kcal·mol(-1) to 0.15 and 0.18 kcal·mol(-1), respectively. The improved results for the minimal basis set STO-3G reach the same accuracy as those of 6-31G(d), and thus B3LYP calculation with the minimal basis set is recommended to be used for minimizing the computational cost and to expand the applications to large molecular systems. Further extrapolation tests are performed with six molecules (two containing Si-NO bonds and two containing fluorine), and the accuracy of the tests was within 1 kcal·mol(-1). This study shows that DFT-SOFM-RBFNN is an efficient and highly accurate method for Y-NO homolysis BDE. The method may be used as a tool to design new NO carrier molecules.

A Promising Tool to Achieve Chemical Accuracy for Density Functional Theory Calculations on Y-NO Homolysis Bond Dissociation Energies

PubMed Central

Li, Hong Zhi; Hu, Li Hong; Tao, Wei; Gao, Ting; Li, Hui; Lu, Ying Hua; Su, Zhong Min

2012-01-01

A DFT-SOFM-RBFNN method is proposed to improve the accuracy of DFT calculations on Y-NO (Y = C, N, O, S) homolysis bond dissociation energies (BDE) by combining density functional theory (DFT) and artificial intelligence/machine learning methods, which consist of self-organizing feature mapping neural networks (SOFMNN) and radial basis function neural networks (RBFNN). A descriptor refinement step including SOFMNN clustering analysis and correlation analysis is implemented. The SOFMNN clustering analysis is applied to classify descriptors, and the representative descriptors in the groups are selected as neural network inputs according to their closeness to the experimental values through correlation analysis. Redundant descriptors and intuitively biased choices of descriptors can be avoided by this newly introduced step. Using RBFNN calculation with the selected descriptors, chemical accuracy (≤1 kcal·mol−1) is achieved for all 92 calculated organic Y-NO homolysis BDE calculated by DFT-B3LYP, and the mean absolute deviations (MADs) of the B3LYP/6-31G(d) and B3LYP/STO-3G methods are reduced from 4.45 and 10.53 kcal·mol−1 to 0.15 and 0.18 kcal·mol−1, respectively. The improved results for the minimal basis set STO-3G reach the same accuracy as those of 6-31G(d), and thus B3LYP calculation with the minimal basis set is recommended to be used for minimizing the computational cost and to expand the applications to large molecular systems. Further extrapolation tests are performed with six molecules (two containing Si-NO bonds and two containing fluorine), and the accuracy of the tests was within 1 kcal·mol−1. This study shows that DFT-SOFM-RBFNN is an efficient and highly accurate method for Y-NO homolysis BDE. The method may be used as a tool to design new NO carrier molecules. PMID:22942689

Linear scaling computation of the Fock matrix. VI. Data parallel computation of the exchange-correlation matrix

NASA Astrophysics Data System (ADS)

Gan, Chee Kwan; Challacombe, Matt

2003-05-01

Recently, early onset linear scaling computation of the exchange-correlation matrix has been achieved using hierarchical cubature [J. Chem. Phys. 113, 10037 (2000)]. Hierarchical cubature differs from other methods in that the integration grid is adaptive and purely Cartesian, which allows for a straightforward domain decomposition in parallel computations; the volume enclosing the entire grid may be simply divided into a number of nonoverlapping boxes. In our data parallel approach, each box requires only a fraction of the total density to perform the necessary numerical integrations due to the finite extent of Gaussian-orbital basis sets. This inherent data locality may be exploited to reduce communications between processors as well as to avoid memory and copy overheads associated with data replication. Although the hierarchical cubature grid is Cartesian, naive boxing leads to irregular work loads due to strong spatial variations of the grid and the electron density. In this paper we describe equal time partitioning, which employs time measurement of the smallest sub-volumes (corresponding to the primitive cubature rule) to load balance grid-work for the next self-consistent-field iteration. After start-up from a heuristic center of mass partitioning, equal time partitioning exploits smooth variation of the density and grid between iterations to achieve load balance. With the 3-21G basis set and a medium quality grid, equal time partitioning applied to taxol (62 heavy atoms) attained a speedup of 61 out of 64 processors, while for a 110 molecule water cluster at standard density it achieved a speedup of 113 out of 128. The efficiency of equal time partitioning applied to hierarchical cubature improves as the grid work per processor increases. With a fine grid and the 6-311G(df,p) basis set, calculations on the 26 atom molecule α-pinene achieved a parallel efficiency better than 99% with 64 processors. For more coarse grained calculations, superlinear speedups are found to result from reduced computational complexity associated with data parallelism.

The Anharmonic Force Field of Ethylene, C2H4, by Means of Accurate Ab Initio Calculations

NASA Technical Reports Server (NTRS)

Martin, Jan M. L.; Lee, Timothy J.; Taylor, Peter R.; Francois, Jean-Pierre; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The quartic force field of ethylene, C2H4, has been calculated ab initio using augmented coupled cluster, CCSD(T), methods and correlation consistent basis sets of spdf quality. For the C-12 isotopomers C2H4, C2H3D, H2CCD2, cis-C2H2D2, trans-C2H2D2, C2HD3, and C2D4, all fundamentals could be reproduced to better than 10 per centimeter, except for three cases of severe Fermi type 1 resonance. The problem with these three bands is identified as a systematic overestimate of the Kiij Fermi resonance constants by a factor of two or more; if this is corrected for, the predicted fundamentals come into excellent agreement with experiment. No such systematic overestimate is seen for Fermi type 2 resonances. Our computed harmonic frequencies suggest a thorough revision of the accepted experimentally derived values. Our computed and empirically corrected re geometry differs substantially from experimentally derived values: both the predicted rz geometry and the ground-state rotational constants are, however, in excellent agreement with experiment, suggesting revision of the older values. Anharmonicity constants agree well with experiment for stretches, but differ substantially for stretch-bend interaction constants, due to equality constraints in the experimental analysis that do not hold. Improved criteria for detecting Fermi and Coriolis resonances are proposed and found to work well, contrary to the established method based on harmonic frequency differences that fails to detect several important resonances for C2H4 and its isotopomers. Surprisingly good results are obtained with a small spd basis at the CCSD(T) level. The well-documented strong basis set effect on the v8 out-of-plane motion is present to a much lesser extent when correlation-optimized polarization functions are used. Complete sets of anharmonic, rovibrational coupling, and centrifugal distortion constants for the isotopomers are available as supplementary material to the paper.

Focusing on situation-specific expectations in major depression as basis for behavioural experiments - Development of the Depressive Expectations Scale.

PubMed

Kube, Tobias; D'Astolfo, Lisa; Glombiewski, Julia A; Doering, Bettina K; Rief, Winfried

2017-09-01

Dysfunctional expectations are considered to be core features of various mental disorders. The aim of the study was to develop the Depressive Expectations Scale (DES) as a depression-specific measure for the assessment of dysfunctional expectations. Whereas previous research primarily focused on general cognitions and attitudes, the DES assesses 25 future-directed expectations (originally 75 items) which are situation-specific and falsifiable. To evaluate the psychometric properties of the DES, the scale was completed by 175 participants with and without severe depressive symptoms in an online survey. Participants additionally completed the Patient Health Questionnaire modules for depression (PHQ-9) and anxiety (GAD-7). People experiencing depressive symptoms were informed about the study with the help of self-help organizations. Reliability analyses indicated excellent internal consistency of the scale. An exploratory factor analyses revealed four factors: social rejection, social support, mood regulation, and ability to perform. The DES sum score strongly correlated with the severity of depressive symptoms. The DES sum score also significantly correlated with symptoms of generalized anxiety. The DES was shown to have excellent reliability; validity analyses were promising. As the DES items are situation-specific and falsifiable, they can be tested by the individual using behavioural experiments and may therefore facilitate cognitive restructuring. Thus, a structured assessment of patients' expectation with help of the DES can provide a basis for interventions within cognitive-behavioural treatment of depression. Assessing situation-specific expectations in patients experiencing depressive symptoms can provide a basis for the conduction of behavioural experiments to test patients' expectations. For the use of behavioural experiments, therapists should choose those dysfunctional expectations which a patient strongly agrees on. To modify patients' expectations, they should be exposed to situations where the discrepancy between patients' expectations and actual situational outcomes can be maximized. The Depressive Expectations Scale can be completed repeatedly to monitor a patient's progress within cognitive-behavioural treatment. © 2016 The British Psychological Society.

The Heats of Formation of GaCl3 and its Fragments

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

1998-01-01

The heats of formation of GaC13 and its fragments are computed. The geometries and frequencies are obtained at the B3LYP level. The CCSD(T) approach is used to solve the correlation problem. The effect of Ga 3d correlation is studied, and found to affect the bond energies by up to 1 kcal/mol. Both basis set extrapolation and bond functions are considered as ways to approach the basis set limit. Spin-orbit and scalar relativistic effects are also considered.

Spatio-temporal coordination among functional residues in protein

NASA Astrophysics Data System (ADS)

Dutta, Sutapa; Ghosh, Mahua; Chakrabarti, J.

2017-01-01

The microscopic basis of communication among the functional sites in bio-macromolecules is a fundamental challenge in uncovering their functions. We study the communication through temporal cross-correlation among the binding sites. We illustrate via Molecular Dynamics simulations the properties of the temporal cross-correlation between the dihedrals of a small protein, ubiquitin which participates in protein degradation in eukaryotes. We show that the dihedral angles of the residues possess non-trivial temporal cross-correlations with asymmetry with respect to exchange of the dihedrals, having peaks at low frequencies with time scales in nano-seconds and an algebraic tail with a universal exponent for large frequencies. We show the existence of path for temporally correlated degrees of freedom among the functional residues. We explain the qualitative features of the cross-correlations through a general mathematical model. The generality of our analysis suggests that temporal cross-correlation functions may provide convenient theoretical framework to understand bio-molecular functions on microscopic basis.

Basis sets for the calculation of core-electron binding energies

NASA Astrophysics Data System (ADS)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-05-01

Core-electron binding energies (CEBEs) computed within a Δ self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

Perceptual structure of adductor spasmodic dysphonia and its acoustic correlates.

PubMed

Cannito, Michael P; Doiuchi, Maki; Murry, Thomas; Woodson, Gayle E

2012-11-01

To examine the perceptual structure of voice attributes in adductor spasmodic dysphonia (ADSD) before and after botulinum toxin treatment and identify acoustic correlates of underlying perceptual factors. Reliability of perceptual judgments is considered in detail. Pre- and posttreatment trial with comparison to healthy controls, using single-blind randomized listener judgments of voice qualities, as well as retrospective comparison with acoustic measurements. Oral readings were recorded from 42 ADSD speakers before and after treatment as well as from their age- and sex-matched controls. Experienced judges listened to speech samples and rated attributes of overall voice quality, breathiness, roughness, and brokenness, using computer-implemented visual analog scaling. Data were adjusted for regression to the mean and submitted to principal components factor analysis. Acoustic waveforms, extracted from the reading samples, were analyzed and measurements correlated with perceptual factor scores. Four reliable perceptual variables of ADSD voice were effectively reduced to two underlying factors that corresponded to hyperadduction, most strongly associated with roughness, and hypoadduction, most strongly associated with breathiness. After treatment, the hyperadduction factor improved, whereas the hypoadduction factor worsened. Statistically significant (P<0.01) correlations were observed between perceived roughness and four acoustic measures, whereas breathiness correlated with aperiodicity and cepstral peak prominence (CPPs). This study supported a two-factor model of ADSD, suggesting perceptual characterization by both hyperadduction and hypoadduction before and after treatment. Responses of the factors to treatment were consistent with previous research. Correlations among perceptual and acoustic variables suggested that multiple acoustic features contributed to the overall impression of roughness. Although CPPs appears to be a partial correlate of perceived breathiness, a physical basis of this percept remained less clear. Copyright © 2012 The Voice Foundation. Published by Mosby, Inc. All rights reserved.

From plane waves to local Gaussians for the simulation of correlated periodic systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Booth, George H., E-mail: george.booth@kcl.ac.uk; Tsatsoulis, Theodoros; Grüneis, Andreas, E-mail: a.grueneis@fkf.mpg.de

2016-08-28

We present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of themore » basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.« less

A self-rating scale to measure tridoṣas in children

PubMed Central

Suchitra, S.P.; Nagendra, H.R.

2013-01-01

Background: Self – rating inventories to assess the Prakṛti (constitution) and personality have been developed and validated for adults. To analyze the effect of personality development programs on Prakṛti of the children, standardized scale is not available. Hence, present study was carried out to develop and standardize Caraka Child Personality inventory (CCPI). Materials and Methods: The 77- item CCPI scale was developed on the basis of translation of Sanskrit verses describing vātaja (a), pittaja (b) and kaphaja prakṛti (c) characteristics described in Ayurveda texts and by taking the opinions of 5 Ayurveda experts and psychologists. The scale was administered on children of the age group 8-12 years in New Generation National public school, Bangalore. Results: This inventory was named CCPI and showed excellent internal consistency. The Cronbach's alpha for A, B and C scales were 0.54, 0.64 and 0.64 respectively. The Split - Half reliability scores for A, B and C subscales were 0.64. 0.60 and 0.66 respectively. Factor validity coefficient Scores on each item was above 0.4. Scores on vātaja, pittaja and kaphaja scales were inversely correlated. Test-retest reliability scores for A,B and C scales were 0.87,0.88 and 0.89 respectively. The result of CCPI was compared with a parent rating scale Ayurveda Child Personality Inventory (ACPI). Subscales of CCPI correlated significantly highly (above 0.80) with subscales of ACPI which was done for the purpose of cross-validation with respect to ACPI. Conclusions: The prakṛti of the children can be measured consistently by this scale. Correlations with ACPI pointed toward concurrent validity. PMID:25284940

26 CFR 1.194-3 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-04-01

... Christmas trees. (b) Amortizable basis. The term amortizable basis means that portion of the basis of... United States which will contain trees in significant commercial quantities. The property may be a woodlot or other site but must consist of at least one acre which is planted with tree seedlings in the...

26 CFR 1.194-3 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-04-01

... Christmas trees. (b) Amortizable basis. The term amortizable basis means that portion of the basis of... United States which will contain trees in significant commercial quantities. The property may be a woodlot or other site but must consist of at least one acre which is planted with tree seedlings in the...

26 CFR 1.194-3 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-04-01

... Christmas trees. (b) Amortizable basis. The term amortizable basis means that portion of the basis of... United States which will contain trees in significant commercial quantities. The property may be a woodlot or other site but must consist of at least one acre which is planted with tree seedlings in the...

26 CFR 1.194-3 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-04-01

... Christmas trees. (b) Amortizable basis. The term amortizable basis means that portion of the basis of... United States which will contain trees in significant commercial quantities. The property may be a woodlot or other site but must consist of at least one acre which is planted with tree seedlings in the...

Correlation functions from a unified variational principle: Trial Lie groups

NASA Astrophysics Data System (ADS)

Balian, R.; Vénéroni, M.

2015-11-01

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie-Poisson structure. At second order, the variational expression for two-time correlation functions separates-as does its exact counterpart-the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.

Pathways for the OH + Br2 → HOBr + Br and HOBr + Br → HBr + BrO Reactions.

PubMed

Wang, Hongyan; Qiu, Yudong; Schaefer, Henry F

2016-02-11

The OH radical reaction with Br2 and the subsequent reaction HOBr + Br are of exceptional importance to atmospheric chemistry and environmental chemistry. The entrance complex, transition state, and exit complex for both reactions have been determined using the coupled-cluster method with single, double, and perturbative triple excitations CCSD(T) with correlation consistent basis sets up to size cc-pV5Z and cc-pV5Z-PP. Coupled cluster effects with full triples (CCSDT) and full quadruples (CCSDTQ) are explicitly investigated. Scalar relativistic effects, spin-orbit coupling, and zero-point vibrational energy corrections are evaluated. The results from the all-electron basis sets are compared with those from the effective core potential (ECP) pseudopotential (PP) basis sets. The results are consistent. The OH + Br2 reaction is predicted to be exothermic 4.1 ± 0.5 kcal/mol, compared to experiment, 3.9 ± 0.2 kcal/mol. The entrance complex HO···BrBr is bound by 2.2 ± 0.2 kcal/mol. The transition state lies similarly well below the reactants OH + Br2. The exit complex HOBr···Br is bound by 2.7 ± 0.6 kcal/mol relative to separated HOBr + Br. The endothermicity of the reaction HOBr + Br → HBr + BrO is 9.6 ± 0.7 kcal/mol, compared with experiment 8.7 ± 0.3 kcal/mol. For the more important reverse (exothermic) HBr + BrO reaction, the entrance complex BrO···HBr is bound by 1.8 ± 0.6 kcal/mol. The barrier for the HBr + BrO reaction is 6.8 ± 0.9 kcal/mol. The exit complex (Br···HOBr) for the HBr + BrO reaction is bound by 1.9 ± 0.2 kcal/mol with respect to the products HOBr + Br.

Mechanistic and kinetic study of the CH3CO + O2 reaction.

PubMed

Hou, Hua; Li, Aixiao; Hu, Hongyi; Li, Yuzhen; Li, Hui; Wang, Baoshan

2005-06-08

Potential-energy surface of the CH3CO + O2 reaction has been calculated by ab initio quantum chemistry methods. The geometries were optimized using the second-order Moller-Plesset theory (MP2) with the 6-311G(d,p) basis set and the coupled-cluster theory with single and double excitations (CCSD) with the correlation consistent polarized valence double zeta (cc-pVDZ) basis set. The relative energies were calculated using the Gaussian-3 second-order Moller-Plesset theory with the CCSD/cc-pVDZ geometries. Multireference self-consistent-field and MP2 methods were also employed using the 6-311G(d,p) and 6-311++G(3df,2p) basis sets. Both addition/elimination and direct abstraction mechanisms have been investigated. It was revealed that acetylperoxy radical [CH3C(O)OO] is the initial adduct and the formation of OH and alpha-lactone [CH2CO2(1A')] is the only energetically accessible decomposition channel. The other channels, e.g., abstraction, HO2 + CH2CO, O + CH3CO2, CO + CH3O2, and CO2 + CH3O, are negligible. Multichannel Rice-Ramsperger-Kassel-Marcus theory and transition state theory (E-resolved) were employed to calculate the overall and individual rate coefficients and the temperature and pressure dependences. Fairly good agreement between theory and experiments has been obtained without any adjustable parameters. It was concluded that at pressures below 3 Torr, OH and CH2CO2(1A') are the major nascent products of the oxidation of acetyl radicals, although CH2CO2(1A') might either undergo unimolecular decomposition to form the final products of CH2O + CO or react with OH and Cl to generate H2O and HCl. The acetylperoxy radicals formed by collisional stabilization are the major products at the elevated pressures. In atmosphere, the yield of acetylperoxy is nearly unity and the contribution of OH is only marginal.

Rapid changes in genetic architecture of behavioural syndromes following colonization of a novel environment.

PubMed

Karlsson Green, K; Eroukhmanoff, F; Harris, S; Pettersson, L B; Svensson, E I

2016-01-01

Behavioural syndromes, that is correlated behaviours, may be a result from adaptive correlational selection, but in a new environmental setting, the trait correlation might act as an evolutionary constraint. However, knowledge about the quantitative genetic basis of behavioural syndromes, and the stability and evolvability of genetic correlations under different ecological conditions, is limited. We investigated the quantitative genetic basis of correlated behaviours in the freshwater isopod Asellus aquaticus. In some Swedish lakes, A. aquaticus has recently colonized a novel habitat and diverged into two ecotypes, presumably due to habitat-specific selection from predation. Using a common garden approach and animal model analyses, we estimated quantitative genetic parameters for behavioural traits and compared the genetic architecture between the ecotypes. We report that the genetic covariance structure of the behavioural traits has been altered in the novel ecotype, demonstrating divergence in behavioural correlations. Thus, our study confirms that genetic correlations behind behaviours can change rapidly in response to novel selective environments. © 2015 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2015 European Society For Evolutionary Biology.

An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.

PubMed

Zhou, Shulan; Li, Zheng; Xie, Daiqian; Lin, Shi Ying; Guo, Hua

2009-05-14

A global potential-energy surface for the first excited electronic state of NH(2)(A(2)A(')) has been constructed by three-dimensional cubic spline interpolation of more than 20,000 ab initio points, which were calculated at the multireference configuration-interaction level with the Davidson correction using the augmented correlation-consistent polarized valence quadruple-zeta basis set. The (J=0) vibrational energy levels for the ground (X(2)A(")) and excited (A(2)A(')) electronic states of NH(2) were calculated on our potential-energy surfaces with the diagonal Renner-Teller terms. The results show a good agreement with the experimental vibrational frequencies of NH(2) and its isotopomers.

Ab initio/DFT/GIAO-CCSD(T) calculational study of the t-butyl cation: comparison of experimental data with structures, energetics, IR vibrational frequencies, and 13C NMR chemical shifts indicating preferred C(s) conformation.

PubMed

Rasul, Golam; Chen, Jonathan L; Prakash, G K Surya; Olah, George A

2009-06-18

The C(s) conformation of the tert-butyl cation 3 was established to be the preferred global energy minimum using a combination of ab initio, DFT, and CCSD(T) methodology with correlation-consistent basis sets. The potential energy surface of methyl rotation involving the C(3v), C(s), and C(3h) forms, however, in accord with previous studies, is quite flat. The computed IR absorptions of 3 indicate that it has the greatest degree of electron donation from C-H bonds into the C(+)-C bonds. The experimental (13)C NMR chemical shifts also agree very well with the experimental data.

Damping characteristics of damaged fiber composite components

NASA Technical Reports Server (NTRS)

Eberle, K.

1986-01-01

Defects in fiber composite components produce changes with respect to the vibrational characteristics of the material. These changes can be recognized in the form of a frequency shift or an alteration of the damping process. The present investigation is concerned with questions regarding the possibility of a utilization of the changes in suitable defect-detecting inspection procedures. A description is given of a method for measuring the damping characteristics of a specimen. This method provides a spectrum of the damping coefficients of the sample as a basis for a comprehensive evaluation of the damping behavior. The correlation between defects and change in the damping characteristics is demonstrated with the aid of results obtained in measurements involving specimens of carbon-fiber composites and a component consisting of glass-fiber-reinforced plastics.

The somatic genomic landscape of chromophobe renal cell carcinoma.

PubMed

Davis, Caleb F; Ricketts, Christopher J; Wang, Min; Yang, Lixing; Cherniack, Andrew D; Shen, Hui; Buhay, Christian; Kang, Hyojin; Kim, Sang Cheol; Fahey, Catherine C; Hacker, Kathryn E; Bhanot, Gyan; Gordenin, Dmitry A; Chu, Andy; Gunaratne, Preethi H; Biehl, Michael; Seth, Sahil; Kaipparettu, Benny A; Bristow, Christopher A; Donehower, Lawrence A; Wallen, Eric M; Smith, Angela B; Tickoo, Satish K; Tamboli, Pheroze; Reuter, Victor; Schmidt, Laura S; Hsieh, James J; Choueiri, Toni K; Hakimi, A Ari; Chin, Lynda; Meyerson, Matthew; Kucherlapati, Raju; Park, Woong-Yang; Robertson, A Gordon; Laird, Peter W; Henske, Elizabeth P; Kwiatkowski, David J; Park, Peter J; Morgan, Margaret; Shuch, Brian; Muzny, Donna; Wheeler, David A; Linehan, W Marston; Gibbs, Richard A; Rathmell, W Kimryn; Creighton, Chad J

2014-09-08

We describe the landscape of somatic genomic alterations of 66 chromophobe renal cell carcinomas (ChRCCs) on the basis of multidimensional and comprehensive characterization, including mtDNA and whole-genome sequencing. The result is consistent that ChRCC originates from the distal nephron compared with other kidney cancers with more proximal origins. Combined mtDNA and gene expression analysis implicates changes in mitochondrial function as a component of the disease biology, while suggesting alternative roles for mtDNA mutations in cancers relying on oxidative phosphorylation. Genomic rearrangements lead to recurrent structural breakpoints within TERT promoter region, which correlates with highly elevated TERT expression and manifestation of kataegis, representing a mechanism of TERT upregulation in cancer distinct from previously observed amplifications and point mutations. Copyright © 2014 Elsevier Inc. All rights reserved.

Nitrate Deposition to Surface Snow at Summit, Greenland, Following the 9 November 2000 Solar Proton Event

NASA Technical Reports Server (NTRS)

Duderstadt, Katharine A.; Dibb, Jack E.; Schwadron, Nathan A.; Spence, Harlan E.; Jackman, Charles Herbert; Randall, Cora E.; Solomon, Stanley C.; Mills, Michael J.

2014-01-01

This study considers whether spurious peaks in nitrate ions in snow sampled at Summit, Greenland from August 2000 to August 2002 are related to solar proton events. After identifying tropospheric sources of nitrate on the basis of correlations with sulfate, ammonium, sodium, and calcium, we use the three-dimensional global Whole Atmosphere Community Climate Model (WACCM) to examine unaccounted for nitrate spikes. Model calculations confirm that solar proton events significantly impact HOx, NOx, and O3 levels in the mesosphere and stratosphere during the weeks and months following the major 9 November 2000 solar proton event. However, SPE-enhanced NOy calculated within the atmospheric column is too small to account for the observed nitrate ion peaks in surface snow. Instead, our WACCM results suggest that nitrate spikes not readily accounted for by measurement correlations are likely of anthropogenic origin. These results, consistent with other recent studies, imply that nitrate spikes in ice cores are not suitable proxies for individual SPEs and motivate the need to identify alternative proxies.

Neural correlates of apathy in patients with neurodegenerative disorders, acquired brain injury, and psychiatric disorders.

PubMed

Kos, Claire; van Tol, Marie-José; Marsman, Jan-Bernard C; Knegtering, Henderikus; Aleman, André

2016-10-01

Apathy can be described as a loss of goal-directed purposeful behavior and is common in a variety of neurological and psychiatric disorders. Although previous studies investigated associations between abnormal brain functioning and apathy, it is unclear whether the neural basis of apathy is similar across different pathological conditions. The purpose of this systematic review was to provide an extensive overview of the neuroimaging literature on apathy including studies of various patient populations, and evaluate whether the current state of affairs suggest disorder specific or shared neural correlates of apathy. Results suggest that abnormalities within fronto-striatal circuits are most consistently associated with apathy across the different pathological conditions. Of note, abnormalities within the inferior parietal cortex were also linked to apathy, a region previously not included in neuroanatomical models of apathy. The variance in brain regions implicated in apathy may suggest that different routes towards apathy are possible. Future research should investigate possible alterations in different processes underlying goal-directed behavior, ranging from intention and goal-selection to action planning and execution. Copyright © 2016. Published by Elsevier Ltd.

Religious and spiritual beliefs, self-esteem, anxiety, and depression among nursing students.

PubMed

Papazisis, Georgios; Nicolaou, Panagiotis; Tsiga, Evangelia; Christoforou, Theodora; Sapountzi-Krepia, Despina

2014-06-01

Research of the role of religious belief and/or spirituality has been conducted on a wide range of health-related topics, across many disciplines, and in many countries. The purpose of this study was to determine the relationship between religious beliefs, self-esteem, anxiety, and depression in nursing students in Cyprus. One hundred and twenty-three nursing students were asked to complete a survey consisting of four self-report questionnaires (Beck Depression Inventory, State-Trait Anxiety Inventory, The Royal Free Interview for Religious and Spiritual Beliefs, and Rosenberg Self-esteem Scale). The lowest levels of depression were observed in the third and fourth study year. Normal self-esteem levels were found in the majority of the students (71.3%) and most of them perceived current stress at mild levels. No significant differences on the basis of sex were observed. The vast majority (98.2%) of the students stated a strong religious and/or a spiritual belief that was strongly positively correlated with increased self-esteem and negatively correlated with depression, current stress, and stress as personality trait. © 2013 Wiley Publishing Asia Pty Ltd.

Brain Modularity Mediates the Relation between Task Complexity and Performance

NASA Astrophysics Data System (ADS)

Ye, Fengdan; Yue, Qiuhai; Martin, Randi; Fischer-Baum, Simon; Ramos-Nuã+/-Ez, Aurora; Deem, Michael

Recent work in cognitive neuroscience has focused on analyzing the brain as a network, rather than a collection of independent regions. Prior studies taking this approach have found that individual differences in the degree of modularity of the brain network relate to performance on cognitive tasks. However, inconsistent results concerning the direction of this relationship have been obtained, with some tasks showing better performance as modularity increases, and other tasks showing worse performance. A recent theoretical model suggests that these inconsistencies may be explained on the grounds that high-modularity networks favor performance on simple tasks whereas low-modularity networks favor performance on complex tasks. The current study tests these predictions by relating modularity from resting-state fMRI to performance on a set of behavioral tasks. Complex and simple tasks were defined on the basis of whether they drew on executive attention. Consistent with predictions, we found a negative correlation between individuals' modularity and their performance on the complex tasks but a positive correlation with performance on the simple tasks. The results presented here provide a framework for linking measures of whole brain organization to cognitive processing.

Harassment in the workplace and the victimization of men.

PubMed

Einarsen, S; Raknes, B I

1997-01-01

Harassment and victimization among male workers were studied in a sample of 460 industrial workers, supervisors and managers within a Norwegian marine engineering industry. The results indicated that aggression and harassment are significant problems in this organizational setting. On a weekly basis, 7% of the men reported being subjected to at least one of the following behaviors from coworkers or supervisors: ridicule and insulting teasing, verbal abuse, rumors and gossips spread about themselves, offending remarks, recurring reminders on blunders, hostility or silence when entering a conversation, or the devaluing of one's effort and work. As many as 22% reported being subjected to one or more of these acts at least monthly. Although such acts and conducts are common and experienced by most organization members now and then, they may significantly impair psychological health and well-being as well as overall job satisfaction when occurring consistently and systematically. Significant correlations were found between exposure to harassment and both job satisfaction and psychological health and well-being. Strong correlations were found between exposure to harassment and dissatisfaction with co-worker interaction.

The order of three lowest-energy states of the six-electron harmonium at small force constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strasburger, Krzysztof

2016-06-21

The order of low-energy states of six-electron harmonium is uncertain in the case of strong correlation, which is not a desired situation for the model system being considered for future testing of approximate methods of quantum chemistry. The computational study of these states has been carried out at the frequency parameter ω = 0.01, using the variational method with the basis of symmetry-projected, explicitly correlated Gaussian (ECG) lobe functions. It has revealed that the six-electron harmonium at this confinement strength is an octahedral Wigner molecule, whose order of states is different than in the strong confinement regime and does notmore » agree with the earlier predictions. The results obtained for ω = 0.5 and 10 are consistent with the findings based on the Hund’s rules for the s{sup 2}p{sup 4} electron configuration. Substantial part of the computations has been carried out on the graphical processing units and the efficiency of these devices in calculation of the integrals over ECG functions has been compared with traditional processors.« less

Bivariate categorical data analysis using normal linear conditional multinomial probability model.

PubMed

Sun, Bingrui; Sutradhar, Brajendra

2015-02-10

Bivariate multinomial data such as the left and right eyes retinopathy status data are analyzed either by using a joint bivariate probability model or by exploiting certain odds ratio-based association models. However, the joint bivariate probability model yields marginal probabilities, which are complicated functions of marginal and association parameters for both variables, and the odds ratio-based association model treats the odds ratios involved in the joint probabilities as 'working' parameters, which are consequently estimated through certain arbitrary 'working' regression models. Also, this later odds ratio-based model does not provide any easy interpretations of the correlations between two categorical variables. On the basis of pre-specified marginal probabilities, in this paper, we develop a bivariate normal type linear conditional multinomial probability model to understand the correlations between two categorical variables. The parameters involved in the model are consistently estimated using the optimal likelihood and generalized quasi-likelihood approaches. The proposed model and the inferences are illustrated through an intensive simulation study as well as an analysis of the well-known Wisconsin Diabetic Retinopathy status data. Copyright © 2014 John Wiley & Sons, Ltd.

Ionic structures and transport properties of hot dense W and U plasmas

NASA Astrophysics Data System (ADS)

Hou, Yong; Yuan, Jianmin

2016-10-01

We have combined the average-atom model with the hyper-netted chain approximation (AAHNC) to describe the electronic and ionic structure of uranium and tungsten in the hot dense matter regime. When the electronic structure is described within the average-atom model, the effects of others ions on the electronic structure are considered by the correlation functions. And the ionic structure is calculated though using the hyper-netted chain (HNC) approximation. The ion-ion pair potential is calculated using the modified Gordon-Kim model based on the electronic density distribution in the temperature-depended density functional theory. And electronic and ionic structures are determined self-consistently. On the basis of the ion-ion pair potential, we perform the classical (CMD) and Langevin (LMD) molecular dynamics to simulate the ionic transport properties, such as ionic self-diffusion and shear viscosity coefficients, through the ionic velocity correlation functions. Due that the free electrons become more and more with increasing the plasma temperature, the influence of the electron-ion collisions on the transport properties become more and more important.

Whole organ, venation and epidermal cell morphological variations are correlated in the leaves of Arabidopsis mutants.

PubMed

Pérez-Pérez, José Manuel; Rubio-Díaz, Silvia; Dhondt, Stijn; Hernández-Romero, Diana; Sánchez-Soriano, Joaquín; Beemster, Gerrit T S; Ponce, María Rosa; Micol, José Luis

2011-12-01

Despite the large number of genes known to affect leaf shape or size, we still have a relatively poor understanding of how leaf morphology is established. For example, little is known about how cell division and cell expansion are controlled and coordinated within a growing leaf to eventually develop into a laminar organ of a definite size. To obtain a global perspective of the cellular basis of variations in leaf morphology at the organ, tissue and cell levels, we studied a collection of 111 non-allelic mutants with abnormally shaped and/or sized leaves, which broadly represent the mutational variations in Arabidopsis thaliana leaf morphology not associated with lethality. We used image-processing techniques on these mutants to quantify morphological parameters running the gamut from the palisade mesophyll and epidermal cells to the venation, whole leaf and rosette levels. We found positive correlations between epidermal cell size and leaf area, which is consistent with long-standing Avery's hypothesis that the epidermis drives leaf growth. In addition, venation parameters were positively correlated with leaf area, suggesting that leaf growth and vein patterning share some genetic controls. Positional cloning of the genes affected by the studied mutations will eventually establish functional links between genotypes, molecular functions, cellular parameters and leaf phenotypes. © 2011 Blackwell Publishing Ltd.

Neural Basis of Emotional Decision Making in Trait Anxiety

PubMed Central

Xu, Pengfei; Gu, Ruolei; Broster, Lucas S.; Wu, Runguo; Van Dam, Nicholas T.; Jiang, Yang; Fan, Jin

2013-01-01

Although trait anxiety has been associated with risk decision making, whether it is related to risk per se or to the feeling of the risk, as well as the underlying neurocognitive mechanisms, remains unclear. Using a decision-making task with a manipulation of frame (i.e., written description of options as a potential gain or loss) and functional magnetic resonance imaging, we investigated the neurocognitive relationship between trait anxiety and decision making. The classic framing effect was observed: participants chose the safe option when it was described as a potential gain, but they avoided the same option when it was described as a potential loss. Most importantly, trait anxiety was positively correlated with this behavioral bias. Trait anxiety was also positively correlated with amygdala-based “emotional” system activation and its coupling with the ventromedial prefrontal cortex (vmPFC) when decisions were consistent with the framing effect, but negatively correlated with the dorsal anterior cingulate cortex (dACC)-based “analytic” system activation and its connectivity to the vmPFC when decisions ran counter to the framing effect. Our findings suggest that trait anxiety is not associated with subjective risk preference but an evaluative bias of emotional information in decision making, underpinned by a hyperactive emotional system and a hypoactive analytic system in the brain. PMID:24259585

Neural basis of emotional decision making in trait anxiety.

PubMed

Xu, Pengfei; Gu, Ruolei; Broster, Lucas S; Wu, Runguo; Van Dam, Nicholas T; Jiang, Yang; Fan, Jin; Luo, Yue-jia

2013-11-20

Although trait anxiety has been associated with risk decision making, whether it is related to risk per se or to the feeling of the risk, as well as the underlying neurocognitive mechanisms, remains unclear. Using a decision-making task with a manipulation of frame (i.e., written description of options as a potential gain or loss) and functional magnetic resonance imaging, we investigated the neurocognitive relationship between trait anxiety and decision making. The classic framing effect was observed: participants chose the safe option when it was described as a potential gain, but they avoided the same option when it was described as a potential loss. Most importantly, trait anxiety was positively correlated with this behavioral bias. Trait anxiety was also positively correlated with amygdala-based "emotional" system activation and its coupling with the ventromedial prefrontal cortex (vmPFC) when decisions were consistent with the framing effect, but negatively correlated with the dorsal anterior cingulate cortex (dACC)-based "analytic" system activation and its connectivity to the vmPFC when decisions ran counter to the framing effect. Our findings suggest that trait anxiety is not associated with subjective risk preference but an evaluative bias of emotional information in decision making, underpinned by a hyperactive emotional system and a hypoactive analytic system in the brain.

Midbond basis functions for weakly bound complexes

NASA Astrophysics Data System (ADS)

Shaw, Robert A.; Hill, J. Grant

2018-06-01

Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedied by placing a small number of functions in the region between molecules in the complex. We present compact sets of optimised midbond functions for a range of complexes involving noble gases, alkali metals and small molecules for use in high accuracy coupled -cluster calculations, along with a more robust procedure for their optimisation. It is shown that excellent results are possible with double-zeta quality orbital basis sets when a few midbond functions are added, improving both the interaction energy and the equilibrium bond lengths of a series of noble gas dimers by 47% and 8%, respectively. When used in conjunction with explicitly correlated methods, near complete basis set limit accuracy is readily achievable at a fraction of the cost that using a large basis would entail. General purpose auxiliary sets are developed to allow explicitly correlated midbond function studies to be carried out, making it feasible to perform very high accuracy calculations on weakly bound complexes.

Electron correlation by polarization of interacting densities

NASA Astrophysics Data System (ADS)

Whitten, Jerry L.

2017-02-01

Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize dynamically, thereby reducing the magnitude of the interaction. Exchange integrals of molecular orbitals are not correlated. The modified Coulomb interactions are used in single-determinant or configuration interaction calculations. The objective is to account for dynamical correlation effects without explicitly introducing higher spherical harmonic functions into the molecular orbital basis. Molecular orbital densities are decomposed into a distribution of spherical components that conserve the charge and each of the interacting components is considered as a two-electron wavefunction embedded in the system acted on by an average field Hamiltonian plus r12-1. A method of avoiding redundancy is described. Applications to atoms, negative ions, and molecules representing different types of bonding and spin states are discussed.

The Internet Gaming Disorder Scale.

PubMed

Lemmens, Jeroen S; Valkenburg, Patti M; Gentile, Douglas A

2015-06-01

Recently, the American Psychiatric Association included Internet gaming disorder (IGD) in the appendix of the 5th edition of the Diagnostic and Statistical Manual of Mental Disorders (DSM-5). The main aim of the current study was to test the reliability and validity of 4 survey instruments to measure IGD on the basis of the 9 criteria from the DSM-5: a long (27-item) and short (9-item) polytomous scale and a long (27-item) and short (9-item) dichotomous scale. The psychometric properties of these scales were tested among a representative sample of 2,444 Dutch adolescents and adults, ages 13-40 years. Confirmatory factor analyses demonstrated that the structural validity (i.e., the dimensional structure) of all scales was satisfactory. Both types of assessment (polytomous and dichotomous) were also reliable (i.e., internally consistent) and showed good criterion-related validity, as indicated by positive correlations with time spent playing games, loneliness, and aggression and negative correlations with self-esteem, prosocial behavior, and life satisfaction. The dichotomous 9-item IGD scale showed solid psychometric properties and was the most practical scale for diagnostic purposes. Latent class analysis of this dichotomous scale indicated that 3 groups could be discerned: normal gamers, risky gamers, and disordered gamers. On the basis of the number of people in this last group, the prevalence of IGD among 13- through 40-year-olds in the Netherlands is approximately 4%. If the DSM-5 threshold for diagnosis (experiencing 5 or more criteria) is applied, the prevalence of disordered gamers is more than 5%. (c) 2015 APA, all rights reserved).

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

PubMed Central

2017-01-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac–Coulomb and Dirac–Coulomb–Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved. PMID:28595411

Relationship between lysosomal membrane destabilization and chemical body burden in eastern oysters (Crassostrea virginica) from Galveston Bay, Texas, USA.

PubMed

Hwang, Hyun-Min; Wade, Terry L; Sericano, Jose L

2002-06-01

Lysosomal destabilization was measured by using hemocytes of eastern oysters (Crassostrea virginica) collected along a chemical concentration gradient in Galveston Bay, Texas, USA. Results of the lysosomal response were compared to concentrations of organic compounds and trace elements in oyster tissue. Concentrations (on a dry-wt basis) ranged from 288 to 2,390 ng/g for polycyclic aromatic hydrocarbons (PAHs), 38 to 877 ng Sn/g for tri-n-butyltin (TBT), 60 to 562 ng/g for polyclorinated biphenyls (PCBs), and 7 to 71 ng/g for total DDT. Trace element concentrations (on a dry-wt basis) ranged from 1.1 to 4.0 microg/g for Cd, 105 to 229 microg/g for Cu, 212 to 868 microg/g for Al, and 1,200 to 8,180 microg/g for Zn. The percentage of destabilized lysosomes ranged from 34 to 81%. A significant positive correlation (p < 0.05) was observed between lysosomal destabilization and body burden of organic compounds (PAHs, PCBs, TBT, and chlorinated pesticides). No significant correlation was found between metal concentrations and lysosomal destabilization. Based on lysosomal destabilization, the study sites in Galveston Bay can be placed in one of three groups: healthy (Hanna Reef and Confederate Bay), moderately damaged (Offats Bayou and Todd's Dump), and highly damaged (Yacht Club and Ship Channel). Lysosomal destabilization that is consistent with toxic chemical body burdens supports previous observations that lysosomal membranes are damaged by toxic chemicals and indicates that this method can serve as an early screening tool to assess overall ecosystem health by using oysters.

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

NASA Astrophysics Data System (ADS)

Jäger, Benjamin; Bich, Eckard

2017-06-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac-Coulomb and Dirac-Coulomb-Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved.

Design of compactly supported wavelet to match singularities in medical images

NASA Astrophysics Data System (ADS)

Fung, Carrson C.; Shi, Pengcheng

2002-11-01

Analysis and understanding of medical images has important clinical values for patient diagnosis and treatment, as well as technical implications for computer vision and pattern recognition. One of the most fundamental issues is the detection of object boundaries or singularities, which is often the basis for further processes such as organ/tissue recognition, image registration, motion analysis, measurement of anatomical and physiological parameters, etc. The focus of this work involved taking a correlation based approach toward edge detection, by exploiting some of desirable properties of wavelet analysis. This leads to the possibility of constructing a bank of detectors, consisting of multiple wavelet basis functions of different scales which are optimal for specific types of edges, in order to optimally detect all the edges in an image. Our work involved developing a set of wavelet functions which matches the shape of the ramp and pulse edges. The matching algorithm used focuses on matching the edges in the frequency domain. It was proven that this technique could create matching wavelets applicable at all scales. Results have shown that matching wavelets can be obtained for the pulse edge while the ramp edge requires another matching algorithm.

Mapping of Ionomic Traits in Mimulus guttatus Reveals Mo and Cd QTLs That Colocalize with MOT1 Homologues

PubMed Central

Lowry, David B.; Sheng, Calvin C.; Zhu, Zhirui; Juenger, Thomas E.; Lahner, Brett; Salt, David E.; Willis, John H.

2012-01-01

Natural variation in the regulation of the accumulation of mineral nutrients and trace elements in plant tissues is crucial to plant metabolism, development, and survival across different habitats. Studies of the genetic basis of natural variation in nutrient metabolism have been facilitated by the development of ionomics. Ionomics is a functional genomic approach for the identification of the genes and gene networks that regulate the elemental composition, or ionome, of an organism. In this study, we evaluated the genetic basis of divergence in elemental composition between an inland annual and a coastal perennial accession of Mimulus guttatus using a recombinant inbred line (RIL) mapping population. Out of 20 elements evaluated, Mo and Cd were the most divergent in accumulation between the two accessions and were highly genetically correlated in the RILs across two replicated experiments. We discovered two major quantitative trait loci (QTL) for Mo accumulation, the largest of which consistently colocalized with a QTL for Cd accumulation. Interestingly, both Mo QTLs also colocalized with the two M. guttatus homologues of MOT1, the only known plant transporter to be involved in natural variation in molybdate uptake. PMID:22292026

Extraction of human gait signatures: an inverse kinematic approach using Groebner basis theory applied to gait cycle analysis

NASA Astrophysics Data System (ADS)

Barki, Anum; Kendricks, Kimberly; Tuttle, Ronald F.; Bunker, David J.; Borel, Christoph C.

2013-05-01

This research highlights the results obtained from applying the method of inverse kinematics, using Groebner basis theory, to the human gait cycle to extract and identify lower extremity gait signatures. The increased threat from suicide bombers and the force protection issues of today have motivated a team at Air Force Institute of Technology (AFIT) to research pattern recognition in the human gait cycle. The purpose of this research is to identify gait signatures of human subjects and distinguish between subjects carrying a load to those subjects without a load. These signatures were investigated via a model of the lower extremities based on motion capture observations, in particular, foot placement and the joint angles for subjects affected by carrying extra load on the body. The human gait cycle was captured and analyzed using a developed toolkit consisting of an inverse kinematic motion model of the lower extremity and a graphical user interface. Hip, knee, and ankle angles were analyzed to identify gait angle variance and range of motion. Female subjects exhibited the most knee angle variance and produced a proportional correlation between knee flexion and load carriage.

A new ab initio potential energy surface for the NH-He complex

NASA Astrophysics Data System (ADS)

Ramachandran, R.; Kłos, J.; Lique, F.

2018-02-01

We present a new three-dimensional potential energy surface (PES) for the NH(X3Σ-)-He van der Waals system, which explicitly takes into account the NH vibrational motion. The NH-He PES was obtained using the open-shell single- and double-excitation coupled cluster approach with non-iterative perturbational treatment of triple excitations. The augmented correlation-consistent aug-cc-pVXZ (X = Q, 5, 6) basis sets were employed, and the energies obtained were then extrapolated to the complete basis set limit. Using this new PES, we have studied the spectroscopy of the NH-He complex and we have determined a new rotational constant that agrees well with the available experimental data. Collisional excitation of NH(X3Σ-) by He was also studied at the close-coupling level. Calculations of the collisional excitation cross sections of the fine-structure levels of NH by He were performed for energies up to 3500 cm-1, which yield, after thermal average, rate coefficients up to 350 K. The calculated rate coefficients are compared with available experimental measurements at room temperature, and a reasonably good agreement is found between experimental and theoretical data.

Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route.

PubMed

Penocchio, Emanuele; Piccardo, Matteo; Barone, Vincenzo

2015-10-13

The B2PLYP double hybrid functional, coupled with the correlation-consistent triple-ζ cc-pVTZ (VTZ) basis set, has been validated in the framework of the semiexperimental (SE) approach for deriving accurate equilibrium structures of molecules containing up to 15 atoms. A systematic comparison between new B2PLYP/VTZ results and several equilibrium SE structures previously determined at other levels, in particular B3LYP/SNSD and CCSD(T) with various basis sets, has put in evidence the accuracy and the remarkable stability of such model chemistry for both equilibrium structures and vibrational corrections. New SE equilibrium structures for phenylacetylene, pyruvic acid, peroxyformic acid, and phenyl radical are discussed and compared with literature data. Particular attention has been devoted to the discussion of systems for which lack of sufficient experimental data prevents a complete SE determination. In order to obtain an accurate equilibrium SE structure for these situations, the so-called templating molecule approach is discussed and generalized with respect to our previous work. Important applications are those involving biological building blocks, like uracil and thiouracil. In addition, for more general situations the linear regression approach has been proposed and validated.

A full-dimensional ab initio potential energy surface and rovibrational energies of the Ar–HF complex

NASA Astrophysics Data System (ADS)

Huang, Jing; Zhou, Yanzi; Xie, Daiqian

2018-04-01

We report a new full-dimensional ab initio potential energy surface for the Ar-HF van der Waals complex at the level of coupled-cluster singles and doubles with noniterative inclusion of connected triples levels [CCSD(T)] using augmented correlation-consistent quintuple-zeta basis set (aV5Z) plus bond functions. Full counterpoise correction was employed to correct the basis-set superposition error. The hypersurface was fitted using artificial neural network method with a root mean square error of 0.1085 cm-1 for more than 8000 ab initio points. The complex was found to prefer a linear Ar-H-F equilibrium structure. The three-dimensional discrete variable representation method and the Lanczos propagation algorithm were then employed to calculate the rovibrational states without separating inter- and intra- molecular nuclear motions. The calculated vibrational energies of Ar-HF differ from the experiment values within about 1 cm-1 on the first four HF vibrational states, and the predicted pure rotational energies on (0000) and (1000) vibrational states are deviated from the observed value by about 1%, which shows the accuracy of our new PES.

Hadamard multimode optical imaging transceiver

DOEpatents

Cooke, Bradly J; Guenther, David C; Tiee, Joe J; Kellum, Mervyn J; Olivas, Nicholas L; Weisse-Bernstein, Nina R; Judd, Stephen L; Braun, Thomas R

2012-10-30

Disclosed is a method and system for simultaneously acquiring and producing results for multiple image modes using a common sensor without optical filtering, scanning, or other moving parts. The system and method utilize the Walsh-Hadamard correlation detection process (e.g., functions/matrix) to provide an all-binary structure that permits seamless bridging between analog and digital domains. An embodiment may capture an incoming optical signal at an optical aperture, convert the optical signal to an electrical signal, pass the electrical signal through a Low-Noise Amplifier (LNA) to create an LNA signal, pass the LNA signal through one or more correlators where each correlator has a corresponding Walsh-Hadamard (WH) binary basis function, calculate a correlation output coefficient for each correlator as a function of the corresponding WH binary basis function in accordance with Walsh-Hadamard mathematical principles, digitize each of the correlation output coefficient by passing each correlation output coefficient through an Analog-to-Digital Converter (ADC), and performing image mode processing on the digitized correlation output coefficients as desired to produce one or more image modes. Some, but not all, potential image modes include: multi-channel access, temporal, range, three-dimensional, and synthetic aperture.

Polarized atomic orbitals for self-consistent field electronic structure calculations

NASA Astrophysics Data System (ADS)

Lee, Michael S.; Head-Gordon, Martin

1997-12-01

We present a new self-consistent field approach which, given a large "secondary" basis set of atomic orbitals, variationally optimizes molecular orbitals in terms of a small "primary" basis set of distorted atomic orbitals, which are simultaneously optimized. If the primary basis is taken as a minimal basis, the resulting functions are termed polarized atomic orbitals (PAO's) because they are valence (or core) atomic orbitals which have distorted or polarized in an optimal way for their molecular environment. The PAO's derive their flexibility from the fact that they are formed from atom-centered linear-combinations of the larger set of secondary atomic orbitals. The variational conditions satisfied by PAO's are defined, and an iterative method for performing a PAO-SCF calculation is introduced. We compare the PAO-SCF approach against full SCF calculations for the energies, dipoles, and molecular geometries of various molecules. The PAO's are potentially useful for studying large systems that are currently intractable with larger than minimal basis sets, as well as offering potential interpretative benefits relative to calculations in extended basis sets.

Development and validation of a questionnaire assessing the perceived control in health care among older adults with care needs in the Netherlands.

PubMed

Claassens, L; Terwee, C B; Deeg, D J H; Broese van Groenou, M I; Widdershoven, G A M; Huisman, M

2016-04-01

In response to the increased emphasis placed on older people's self-reliance in many welfare societies, we aimed to develop and validate a measurement instrument, assessing perceived control in health care among older adults with care needs. The target group consists of older people who live (semi-)independently and use professional health care, with or without informal care. Phase I (development) of the study consisted of the construction of the instrument based on the input from a variety of stakeholders. Phase II (validation) entailed a quantitative study in a sample of 247 respondents selected from the Longitudinal Aging Study Amsterdam, to assess the instrument's construct validity (structural validity and hypotheses testing) and reliability (internal consistency). The questionnaire consists of 29 items, related to organizing professional care, communication with care professionals, health management in the home situation, planning (more) complex care in the future, and perceived support from the social network. Based on a factor analysis, we identified three subscales: (I.) 'perceived personal control in health care'; (II.) 'anticipated personal control regarding future health care'; and (III.) 'perceived support from the social network,' with internal consistencies varying from Cronbach's α = .71 to .90. Factor I was associated with mastery, self-efficacy, self-esteem (r = .31-.35) and factor III with social loneliness (r = -.42). Factor II correlated less strongly with mastery, self-efficacy, and self-esteem (r < .30). Our questionnaire revealed sufficient construct validity and internal consistency. The instrument provides a basis for further quantitative research regarding control, especially in relation to health care-related outcomes.

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

PubMed

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

2011-02-14

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.

Crystal structure of arrestin-3 reveals the basis of the difference in receptor binding between two non-visual subtypes

PubMed Central

Zhan, Xuanzhi; Gimenez, Luis E.; Gurevich, Vsevolod V.; Spiller, Benjamin W.

2011-01-01

Arrestins are multi-functional proteins that regulate signaling and trafficking of the majority of G protein-coupled receptors (GPCRs), as well as sub-cellular localization and activity of many other signaling proteins. Here we report the first crystal structure of arrestin-3, solved at 3.0Å. Arrestin-3 is an elongated two-domain molecule with the overall fold and key inter-domain interactions that hold free protein in the basal conformation similar to the other subtypes. Arrestin-3 is the least selective member of the family, binding wide variety of GPCRs with high affinity and demonstrating lower preference for active phosphorylated forms of the receptors. In contrast to the other three arrestins, part of the receptor-binding surface in the arrestin-3 C-domain does not form a contiguous β-sheet, consistent with increased flexibility. By swapping the corresponding elements between arrestin-2 and -3 we show that the presence of this loose structure correlates with reduced arrestin selectivity for activated receptor, consistent with a conformational change in this β-sheet upon receptor binding. PMID:21215759

Seismic measurements of the internal properties of fault zones

USGS Publications Warehouse

Mooney, W.D.; Ginzburg, A.

1986-01-01

The internal properties within and adjacent to fault zones are reviewed, principally on the basis of laboratory, borehole, and seismic refraction and reflection data. The deformation of rocks by faulting ranges from intragrain microcracking to severe alteration. Saturated microcracked and mildly fractured rocks do not exhibit a significant reduction in velocity, but, from borehole measurements, densely fractured rocks do show significantly reduced velocities, the amount of reduction generally proportional to the fracture density. Highly fractured rock and thick fault gouge along the creeping portion of the San Andreas fault are evidenced by a pronounced seismic low-velocity zone (LVZ), which is either very thin or absent along locked portions of the fault. Thus there is a correlation between fault slip behavior and seismic velocity structure within the fault zone; high pore pressure within the pronounced LVZ may be conductive to fault creep. Deep seismic reflection data indicate that crustal faults sometimes extend through the entire crust. Models of these data and geologic evidence are consistent with a composition of deep faults consisting of highly foliated, seismically anisotropic mylonites. ?? 1986 Birkha??user Verlag, Basel.

A theoretical study of the photoinduced desorption of I — from a CF3I dimer

NASA Astrophysics Data System (ADS)

Tossell, J. A.

1997-04-01

Ab initio SCF-MO calculations using effective core-potential basis sets are employed to evaluate ionization potentials and electron affinities for CF3I and the geometries and energies of the singlet and triplet states of the CF3I dimer. The calculated geometry of the single state of the dimer is in qualitative agreement with the experimental geometry for condensed phase CF3I. The calculated energy for vertical excitation from the singlet to the triplet state is 4.1 eV at the Hartree-Fock level and 4.5 eV after incorporation of correlation at the Moller-Plesset 2nd-order level, consistent with excitation by 193 nm (6.4 eV) light. The equilibrium geometry of the triplet consists essentially of a CF3I+, CF3I- ion pair, in which the Csbnd I bond distance in the anionic component has increased to 5.5Å, compared with 2.1Åin the neutral molecule. The calculated binding energy of the triplet ion pair is about 4 eV.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene

NASA Astrophysics Data System (ADS)

Sand, Andrew M.; Truhlar, Donald G.; Gagliardi, Laura

2017-01-01

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Development of high protein, high fiber smoothie as a grab-and-go breakfast option using response surface methodology.

PubMed

Mehta, Dipakkumar; Kumar, M H Sathish; Sabikhi, Latha

2017-11-01

The current work aimed to formulate smoothie by optimizing varying levels of soy protein isolate (1.5-2.5% w/w), sucralose (150-190 ppm) and pectin (0.3-0.5% w/w) along with milk, legume (chickpea), vegetable (carrot), fruit (mango), honey and trisodium citrate by response surface methodology on the basis of sensory (color and appearance, flavor, consistency, sweetness and overall acceptability) and physical (expressible serum and viscosity) responses. Soy protein isolate and pectin levels influenced color and appearance, flavor, consistency and overall acceptability significantly. Soy protein isolate and pectin showed a positive correlation with viscosity of smoothie with reduced expressible serum. Smoothie was optimized with 1.8% (w/w) soy protein isolate, 166.8 ppm sucralose, and 0.5% (w/w) pectin with acceptable quality. One serving (325 ml) of optimized smoothie provides approximately 23% protein, 27% dietary fiber of the recommended daily values and provides approximately 74 kcal per 100 ml of smoothie, which renders smoothie as a high protein, high fiber, grab-and-go breakfast option.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene.

PubMed

Sand, Andrew M; Truhlar, Donald G; Gagliardi, Laura

2017-01-21

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H 2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Geomagnetic Storm Impact On GPS Code Positioning

NASA Astrophysics Data System (ADS)

Uray, Fırat; Varlık, Abdullah; Kalaycı, İbrahim; Öǧütcü, Sermet

2017-04-01

This paper deals with the geomagnetic storm impact on GPS code processing with using GIPSY/OASIS research software. 12 IGS stations in mid-latitude were chosen to conduct the experiment. These IGS stations were classified as non-cross correlation receiver reporting P1 and P2 (NONCC-P1P2), non-cross correlation receiver reporting C1 and P2 (NONCC-C1P2) and cross-correlation (CC-C1P2) receiver. In order to keep the code processing consistency between the classified receivers, only P2 code observations from the GPS satellites were processed. Four extreme geomagnetic storms October 2003, day of the year (DOY), 29, 30 Halloween Storm, November 2003, DOY 20, November 2004, DOY 08 and four geomagnetic quiet days in 2005 (DOY 92, 98, 99, 100) were chosen for this study. 24-hour rinex data of the IGS stations were processed epoch-by-epoch basis. In this way, receiver clock and Earth Centered Earth Fixed (ECEF) Cartesian Coordinates were solved for a per-epoch basis for each day. IGS combined broadcast ephemeris file (brdc) were used to partly compensate the ionospheric effect on the P2 code observations. There is no tropospheric model was used for the processing. Jet Propulsion Laboratory Application Technology Satellites (JPL ATS) computed coordinates of the stations were taken as true coordinates. The differences of the computed ECEF coordinates and assumed true coordinates were resolved to topocentric coordinates (north, east, up). Root mean square (RMS) errors for each component were calculated for each day. The results show that two-dimensional and vertical accuracy decreases significantly during the geomagnetic storm days comparing with the geomagnetic quiet days. It is observed that vertical accuracy is much more affected than the horizontal accuracy by geomagnetic storm. Up to 50 meters error in vertical component has been observed in geomagnetic storm day. It is also observed that performance of Klobuchar ionospheric correction parameters during geomagnetic storm days cannot guarantee the improving accuracy due to the ionospheric scintillation.

Toward a mechanistic understanding of patterns in biomineralization and new insights for old dogmas in geological settings (Invited)

NASA Astrophysics Data System (ADS)

Dove, P. M.; Hamm, L.; Giuffre, A. J.; Han, N.; De Yoreo, J. J.

2013-12-01

The ability of organisms to mineralize tissues into skeletons and other functional structures is a remarkable achievement of biology. Yet, the physical basis for how macromolecules regulate the placement and onset of mineral formation is not well established. Efforts to understand nucleation onto organic substrates have produced two, seemingly contradictory, lines of thought: The biomineralization community widely assumes the organic matrix promotes nucleation through stereochemical matching to guide the organization of solute ions, while materials synthesis groups use simple binding assays to correlate high binding strength with good promoters of nucleation. This study reconciles the two views and provides a mechanistic explanation for template-directed nucleation by correlating heterogeneous nucleation barriers with crystal-substrate binding free energies. Using surface assembled monolayers (SAM) as simple model systems, we first measure the kinetics of calcite nucleation onto model substrates that present different functional group chemistries (carboxyl, thiol, phosphate, hydroxyl) and conformations (C11, C16 chain lengths). We find rates are substrate-specific and obey predictions of classical nucleation theory at supersaturations that extend above the solubility of amorphous calcium carbonate (ACC). Analysis of the kinetic data shows the thermodynamic barrier to nucleation is reduced by minimizing the interfacial free energy of the system, γ. We then use dynamic force spectroscopy to independently measure calcite-substrate binding free energies, ΔGb. Moreover, we show that within the classical theory of nucleation, γ and ΔGb should be linearly related. The results bear out this prediction and demonstrate that low energy barriers to nucleation correlate with strong crystal-substrate binding. This relationship is general to all functional group chemistries and conformations. These findings reconcile the long-standing concept of templated nucleation through stereochemical matching with the conventional wisdom that ';good binders are good nucleators'. Alternative perspectives become internally consistent when viewed through the lens of crystal-substrate binding and provide a physical basis for how organic chemistry can direct temporal and spatial patterns of carbonate nucleation.

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Győrffy, Werner; Knizia, Gerald; Werner, Hans-Joachim

2017-12-01

We present the theory and algorithms for computing analytical energy gradients for explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12). The main difficulty in F12 gradient theory arises from the large number of two-electron integrals for which effective two-body density matrices and integral derivatives need to be calculated. For efficiency, the density fitting approximation is used for evaluating all two-electron integrals and their derivatives. The accuracies of various previously proposed MP2-F12 approximations [3C, 3C(HY1), 3*C(HY1), and 3*A] are demonstrated by computing equilibrium geometries for a set of molecules containing first- and second-row elements, using double-ζ to quintuple-ζ basis sets. Generally, the convergence of the bond lengths and angles with respect to the basis set size is strongly improved by the F12 treatment, and augmented triple-ζ basis sets are sufficient to closely approach the basis set limit. The results obtained with the different approximations differ only very slightly. This paper is the first step towards analytical gradients for coupled-cluster singles and doubles with perturbative treatment of triple excitations, which will be presented in the second part of this series.

Hybrid Correlation Energy (HyCE): An Approach Based on Separate Evaluations of Internal and External Components.

PubMed

Ivanic, Joseph; Schmidt, Michael W

2018-06-04

A novel hybrid correlation energy (HyCE) approach is proposed that determines the total correlation energy via distinct computation of its internal and external components. This approach evolved from two related studies. First, rigorous assessment of the accuracies and size extensivities of a number of electron correlation methods, that include perturbation theory (PT2), coupled-cluster (CC), configuration interaction (CI), and coupled electron pair approximation (CEPA), shows that the CEPA(0) variant of the latter and triples-corrected CC methods consistently perform very similarly. These findings were obtained by comparison to near full CI results for four small molecules and by charting recovered correlation energies for six steadily growing chain systems. Second, by generating valence virtual orbitals (VVOs) and utilizing the CEPA(0) method, we were able to partition total correlation energies into internal (or nondynamic) and external (or dynamic) parts for the aforementioned six chain systems and a benchmark test bed of 36 molecules. When using triple-ζ basis sets it was found that per orbital internal correlation energies were appreciably larger than per orbital external energies and that the former showed far more chemical variation than the latter. Additionally, accumulations of external correlation energies were seen to proceed smoothly, and somewhat linearly, as the virtual space is gradually increased. Combination of these two studies led to development of the HyCE approach, whereby the internal and external correlation energies are determined separately by CEPA(0)/VVO and PT2/external calculations, respectively. When applied to the six chain systems and the 36-molecule benchmark test set it was found that HyCE energies followed closely those of triples-corrected CC and CEPA(0) while easily outperforming MP2 and CCSD. The success of the HyCE approach is more notable when considering that its cost is only slightly more than MP2 and significantly cheaper than the CC approaches.

Neuropsychological functioning and brain structure in schizophrenia.

PubMed

Crespo-Facorro, Benedicto; Barbadillo, Laura; Pelayo-Terán, José Maria; Rodríguez-Sánchez, José Manuel

2007-08-01

Cognitive deficits are core features of schizophrenia that are already evident at early phases of the illness. The study of specific relationships between cognition and brain structure might provide valuable clues about neural basis of schizophrenia and its phenomenology. The aim of this article was to review the most consistent findings of the studies exploring the relationships between cognitive deficits and brain anomalies in schizophrenia. Besides several important methodological shortcomings to bear in mind before drawing any consistent conclusion from the revised literature, we have attempted to systematically summarize these findings. Thus, this review has revealed that whole brain volume tends to positively correlate with a range of cognitive domains in healthy volunteers and female patients. An association between prefrontal morphological characteristics and general inability to control behaviour seems to be present in schizophrenia patients. Parahippocampal volume is related to semantic cognitive functions. Thalamic anomalies have been associated with executive deficits specifically in patients. Available evidence on the relationship between cognitive functions and cerebellar structure is still contradictory. Nonetheless, a larger cerebellum appears to be associated with higher IQ in controls and in female patients. Enlarged ventricles, including lateral and third ventricles, are associated with deficits in attention, executive and premorbid cognitive functioning in patients. Several of these reported findings seem to be counterintuitive according to neural basis of cognitive functioning drawn from animal, lesion, and functional imaging investigations. Therefore, there is still a great need for more methodologically stringent investigations that would help in the advance of our understanding of the cognition/brain structure relationships in schizophrenia.

Individual white matter fractional anisotropy analysis on patients with MRI negative partial epilepsy.

PubMed

Duning, Thomas; Kellinghaus, Christoph; Mohammadi, Siawoosh; Schiffbauer, Hagen; Keller, Simon; Ringelstein, E Bernd; Knecht, Stefan; Deppe, Michael

2010-02-01

Conventional structural MRI fails to identify a cerebral lesion in 25% of patients with cryptogenic partial epilepsy (CPE). Diffusion tensor imaging is an MRI technique sensitive to microstructural abnormalities of cerebral white matter (WM) by quantification of fractional anisotropy (FA). The objectives of the present study were to identify focal FA abnormalities in patients with CPE who were deemed MRI negative during routine presurgical evaluation. Diffusion tensor imaging at 3 T was performed in 12 patients with CPE and normal conventional MRI and in 67 age matched healthy volunteers. WM integrity was compared between groups on the basis of automated voxel-wise statistics of FA maps using an analysis of covariance. Volumetric measurements from high resolution T1-weighted images were also performed. Significant FA reductions in WM regions encompassing diffuse areas of the brain were observed when all patients as a group were compared with controls. On an individual basis, voxel based analyses revealed widespread symmetrical FA reduction in CPE patients. Furthermore, asymmetrical temporal lobe FA reduction was consistently ipsilateral to the electroclinical focus. No significant correlations were found between FA alterations and clinical data. There were no differences in brain volumes of CPE patients compared with controls. Despite normal conventional MRI, WM integrity abnormalities in CPE patients extend far beyond the epileptogenic zone. Given that unilateral temporal lobe FA abnormalities were consistently observed ipsilateral to the seizure focus, analysis of temporal FA may provide an informative in vivo investigation into the localisation of the epileptogenic zone in MRI negative patients.

Lignin geochemistry of sediments from the Narragansett Bay Estuary

NASA Astrophysics Data System (ADS)

Requejo, A. G.; Brown, John S.; Boehm, Paul D.

1986-12-01

Cupric oxide oxidation has been employed to characterize the lignin geochemistry of Narragansett Bay sediments. Lignin concentrations throughout the estuary are low when expressed on a carbon-normalized basis, but can be characterized as enriched when expressed on a mass-normalized basis. This implies substantial dilution of the sedimentary lignin by inputs of lignin-poor carbon. Lignin concentrations do not correlate with the 13C isotopic composition of the sedimentary organic matter. These results are consistent with a sediment lignin component consisting of varying amounts of vascular plant debris and lignin-depleted organic matter, the latter originating from both marine (planktonic) and terrestrial (uncharacterized) sources. Compositional plots of lignin-derived phenols show that sediments in the upper estuary are influenced to a greater extent by gymnosperm lignin sources than those in the mid-and lower estuary. Given the extent to which the upper estuary is affected by pollution sources, inputs from anthropogenic discharges are the most likely cause of these compositional differences. However, an evaluation of processed paper products as an "anthropogenic" lignin source indicates that the lignin content of these materials is insufficient to account for the levels found in the sediments. Subsurface lignin compositions at an upper estuary site reveal that lignin originating from the inferred anthropogenic sources disappears at a depth shallower than that which would be expected based on the distribution of other trace organic pollutants (hydrocarbons and several synthetic organic compounds). We speculate that differences in either the depositional history or the degree of preservation of these two compound classes are responsible for the observed trends.

Structure and stability of the N-hydroxyurea dimer: Post-Hartree-Fock quantum mechanical study

NASA Astrophysics Data System (ADS)

Jabalameli, Ali; Venkatraman, Ramaiyer; Nowek, Andrzej; Sullivan, Richard H.

2000-10-01

The potential energy surface (PES) search of the N-hydroxyurea dimer was searched with second-order Møller-Plesset perturbation theory (MP2) and the 6-31G(d,p) basis set. Eight local minimum energy structures have been found. Four of them have relatively strong (ΔE˜-10 to -13 kcal/mol) intermolecular interactions and the others are moderately strongly interacting species (ΔE˜-3 to -7 kcal/mol). Final estimation of interaction energies was performed using the larger 6-311G(df,pd) and 6-311G(2df,2pd) basis sets. The predicted interaction energies are ΔE=-14.26 kcal/mol and -3.43 kcal/mol for the strongest and the weakest interacting forms of the studied complex, respectively, at the MP2/6-311G(2df,2pd)//MP2/6-31G(d,p) level of theory. The self-consistent field (SCF) interaction energy decomposition indicates the important influence of the deformation term magnitude on ΔE(SCF). The calculated electron correlation contribution to ΔE(MP2) depends on the geometry of the system and varies from -0.5 to -5 kcal/mol. The estimated influence of water on the stability (free energy of hydration) of N-hydroxyurea dimers using the self-consistent isodensity polarized continuum (SCI-PCM) model of solvation varies from ˜-11 kcal/mol to ˜-21 kcal/mol. The forms predicted to be more strongly interacting species in gas phase are less influenced by hydration than the more weakly interacting ones.

On the optimization of Gaussian basis sets

NASA Astrophysics Data System (ADS)

Petersson, George A.; Zhong, Shijun; Montgomery, John A.; Frisch, Michael J.

2003-01-01

A new procedure for the optimization of the exponents, αj, of Gaussian basis functions, Ylm(ϑ,φ)rle-αjr2, is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk, of the index, j: ln αj=∑k=0kmaxAkPk((2j-2)/(Nprim-1)-1), yields a new set of well-conditioned parameters, Ak, and a complete sequence of well-conditioned exponent optimizations proceeding from the even-tempered basis set (kmax=1) to a fully optimized basis set (kmax=Nprim-1). The error relative to the exact numerical self-consistent field limit for a six-term expansion is consistently no more than 25% larger than the error for the completely optimized basis set. Thus, there is no need to optimize more than six well-conditioned variational parameters, even for the largest sets of Gaussian primitives.

Modeling condensation with a noncondensable gas for mixed convection flow

NASA Astrophysics Data System (ADS)

Liao, Yehong

2007-05-01

This research theoretically developed a novel mixed convection model for condensation with a noncondensable gas. The model developed herein is comprised of three components: a convection regime map; a mixed convection correlation; and a generalized diffusion layer model. These components were developed in a way to be consistent with the three-level methodology in MELCOR. The overall mixed convection model was implemented into MELCOR and satisfactorily validated with data covering a wide variety of test conditions. In the development of the convection regime map, two analyses with approximations of the local similarity method were performed to solve the multi-component two-phase boundary layer equations. The first analysis studied effects of the bulk velocity on a basic natural convection condensation process and setup conditions to distinguish natural convection from mixed convection. It was found that the superimposed velocity increases condensation heat transfer by sweeping away the noncondensable gas accumulated at the condensation boundary. The second analysis studied effects of the buoyancy force on a basic forced convection condensation process and setup conditions to distinguish forced convection from mixed convection. It was found that the superimposed buoyancy force increases condensation heat transfer by thinning the liquid film thickness and creating a steeper noncondensable gas concentration profile near the condensation interface. In the development of the mixed convection correlation accounting for suction effects, numerical data were obtained from boundary layer analysis for the three convection regimes and used to fit a curve for the Nusselt number of the mixed convection regime as a function of the Nusselt numbers of the natural and forced convection regimes. In the development of the generalized diffusion layer model, the driving potential for mass transfer was expressed as the temperature difference between the bulk and the liquid-gas interface using the Clausius-Clapeyron equation. The model was developed on a mass basis instead of a molar basis to be consistent with general conservation equations. It was found that vapor diffusion is not only driven by a gradient of the molar fraction but also a gradient of the mixture molecular weight at the diffusion layer.

Measuring health-related quality of life: psychometric evaluation of the Tunisian version of the SF-12 health survey.

PubMed

Younsi, Moheddine; Chakroun, Mohamed

2014-09-01

The 12-item short-form health survey (SF-12) was developed as a shorter alternative to the SF-36 for use in large-scale studies as an applicable instrument for measuring health-related quality of life. The main purpose of this study was to evaluate the psychometric properties of the Tunisian version of the SF-12. A stratified representative sample (N = 3,582) of the general Tunisian population aged 18 years and over was interviewed. SF-12 summary scores were derived using the standard US algorithm. Factor analysis was used to confirm the hypothesized component structure of the SF-12 items. Reliability was estimated using internal consistency, and construct validity was investigated with "known groups" validity testing and via convergent and divergent validity. SF-12 summary scores distinguished well, and in the expected manner, between groups of respondents on the basis of gender, age, education and socioeconomic status, thus providing evidence of construct validity. Mean scores in the total sample were 50.11 (SD 8.53) for the physical component summary (PCS) score and 47.96 (SD 9.82) for the mental component summary (MCS) score. The results showed satisfactory internal consistency and acceptable convergent validity for both summary scores. Cronbach's α coefficient for PCS-12 and MCS-12 was 0.73 and 0.72, respectively. Known groups comparison showed that the SF-12 discriminated well between groups of respondents on the basis of gender, age, education and socioeconomic status. In addition, no floor or ceiling effects at baseline were observed. The PCA confirmed the two-factor structure of the SF-12 items. Items belonging to the physical component correlated more strongly with the PCS-12 than those with the MCS-12. Similarly, items belonging to the mental component correlated more strongly with the MCS-12 than those with the PCS-12. The findings suggest that the SF-12 appears to be a valid and reliable measure that can be used for measuring of population health status. However, for optimal measurement, modifications to traditional scoring methods for the SF-12 should be considered.

Microscopic multiphonon approach to spectroscopy in the neutron-rich oxygen region

NASA Astrophysics Data System (ADS)

De Gregorio, G.; Knapp, F.; Lo Iudice, N.; Veselý, P.

2018-03-01

Background: A fairly rich amount of experimental spectroscopic data have disclosed intriguing properties of the nuclei in the region of neutron rich oxygen isotopes up to the neutron dripline. They, therefore, represent a unique laboratory for studying the evolution of nuclear structure away from the stability line. Purpose: We intend to give an exhaustive microscopic description of low and high energy spectra, dipole response, weak, and electromagnetic properties of the even 22O and the odd 23O and 23F. Method: An equation of motion phonon method generates an orthonormal basis of correlated n -phonon states (n =0 ,1 ,2 ,⋯ ) built of constituent Tamm-Dancoff phonons. This basis is adopted to solve the full eigenvalue equations in even nuclei and to construct an orthonormal particle-core basis for the eigenvalue problem in odd nuclei. No approximations are involved and the Pauli principle is taken into full account. The method is adopted to perform self-consistent, parameter free, calculations using an optimized chiral nucleon-nucleon interaction in a space encompassing up to two-phonon basis states. Results: The computed spectra in 22O and 23O and the dipole cross section in 22O are in overall agreement with the experimental data. The calculation describes poorly the spectrum of 23F. Conclusions: The two-phonon configurations play a crucial role in the description of spectra and transitions. The large discrepancies concerning the spectra of 23F are ultimately traced back to the large separation between the Hartree-Fock levels belonging to different major shells. We suggest that a more compact single particle spectrum is needed and can be generated by a new chiral potential which includes explicitly the contribution of the three-body forces.

Magnetic resonance imaging evaluation of olfactory bulb angle and soft palate dimensions in brachycephalic and nonbrachycephalic dogs.

PubMed

Barker, David A; Rubiños, Carlos; Taeymans, Olivier; Demetriou, Jackie L

2018-02-01

OBJECTIVE To determine from MRI measurements whether soft palate length (SPL) and thickness are correlated in dogs, evaluate the association between the olfactory bulb angle (OBA) and degree of brachycephalia, and determine the correlation between soft palate-epiglottis overlap and OBA in dogs. ANIMALS 50 brachycephalic and 50 nonbrachycephalic client-owned dogs without abnormalities of the head. PROCEDURES Medical records and archived midsagittal T2-weighted MRI images of brachycephalic and nonbrachycephalic dogs' heads were reviewed. Group assignment was based on breed. Data collected included weight, SPL and thickness, OBA, and the distance between the caudal extremity of the soft palate and the basihyoid. Soft palate length and thickness were adjusted on the basis of body weight. RESULTS Brachycephalic dogs had significantly thicker soft palates and lower OBAs, compared with findings for nonbrachycephalic dogs. There was a significant negative correlation (r 2 = 0.45) between OBA and soft palate thickness. The correlation between SPL and OBA was less profound (r 2 = 0.09). The distance between the caudal extremity of the soft palate and the basihyoid was shorter in brachycephalic dogs than in nonbrachycephalic dogs. The percentage of epiglottis-soft palate overlap significantly decreased with increasing OBA (r 2 = 0.31). CONCLUSIONS AND CLINICAL RELEVANCE Results indicated that MRI images can be consistently used to assess anatomic landmarks for measurement of SPL and thickness, OBA, and soft palate-to-epiglottis distance in brachycephalic and nonbrachycephalic dogs. The percentage of epiglottis-soft palate overlap was significantly greater in brachycephalic dogs and was correlated to the degree of brachycephalia.

Calibration of visually guided reaching is driven by error-corrective learning and internal dynamics.

PubMed

Cheng, Sen; Sabes, Philip N

2007-04-01

The sensorimotor calibration of visually guided reaching changes on a trial-to-trial basis in response to random shifts in the visual feedback of the hand. We show that a simple linear dynamical system is sufficient to model the dynamics of this adaptive process. In this model, an internal variable represents the current state of sensorimotor calibration. Changes in this state are driven by error feedback signals, which consist of the visually perceived reach error, the artificial shift in visual feedback, or both. Subjects correct for > or =20% of the error observed on each movement, despite being unaware of the visual shift. The state of adaptation is also driven by internal dynamics, consisting of a decay back to a baseline state and a "state noise" process. State noise includes any source of variability that directly affects the state of adaptation, such as variability in sensory feedback processing, the computations that drive learning, or the maintenance of the state. This noise is accumulated in the state across trials, creating temporal correlations in the sequence of reach errors. These correlations allow us to distinguish state noise from sensorimotor performance noise, which arises independently on each trial from random fluctuations in the sensorimotor pathway. We show that these two noise sources contribute comparably to the overall magnitude of movement variability. Finally, the dynamics of adaptation measured with random feedback shifts generalizes to the case of constant feedback shifts, allowing for a direct comparison of our results with more traditional blocked-exposure experiments.

The effect of simulated microgravity on lumbar spine biomechanics: an in vitro study.

PubMed

Laws, Cory J; Berg-Johansen, Britta; Hargens, Alan R; Lotz, Jeffrey C

2016-09-01

Disc herniation risk is quadrupled following spaceflight. This study tested the hypothesis that swelling-induced disc height increases (comparable to those reported in spaceflight) stiffen the spine and elevate annular strain and nuclear pressure during forward bending. Eight human lumbar motion segments were secured to custom-designed testing jigs and subjected to baseline flexion and compression and pure moment flexibility tests. Discs were then free-swelled in saline to varying supraphysiologic heights consistent with prolonged weightlessness and re-tested to assess biomechanical changes. Swelling-induced disc height changes correlated positively with intradiscal pressure (p < 0.01) and stiffening in flexion (p < 0.01), and negatively with flexion range of motion (p < 0.05). Swelling-induced increases in disc height also led to increased annular surface strain under combined flexion with compression. Disc wedge angle decreased with swelling (p < 0.05); this loss of wedge angle correlated with decreased flexion range of motion (R (2) = 0.94, p < 0.0001) and decreased stiffness fold change in extension (p < 0.05). Swelling-induced increases in disc height decrease flexibility and increase annular strain and nuclear pressure during forward bending. These changes, in combination with the measured loss of lordotic curvature with disc swelling, may contribute toward increased herniation risk. This is consistent with clinical observations of increased disc herniation rates after microgravity exposure and may provide the basis for future countermeasure development.

Geology and structure of the Pine River, Florida River, Carbon Junction, and Basin Creek gas seeps, La Plata County, Colorado

USGS Publications Warehouse

Fassett, James E.; Condon, Steven M.; Huffman, A. Curtis; Taylor, David J.

1997-01-01

Introduction: This study was commissioned by a consortium consisting of the Bureau of Land Management, Durango Office; the Colorado Oil and Gas Conservation Commission; La Plata County; and all of the major gas-producing companies operating in La Plata County, Colorado. The gas-seep study project consisted of four parts; 1) detailed surface mapping of Fruitland Formation coal outcrops in the above listed seep areas, 2) detailed measurement of joint and fracture patterns in the seep areas, 3) detailed coal-bed correlation of Fruitland coals in the subsurface adjacent to the seep areas, and 4) studies of deep-seated seismic patterns in those seep areas where seismic data was available. This report is divided into three chapters labeled 1, 2, and 3. Chapter 1 contains the results of the subsurface coal-bed correla-tion study, chapter 2 contains the results of the surface geologic mapping and joint measurement study, and chapter 3, contains the results of the deep-seismic study. A preliminary draft of this report was submitted to the La Plata County Group in September 1996. All of the members of the La Plata Group were given an opportunity to critically review the draft report and their comments were the basis for revising the first draft to create this final version of a geologic report on the major La Plata County gas seeps located north of the Southern Ute Indian Reservation.

Response of thermal ions to electromagnetic ion cyclotron waves

NASA Technical Reports Server (NTRS)

Anderson, B. J.; Fuselier, S. A.

1994-01-01

Electromagnetic ion cyclotron waves generated by 10 - 50 keV protons in the Earth's equatorial magnetosphere will interact with the ambient low-energy ions also found in this region. We examine H(+) and He(+) distribution functions from approx. equals 1 to 160 eV using the Hot Plasma Composition Experiment instrument on AMPTE/CCE to investigate the thermal ion response to the waves. A total of 48 intervals were chosen on the basis of electromagnetic ion cyclotron (EMIC) wave activity: 24 with prevalent EMIC waves and 24 with no EMIC waves observed on the orbit. There is a close correlation between EMIC waves and perpendicular heated ion distributions. For protons the perpendicular temperature increase is modest, about 5 eV, and is always observed at 90 deg pitch angles. This is consistent with a nonresonant interaction near the equator. By contrast, He(+) temperatures during EMIC wave events averaged 35 eV and sometimes exceeded 100 eV, indicating stronger interaction with the waves. Furthermore, heated He(+) ions have X-type distributions with maximum fluxes occurring at pitch angles intermediate between field-aligned and perpendicular directions. The X-type He(+) distributions are consistent with a gyroresonant interaction off the equator. The concentration of He(+) relative to H(+) is found to correlate with EMIC wave activity, but it is suggested that the preferential heating of He(+) accounts for the apparent increase in relative He(+) concentration by increasing the proportion of He(+) detected by the ion instrument.

The effect of simulated microgravity on lumbar spine biomechanics: an in vitro study

PubMed Central

Laws, Cory J.; Berg-Johansen, Britta; Hargens, Alan R.; Lotz, Jeffrey C.

2015-01-01

Purpose Disc herniation risk is quadrupled following spaceflight. This study tested the hypothesis that swelling-induced disc height increases (comparable to those reported in spaceflight) stiffen the spine and elevate annular strain and nuclear pressure during forward bending. Methods Eight human lumbar motion segments were secured to custom-designed testing jigs and subjected to baseline flexion and compression and pure moment flexibility tests. Discs were then free-swelled in saline to varying supraphysiologic heights consistent with prolonged weightlessness and re-tested to assess biomechanical changes. Results Swelling-induced disc height changes correlated positively with intradiscal pressure (p < 0.01) and stiffening in flexion (p < 0.01), and negatively with flexion range of motion (p < 0.05). Swelling-induced increases in disc height also led to increased annular surface strain under combined flexion with compression. Disc wedge angle decreased with swelling (p < 0.05); this loss of wedge angle correlated with decreased flexion range of motion (R2 = 0.94, p < 0.0001) and decreased stiffness fold change in extension (p < 0.05). Conclusion Swelling-induced increases in disc height decrease flexibility and increase annular strain and nuclear pressure during forward bending. These changes, in combination with the measured loss of lordotic curvature with disc swelling, may contribute toward increased herniation risk. This is consistent with clinical observations of increased disc herniation rates after microgravity exposure and may provide the basis for future countermeasure development. PMID:26403291

The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation.

PubMed

Kesharwani, Manoj K; Manna, Debashree; Sylvetsky, Nitai; Martin, Jan M L

2018-03-01

We have re-evaluated the X40×10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)-MP2 "high-level corrections" (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies and turns out to be more important for noncovalent interactions than is generally realized; (n-1)sp subvalence correlation is much less important. The (n-1)d subvalence term is dominated by core-valence correlation; with the smaller cc-pVDZ-F12-PP and cc-pVTZ-F12-PP basis sets, basis set convergence for the core-core contribution becomes sufficiently erratic that it may compromise results overall. The two factors conspire to generate discrepancies of up to 0.9 kcal/mol (0.16 kcal/mol RMS) between the original X40×10 data and the present revision.

High-frequency daily temperature variability in China and its relationship to large-scale circulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Fu-Ting; Fu, Congbin; Qian, Yun

Two measures of intra-seasonal variability, indicated respectively by standard deviations (SD) and day-to-day (DTD) fluctuations denoted by absolute differences between adjacent 2-day periods, as well as their relationships with large-scale circulation patterns were investigated in China during 1962–2008 on the basis of homogenized daily temperature records from 549 local stations and reanalysis data. Our results show that both the SD and DTD of daily minimum temperatures (Tmin) in summer as well as the minimum and maximum temperatures in winter have been decreasing, while the daily maximum temperature (Tmax) variability in summer is fluctuating more, especially over southern China. In summer,more » an attribution analysis indicates that the intensity of the Western Pacific Subtropical High (WPSH) and high-level East Asian Subtropical Jet stream (EASJ) are positively correlated with both SD and DTD, but the correlation coefficients are generally greater with the SD than with the DTD of the daily maximum temperature, Tmax. In contrast, the location of the EASJ shows the opposite correlation pattern, with intensity regarding the correlation with both SD and DTD. In winter, the Arctic Oscillation (AO) is negatively correlated with both the SD and DTD of the daily minimum temperature, but its intra-seasonal variability exhibits good agreement with the SD of the Tmin. The Siberian High acts differently with respect to the SD and DTD of the Tmin, demonstrating a regionally consistent positive correlation with the SD. Overall, the large-scale circulation can well explain the intra-seasonal SD, but DTD fluctuations may be more local and impacted by local conditions, such as changes in the temperature itself, the land surface, and so on.« less

Psycholinguistic Correlates of Progress in Literature of Students of Russian Vocational Training School

ERIC Educational Resources Information Center

Nuriakhmetov, Aidar

2012-01-01

The article describes psycholinguistic correlates of progress in literature, discovered on the basis of correlation analysis of grades, and results of several psychological and psycholinguistic tests were taken in the context of comprehensive psycholinguistic research based on one of Russian vocational training schools. Analysis revealed a list of…

Performance of correlation receivers in the presence of impulse noise.

NASA Technical Reports Server (NTRS)

Moore, J. D.; Houts, R. C.

1972-01-01

An impulse noise model, which assumes that each noise burst contains a randomly weighted version of a basic waveform, is used to derive the performance equations for a correlation receiver. The expected number of bit errors per noise burst is expressed as a function of the average signal energy, signal-set correlation coefficient, bit time, noise-weighting-factor variance and probability density function, and a time range function which depends on the crosscorrelation of the signal-set basis functions and the noise waveform. Unlike the performance results for additive white Gaussian noise, it is shown that the error performance for impulse noise is affected by the choice of signal-set basis function, and that Orthogonal signaling is not equivalent to On-Off signaling with the same average energy. Furthermore, it is demonstrated that the correlation-receiver error performance can be improved by inserting a properly specified nonlinear device prior to the receiver input.

Asymptomatic corneal staining associated with the use of balafilcon silicone-hydrogel contact lenses disinfected with a polyaminopropyl biguanide-preserved care regimen.

PubMed

Jones, Lyndon; MacDougall, Nancy; Sorbara, L Gina

2002-12-01

To compare subjective symptoms and signs in a group of individuals who wear silicone-hydrogel lenses on a daily wear basis while they sequentially used two differing care regimens. Fifty adapted soft-lens wearers were fitted with a silicone-hydrogel lens material (PureVision, Bausch & Lomb). The lenses were worn on a daily wear basis for two consecutive 1-month periods, during which the subjects used either a Polyquad (polyquaternium-1) -based system or a polyaminopropyl biguanide (PHMB) -based system, using a double-masked, randomized, crossover experimental design. Significant levels of relatively asymptomatic corneal staining were observed when subjects used the PHMB-based system, with 37% of subjects demonstrating a level of staining consistent with a classical solution-based toxicity reaction. Only 2% of the subjects exhibited such staining when using the Polyquad-based system. These results were significantly different (p < 0.001). Significant symptoms were not correlated with the degree of staining, with no differences in lens comfort or overall preference being reported between the regimens (p = NS). The only statistically significant difference in symptoms related to minor differences in stinging after lens insertion being reported, with the Polyquad-based system demonstrating less stinging (p < 0.008). Practitioners who fit silicone-hydrogel contact lenses on a daily wear basis should be wary of the potential for certain PHMB-containing multipurpose care systems to invoke corneal staining. Switching to non-PHMB based regimens will eliminate this complication in most instances.

Technical basis for using passive sampling as a biomimetic extraction procedure to assess bioavailability and predict toxicity of petroleum substances.

PubMed

Redman, A D; Butler, J D; Letinski, D J; Di Toro, D M; Leon Paumen, M; Parkerton, T F

2018-05-01

Solid-phase microextraction fibers coated with polydimethylsiloxane (PDMS) provide a convenient passive sampling format to characterize bioavailability of petroleum substances. Hydrocarbons absorb onto PDMS in proportion to both freely dissolved concentrations and partitioning properties of the individual constituents, which parallels the mechanistic basis used to predict aquatic toxicity in the PETROTOX model. When deployed in a non-depletive manner, combining SPME with thermal desorption and quantification using gas chromatography-flame ionization creates a biomimetic extraction (BE) procedure that has the potential to simplify aquatic hazard assessments of petroleum substances since the total moles of all hydrocarbons sorbed to the fiber can be related to toxic thresholds in target lipid of aquatic organisms. The objective of this work is to describe the technical basis for applying BE measurements to predict toxicity of petroleum substances. Critical BE-based PDMS concentrations corresponding to adverse effects were empirically derived from toxicity tests on different petroleum substances with multiple test species. The resulting species sensitivity distribution (SSD) of PDMS effect concentrations was then compared and found consistent with the previously reported target lipid-based SSD. Further, BE data collected on samples of aqueous media dosed with a wide range of petroleum substances were highly correlated to predicted toxic units derived using the PETROTOX model. These findings provide justification for applying BE in environmental hazard and risk evaluations of petroleum substances and related mixtures. Copyright © 2018 Elsevier Ltd. All rights reserved.

The Association between Baseline Subjective Anxiety Rating and Changes in Cardiac Autonomic Nervous Activity in Response to Tryptophan Depletion in Healthy Volunteers

PubMed Central

Hsiao, Chih Yin; Tsai, Hsin Chun; Chi, Mei Hung; Chen, Kao Chin; Chen, Po See; Lee, I Hui; Yeh, Tzung Lieh; Yang, Yen Kuang

2016-01-01

Abstract The aim of this study was to investigate the influence of serotonin on anxiety and autonomic nervous system (ANS) function; the correlation between subjective anxiety rating and changes of ANS function following tryptophan depletion (TD) in healthy volunteers was examined. Twenty-eight healthy participants, consisting of 15 females and 13 males, with an average age of 33.3 years, were recruited. Baseline Chinese Symptom Checklist-90-Revised and ANS function measurements were taken. TD was carried out on the testing day, and participants provided blood samples right before and 5 hours after TD. ANS function, somatic symptoms, and Visual Analogue Scales (VASs) were determined after TD. Wilcoxon signed rank test and Spearman ρ correlation were adapted for analyses of the results. The TD procedure reduced total and free plasma tryptophan effectively. After TD, the sympathetic nervous activity increased and parasympathetic nervous activity decreased. Baseline anxiety ratings positively correlated with post-TD changes in sympathetic nervous activity, VAS ratings, and physical symptoms. However, a negative correlation with post-TD changes in parasympathetic nervous activity was found. The change in ANS function after TD was associated with the severity of anxiety in healthy volunteers. This supports the fact that the effect of anxiety on heart rate variability is related to serotonin vulnerability. Furthermore, it also shows that the subjective anxiety rating has a biological basis related to serotonin. PMID:27175645

The Association between Baseline Subjective Anxiety Rating and Changes in Cardiac Autonomic Nervous Activity in Response to Tryptophan Depletion in Healthy Volunteers.

PubMed

Hsiao, Chih Yin; Tsai, Hsin Chun; Chi, Mei Hung; Chen, Kao Chin; Chen, Po See; Lee, I Hui; Yeh, Tzung Lieh; Yang, Yen Kuang

2016-05-01

The aim of this study was to investigate the influence of serotonin on anxiety and autonomic nervous system (ANS) function; the correlation between subjective anxiety rating and changes of ANS function following tryptophan depletion (TD) in healthy volunteers was examined. Twenty-eight healthy participants, consisting of 15 females and 13 males, with an average age of 33.3 years, were recruited.Baseline Chinese Symptom Checklist-90-Revised and ANS function measurements were taken. TD was carried out on the testing day, and participants provided blood samples right before and 5 hours after TD. ANS function, somatic symptoms, and Visual Analogue Scales (VASs) were determined after TD. Wilcoxon signed rank test and Spearman ρ correlation were adapted for analyses of the results.The TD procedure reduced total and free plasma tryptophan effectively. After TD, the sympathetic nervous activity increased and parasympathetic nervous activity decreased. Baseline anxiety ratings positively correlated with post-TD changes in sympathetic nervous activity, VAS ratings, and physical symptoms. However, a negative correlation with post-TD changes in parasympathetic nervous activity was found.The change in ANS function after TD was associated with the severity of anxiety in healthy volunteers. This supports the fact that the effect of anxiety on heart rate variability is related to serotonin vulnerability. Furthermore, it also shows that the subjective anxiety rating has a biological basis related to serotonin.

Correlation between histological and ultrasonographic findings of soft tissue tumors: To verify the possibility of cell-like resolution in ultrasonography.

PubMed

Wu, Ching-Lan; Lai, Yi-Chen; Wang, Hsin-Kai; Chen, Paul Chih-Hsueh; Chiou, Hong-Jen

2017-11-01

The purpose of this study is to test the possibility of obtained cell-like resolution in soft tissue tumors on the basis of ultrasound echotexture. This is a prospective study consisting of 57 patients (29 females and 28 males, age range: 9-83 years, average age: 44.5 years) with palpable soft tissue mass, referred from the Departments of Orthopedics and Oncology for ultrasound (US)-guided biopsy. The study was approved by the institutional review board (IRB) of our hospital. Ultrasonographic images were recorded by still imaging in the biopsy tract in each biopsy session. Equipment included curvilinear and linear array probes. After biopsy, a radiologist and a pathologist correlated the US image and the observations regarding the histology of the tissue specimen in low-power (40 × magnification) and high-power (100-400 × magnification) fields. The histologic results included 22 benign and 35 malignant lesions. The echotexture of the soft tissue tumors correlated well with the cellular distribution and arrangement: the greater the number of cells and the more regular their arrangement as seen histologically, the greater is the hypoechogenicity on the ultrasound. The echogenicity of the soft tissue tumor also correlated well with the presence of fat cells, hemorrhage, cartilage, and osteoid tissue, all of which cause an increase in echogenicity. This study showed that the echotexture of soft tissue tumors can predict some details of cellular histology. Copyright © 2017. Published by Elsevier Taiwan LLC.

Hydrologic consistency as a basis for assessing complexity of monthly water balance models for the continental United States

NASA Astrophysics Data System (ADS)

Martinez, Guillermo F.; Gupta, Hoshin V.

2011-12-01

Methods to select parsimonious and hydrologically consistent model structures are useful for evaluating dominance of hydrologic processes and representativeness of data. While information criteria (appropriately constrained to obey underlying statistical assumptions) can provide a basis for evaluating appropriate model complexity, it is not sufficient to rely upon the principle of maximum likelihood (ML) alone. We suggest that one must also call upon a "principle of hydrologic consistency," meaning that selected ML structures and parameter estimates must be constrained (as well as possible) to reproduce desired hydrological characteristics of the processes under investigation. This argument is demonstrated in the context of evaluating the suitability of candidate model structures for lumped water balance modeling across the continental United States, using data from 307 snow-free catchments. The models are constrained to satisfy several tests of hydrologic consistency, a flow space transformation is used to ensure better consistency with underlying statistical assumptions, and information criteria are used to evaluate model complexity relative to the data. The results clearly demonstrate that the principle of consistency provides a sensible basis for guiding selection of model structures and indicate strong spatial persistence of certain model structures across the continental United States. Further work to untangle reasons for model structure predominance can help to relate conceptual model structures to physical characteristics of the catchments, facilitating the task of prediction in ungaged basins.

Theoretical Study of the B(sup 3) Sigma(sup -, sub u) - X(sup3)Sigma(sub g, sup -) and B"(sup 3)Pi(sub u) - X(sup 3)Sigma(sub g, sup -) Band Systems of S(sub 2)

NASA Technical Reports Server (NTRS)

Pradhan, Atul D.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Multireference configuration-interaction (MRCI) wavefunctions and potential energy curves have been calculated for the X(sup 3)Sigma(sub g,sup -), B(sup 3)Sigma(sub u, Sup -) and B"(sup 3)Pi((sub u) states of S(sub 2) using correlation consistent Gaussian basis sets. These wavefunctions are utilized to compute the the transition dipole moments of the B(sup 3)Sigma(sub g, sup -) - X(sup 3) Sigma(sub g, sup -) and B"(sup 3)Pi(sub u) - X(sup 3)Sigma(sub g, sup -) systems. Oscillator strengths, transition probabilities, and radiative lifetimes are computed for the X-B system and comparison is made with experimental data.

Degree of patient satisfaction with health care performance assesed by marketing surveys.

PubMed

Druguş, Daniela; Azoicăi, Doina

2015-01-01

Marketing surveys of the health system collect useful information to develop effective management strategies. The research aim consisted in measuring patient satisfaction with health care quality. The qualitative research was based on an online SurveyMonkey open-ended questionnaire. The analysis of patient satisfaction/dissatisfaction with healthcare professionals was performed in 1838 patients. Correlation analysis allowed the identification of some determinants associated with patient satisfaction. The variable most commonly associated with satisfaction was "I got adequate information about procedures/treatment" according to 32.2% of respondents. The patients who were dissatisfied most commonly complained that they were "Not adequately informed about maneuvers and treatment", reported by 40.0% of respondents. This study provides a basis for building an original model for determining the variables of an efficient healthcare system which to ensure a high degree of patient satisfaction.

Energy and Spectroscopic Characterization of the Isomers of C4H3-, C6H3-, and C6H5-

NASA Technical Reports Server (NTRS)

Wright, Danielle; Bera, Partha P.; Lee, Timothy J.

2015-01-01

Organic and inorganic molecules, neutral and ions have been observed in the interstellar medium. A few anions of organic molecules have also been observed recently. The Cassini spacecraft in the upper atmosphere of Titan has observed anions of large organic molecules. In this project we have studied the physical and spectroscopic properties of C4H3-, C6H3-, and C6H5-. We have optimized the geometrical structures of all low-lying isomers of the anions, calculated rotational, and harmonic vibrational frequencies of the anions mentioned above using the B3LYP density functional along with the augmented correlation consistent polar valence triple zeta (aug-cc-pVTZ) basis set. We have found many low-lying isomers on the potential energy surface of these anions.

Fabrication of light water reactor tritium targets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pilger, J.P.

1991-11-01

The mission of the Fabrication Development Task of the Tritium Target Development Project is: to produce a documented technology basis, including specifications and procedures for target rod fabrication; to demonstrate that light water tritium targets can be manufactured at a rate consistent with tritium production requirements; and to develop quality control methods to evaluate target rod components and assemblies, and establish correlations between evaluated characteristics and target rod performance. Many of the target rod components: cladding tubes, end caps, plenum springs, etc., have similar counterparts in LWR fuel rods. High production rate manufacture and inspection of these components has beenmore » adequately demonstrated by nuclear fuel rod manufacturers. This summary describes the more non-conventional manufacturing processes and inspection techniques developed to fabricate target rod components whose manufacturability at required production rates had not been previously demonstrated.« less

Development and validation of the Perceived Game-Specific Soccer Competence Scale.

PubMed

Forsman, Hannele; Gråstén, Arto; Blomqvist, Minna; Davids, Keith; Liukkonen, Jarmo; Konttinen, Niilo

2016-07-01

The objective of this study was to create a valid, self-reported, game-specific soccer competence scale. A structural model of perceived competence, performance measures and motivation was tested as the basis for the scale. A total of 1321 soccer players (261 females, 1060 males) ranging from 12 to 15 years (13.4 ± 1.0 years) participated in the study. They completed the Perceived Game-Specific Soccer Competence Scale (PGSSCS), self-assessments of tactical skills and motivation, as well as technical and speed and agility tests. Results of factor analyses, tests of internal consistency and correlations between PGSSCS subscales, performance measures and motivation supported the reliability and validity of the PGSSCS. The scale can be considered a suitable instrument to assess perceived game-specific competence among young soccer players.

Mechanism of amido-thiourea catalyzed enantioselective imine hydrocyanation: transition state stabilization via multiple non-covalent interactions.

PubMed

Zuend, Stephan J; Jacobsen, Eric N

2009-10-28

An experimental and computational investigation of amido-thiourea promoted imine hydrocyanation has revealed a new and unexpected mechanism of catalysis. Rather than direct activation of the imine by the thiourea, as had been proposed previously in related systems, the data are consistent with a mechanism involving catalyst-promoted proton transfer from hydrogen isocyanide to imine to generate diastereomeric iminium/cyanide ion pairs that are bound to catalyst through multiple noncovalent interactions; these ion pairs collapse to form the enantiomeric alpha-aminonitrile products. This mechanistic proposal is supported by the observation of a statistically significant correlation between experimental and calculated enantioselectivities induced by eight different catalysts (P < 0.01). The computed models reveal a basis for enantioselectivity that involves multiple stabilizing and destabilizing interactions between substrate and catalyst, including thiourea-cyanide and amide-iminium interactions.

Improved pump turbine transient behaviour prediction using a Thoma number-dependent hillchart model

NASA Astrophysics Data System (ADS)

Manderla, M.; Kiniger, K.; Koutnik, J.

2014-03-01

Water hammer phenomena are important issues for high head hydro power plants. Especially, if several reversible pump-turbines are connected to the same waterways there may be strong interactions between the hydraulic machines. The prediction and coverage of all relevant load cases is challenging and difficult using classical simulation models. On the basis of a recent pump-storage project, dynamic measurements motivate an improved modeling approach making use of the Thoma number dependency of the actual turbine behaviour. The proposed approach is validated for several transient scenarios and turns out to increase correlation between measurement and simulation results significantly. By applying a fully automated simulation procedure broad operating ranges can be covered which provides a consistent insight into critical load case scenarios. This finally allows the optimization of the closing strategy and hence the overall power plant performance.

Inert-gas thruster technology

NASA Technical Reports Server (NTRS)

Kaufman, H. R.; Robinson, R. S.; Trock, D. C.

1981-01-01

Attention is given to recent advances in component technology for inert-gas thrusters. It is noted that the maximum electron emission of a hollow cathode with Ar can be increased 60-70% by using an enclosed keeper configuration. Operation with Ar but without emissive oxide has also been attained. A 30-cm thruster operated with Ar at moderate discharge voltages is found to give double-ion measurements consistent with a double-ion correlation developed earlier on the basis of 15-cm thruster data. An attempt is made to reduce discharge losses by biasing anodes positive of the discharge plasma. The performance of a single-grid ion-optics configuration is assessed. The ion impingement on the single-grid accelerator is found to approach the value expected from the projected blockage when the sheath thickness next to the accelerator is 2-3 times the aperture diameter.

BUCLASP 2: A computer program for instability analysis of biaxially loaded composite stiffened panels and other structures

NASA Technical Reports Server (NTRS)

Tripp, L. L.; Tamekuni, M.; Viswanathan, A. V.

1973-01-01

The use of the computer program BUCLASP2 is described. The program is intended for linear instability analyses of structures such as unidirectionally stiffened panels. Any structure that has a constant cross section in one direction, that may be idealized as an assemblage of beam elements and laminated flat and curved plant strip elements can be analyzed. The loadings considered are combinations of axial compressive loads and in-plane transverse loads. The two parallel ends of the panel must be simply supported and arbitrary elastic boundary conditions may be imposed along any one or both external longitudinal side. This manual consists of instructions for use of the program with sample problems, including input and output information. The theoretical basis of BUCLASP2 and correlations of calculated results with known solutions, are presented.

Short-range correlation in high-momentum antisymmetrized molecular dynamics

NASA Astrophysics Data System (ADS)

Myo, Takayuki

2018-03-01

We propose a new variational method for treating short-range repulsion of bare nuclear force for nuclei in antisymmetrized molecular dynamics (AMD). In AMD, the short-range correlation is described in terms of large imaginary centroids of Gaussian wave packets of nucleon pairs in opposite signs, causing high-momentum components in the nucleon pairs. We superpose these AMD basis states and call this method "high-momentum AMD" (HM-AMD), which is capable of describing the strong tensor correlation [T. Myo et al., Prog. Theor. Exp. Phys., 2017, 111D01 (2017)]. In this letter, we extend HM-AMD by including up to two kinds of nucleon pairs in each AMD basis state utilizing the cluster expansion, which produces many-body correlations involving high-momentum components. We investigate how well HM-AMD describes the short-range correlation by showing the results for ^3H using the Argonne V4^' central potential. It is found that HM-AMD reproduces the results of few-body calculations and also the tensor-optimized AMD. This means that HM-AMD is a powerful approach to describe the short-range correlation in nuclei. In HM-AMD, the momentum directions of nucleon pairs isotropically contribute to the short-range correlation, which is different from the tensor correlation.

45 CFR 265.3 - What reports must the State file on a quarterly basis?

Code of Federal Regulations, 2010 CFR

2010-10-01

...) must collect on a monthly basis, and file on a quarterly basis, the data specified in the SSP-MOE Data... provided at § 264.85 of this chapter, in lieu of the TANF Financial Report. (d) SSP-MOE Data Report. The SSP-MOE Data Report consists of four sections. Two sections contain disaggregated data elements and...

Direct comparison of rest and adenosine stress myocardial perfusion CT with rest and stress SPECT

PubMed Central

Okada, David R.; Ghoshhajra, Brian B.; Blankstein, Ron; Rocha-Filho, Jose A.; Shturman, Leonid D.; Rogers, Ian S.; Bezerra, Hiram G.; Sarwar, Ammar; Gewirtz, Henry; Hoffmann, Udo; Mamuya, Wilfred S.; Brady, Thomas J.; Cury, Ricardo C.

2010-01-01

Introduction We have recently described a technique for assessing myocardial perfusion using adenosine-mediated stress imaging (CTP) with dual source computed tomography. SPECT myocardial perfusion imaging (SPECT-MPI) is a widely utilized and extensively validated method for assessing myocardial perfusion. The aim of this study was to determine the level of agreement between CTP and SPECT-MPI at rest and under stress on a per-segment, per-vessel, and per-patient basis. Methods Forty-seven consecutive patients underwent CTP and SPECT-MPI. Perfusion images were interpreted using the 17 segment AHA model and were scored on a 0 (normal) to 3 (abnormal) scale. Summed rest and stress scores were calculated for each vascular territory and patient by adding corresponding segmental scores. Results On a per-segment basis (n = 799), CTP and SPECT-MPI demonstrated excellent correlation: Goodman-Kruskall γ = .59 (P < .0001) for stress and .75 (P < .0001) for rest. On a per-vessel basis (n = 141), CTP and SPECT-MPI summed scores demonstrated good correlation: Pearson r = .56 (P < .0001) for stress and .66 (P < .0001) for rest. On a per-patient basis (n = 47), CTP and SPECT-MPI demonstrated good correlation: Pearson r = .60 (P < .0001) for stress and .76 (P < .0001) for rest. Conclusions CTP compares favorably with SPECT-MPI for detection, extent, and severity of myocardial perfusion defects at rest and stress. PMID:19936863

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Theoretical Investigation Leading to Energy Storage in Atomic and Molecular Systems

DTIC Science & Technology

1990-12-01

can be calculated in a single run. 21 j) Non-gradient optimization of basis function exponents is possible. The source code can be modified to carry...basis. The 10s3p/5s3p basis consists of the 9s/4s contraction of Siegbahn and Liu (Reference 91) augmented by a diffuse s-type function ( exponent ...vibrational modes. Introduction of diffuse basis functions and optimization of the d-orbital exponents have a small but important effect on the

Disconnecting Consciousness: Is There a Common Anesthetic End Point?

PubMed

Hudetz, Anthony G; Mashour, George A

2016-11-01

A quest for a systems-level neuroscientific basis of anesthetic-induced loss and return of consciousness has been in the forefront of research for the past 2 decades. Recent advances toward the discovery of underlying mechanisms have been achieved using experimental electrophysiology, multichannel electroencephalography, magnetoencephalography, and functional magnetic resonance imaging. By the careful dosing of various volatile and IV anesthetic agents to the level of behavioral unresponsiveness, both specific and common changes in functional and effective connectivity across large-scale brain networks have been discovered and interpreted in the context of how the synthesis of neural information might be affected during anesthesia. The results of most investigations to date converge toward the conclusion that a common neural correlate of anesthetic-induced unresponsiveness is a consistent depression or functional disconnection of lateral frontoparietal networks, which are thought to be critical for consciousness of the environment. A reduction in the repertoire of brain states may contribute to the anesthetic disruption of large-scale information integration leading to unconsciousness. In future investigations, a systematic delineation of connectivity changes with multiple anesthetics using the same experimental design, and the same analytical method will be desirable. The critical neural events that account for the transition between responsive and unresponsive states should be assessed at similar anesthetic doses just below and above the loss or return of responsiveness. There will also be a need to identify a robust, sensitive, and reliable measure of information transfer. Ultimately, finding a behavior-independent measure of subjective experience that can track covert cognition in unresponsive subjects and a delineation of causal factors versus correlated events will be essential to understand the neuronal basis of human consciousness and unconsciousness.

Disconnecting Consciousness: Is There a Common Anesthetic End-Point?

PubMed Central

Hudetz, Anthony G.; Mashour, George A.

2016-01-01

A quest for a systems-level neuroscientific basis of anesthetic-induced loss and return of consciousness has been in the forefront of research of the last two decades. Recent advances toward the discovery of underlying mechanisms have been achieved using experimental electrophysiology, multichannel electroencephalography, magnetoencephalography, and functional magnetic resonance imaging. By the careful dosing of various volatile and IV anesthetic agents to the level of behavioral unresponsiveness, both specific and common changes in functional and effective connectivity across large-scale brain networks have been discovered and interpreted in the context of how the synthesis of neural information might be affected during anesthesia. The results of most investigations to date converge toward the conclusion that a common neural correlate of anesthetic-induced unresponsiveness is a consistent depression or functional disconnection of lateral frontoparietal networks, which are thought to be critical for consciousness of the environment. A reduction in the repertoire of brain states may contribute to the anesthetic disruption of large-scale information integration leading to unconsciousness. In future investigations, a systematic delineation of connectivity changes with multiple anesthetics using the same experimental design and the same analytical method will be desirable. The critical neural events that account for the transition between responsive and unresponsive states should be assessed at similar anesthetic doses just below and above the loss or return of responsiveness. There will also be a need to identify a robust, sensitive, and reliable measure of information transfer. Ultimately, finding a behavior-independent measure of subjective experience that can track covert cognition in unresponsive subjects and a delineation of causal factors vs. correlated events will be essential to understand the neuronal basis of human consciousness and unconsciousness. PMID:27331780

Magnetic and SEM-EDS analyses of Tilia cordata leaves and PM10 filters as a complementary source of information on polluted air: Results from the city of Parma (Northern Italy).

PubMed

Mantovani, Luciana; Tribaudino, Mario; Solzi, Massimo; Barraco, Vera; De Munari, Eriberto; Pironi, Claudia

2018-08-01

In this work, both PM 10 filters and leaves have been collected, on a daily basis, over a period of five months and compared systematically. Filters were taken from an air-quality monitoring station and leaves from two Tilia cordata trees, both located near the railway station of Parma. SEM-EDS analysis on the surface and across the leaves shows that magnetic particles are almost entirely made of magnetite, and that they are found invariably on the leaves surface. The saturation isothermal magnetic remanence (SIRM) shows that for both filters and leaves the magnetic fraction mainly consists of a low coercivity, magnetite-like phase. The magnetic signals of filter and leaves and atmospheric PM concentrations are compared. The correlation is better for filters, mostly with parameters related to vehicular pollution, and improved for both filters and leaves once data were averaged on a 10 days basis. Filters and leaves equally show an increase in magnetic signal during the fall-winter period together with PM 10 content. The comparison between leaves and filters shows that: 1) leaves give a qualitative picture, and in our case they could be used as environmental proxies after averaging the results over multiple days; 2) the correlation with PM 10 is weaker, indicating that there is a PM 10 contribution from non-magnetic particles, like calcite and clay minerals, pollen and spores; 3) multidomain particles contribution from filters indicates a strong relation with vehicular polluters, suggesting the important role of larger particles; 4) magnetization from leaves and filters are weakly related, due to the different sampling lapse. Copyright © 2018 Elsevier Ltd. All rights reserved.

Y-Chromosomal Diversity in Europe Is Clinal and Influenced Primarily by Geography, Rather than by Language

PubMed Central

Rosser, Zoë H.; Zerjal, Tatiana; Hurles, Matthew E.; Adojaan, Maarja; Alavantic, Dragan; Amorim, António; Amos, William; Armenteros, Manuel; Arroyo, Eduardo; Barbujani, Guido; Beckman, Gunhild; Beckman, Lars; Bertranpetit, Jaume; Bosch, Elena; Bradley, Daniel G.; Brede, Gaute; Cooper, Gillian; Côrte-Real, Helena B. S. M.; de Knijff, Peter; Decorte, Ronny; Dubrova, Yuri E.; Evgrafov, Oleg; Gilissen, Anja; Glisic, Sanja; Gölge, Mukaddes; Hill, Emmeline W.; Jeziorowska, Anna; Kalaydjieva, Luba; Kayser, Manfred; Kivisild, Toomas; Kravchenko, Sergey A.; Krumina, Astrida; Kučinskas, Vaidutis; Lavinha, João; Livshits, Ludmila A.; Malaspina, Patrizia; Maria, Syrrou; McElreavey, Ken; Meitinger, Thomas A.; Mikelsaar, Aavo-Valdur; Mitchell, R. John; Nafa, Khedoudja; Nicholson, Jayne; Nørby, Søren; Pandya, Arpita; Parik, Jüri; Patsalis, Philippos C.; Pereira, Luísa; Peterlin, Borut; Pielberg, Gerli; Prata, Maria João; Previderé, Carlo; Roewer, Lutz; Rootsi, Siiri; Rubinsztein, D. C.; Saillard, Juliette; Santos, Fabrício R.; Stefanescu, Gheorghe; Sykes, Bryan C.; Tolun, Aslihan; Villems, Richard; Tyler-Smith, Chris; Jobling, Mark A.

2000-01-01

Clinal patterns of autosomal genetic diversity within Europe have been interpreted in previous studies in terms of a Neolithic demic diffusion model for the spread of agriculture; in contrast, studies using mtDNA have traced many founding lineages to the Paleolithic and have not shown strongly clinal variation. We have used 11 human Y-chromosomal biallelic polymorphisms, defining 10 haplogroups, to analyze a sample of 3,616 Y chromosomes belonging to 47 European and circum-European populations. Patterns of geographic differentiation are highly nonrandom, and, when they are assessed using spatial autocorrelation analysis, they show significant clines for five of six haplogroups analyzed. Clines for two haplogroups, representing 45% of the chromosomes, are continentwide and consistent with the demic diffusion hypothesis. Clines for three other haplogroups each have different foci and are more regionally restricted and are likely to reflect distinct population movements, including one from north of the Black Sea. Principal-components analysis suggests that populations are related primarily on the basis of geography, rather than on the basis of linguistic affinity. This is confirmed in Mantel tests, which show a strong and highly significant partial correlation between genetics and geography but a low, nonsignificant partial correlation between genetics and language. Genetic-barrier analysis also indicates the primacy of geography in the shaping of patterns of variation. These patterns retain a strong signal of expansion from the Near East but also suggest that the demographic history of Europe has been complex and influenced by other major population movements, as well as by linguistic and geographic heterogeneities and the effects of drift. PMID:11078479

Within-Subject Correlation Analysis to Detect Functional Areas Associated With Response Inhibition.

PubMed

Yamasaki, Tomoko; Ogawa, Akitoshi; Osada, Takahiro; Jimura, Koji; Konishi, Seiki

2018-01-01

Functional areas in fMRI studies are often detected by brain-behavior correlation, calculating across-subject correlation between the behavioral index and the brain activity related to a function of interest. Within-subject correlation analysis is also employed in a single subject level, which utilizes cognitive fluctuations in a shorter time period by correlating the behavioral index with the brain activity across trials. In the present study, the within-subject analysis was applied to the stop-signal task, a standard task to probe response inhibition, where efficiency of response inhibition can be evaluated by the stop-signal reaction time (SSRT). Since the SSRT is estimated, by definition, not in a trial basis but from pooled trials, the correlation across runs was calculated between the SSRT and the brain activity related to response inhibition. The within-subject correlation revealed negative correlations in the anterior cingulate cortex and the cerebellum. Moreover, the dissociation pattern was observed in the within-subject analysis when earlier vs. later parts of the runs were analyzed: negative correlation was dominant in earlier runs, whereas positive correlation was dominant in later runs. Regions of interest analyses revealed that the negative correlation in the anterior cingulate cortex, but not in the cerebellum, was dominant in earlier runs, suggesting multiple mechanisms associated with inhibitory processes that fluctuate on a run-by-run basis. These results indicate that the within-subject analysis compliments the across-subject analysis by highlighting different aspects of cognitive/affective processes related to response inhibition.

Higher order correlations of IRAS galaxies

NASA Technical Reports Server (NTRS)

Meiksin, Avery; Szapudi, Istvan; Szalay, Alexander

1992-01-01

The higher order irreducible angular correlation functions are derived up to the eight-point function, for a sample of 4654 IRAS galaxies, flux-limited at 1.2 Jy in the 60 microns band. The correlations are generally found to be somewhat weaker than those for the optically selected galaxies, consistent with the visual impression of looser clusters in the IRAS sample. It is found that the N-point correlation functions can be expressed as the symmetric sum of products of N - 1 two-point functions, although the correlations above the four-point function are consistent with zero. The coefficients are consistent with the hierarchical clustering scenario as modeled by Hamilton and by Schaeffer.

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

NASA Astrophysics Data System (ADS)

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

2012-09-01

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

A comparative study of psychophysical judgment of color reproductions on mobile displays between Europeans and Asians

NASA Astrophysics Data System (ADS)

Choi, Kyungah; Suk, Hyeon-Jeong

2015-01-01

The purpose of this study is to investigate the differences in the psychophysical judgment of mobile display color appearances between Europeans and Asians. A total of 50 participants, comprising 20 Europeans (9 French, 6 Swedish, 3 Norwegians, and 2 Germans) and 30 Asians (30 Koreans) participated in this experiment. A total of 18 display stimuli with different correlated color temperatures were presented, varying from 2,470 to 18,330 K. Each stimulus was viewed under 11 illuminants ranging from 2,530 to 19,760 K, while their illuminance was consistent around 500 lux. The subjects were asked to assess the optimal level of the display stimuli under different illuminants. In general, confirming the previous studies on color reproduction, we found a positive correlation in the correlated color temperatures between the illuminants and optimal displays. However, Europeans preferred a lower color temperature compared to Asians along the entire range of the illuminants. Two regression equations were derived to predict the optimal display color temperature (y) under varying illuminants (x) as follows: y = α + β*log(x), where α = -8770.37 and β = 4279.29 for European (R2 = 0.95, p < .05), and α = -16076.35 and β = 6388.41 for Asian (R2 = 0.85, p < .05). The findings provide the theoretical basis from which manufacturers can take a cultural-sensitive approach to enhancing their products' appeal in the global markets.

Characterization of Psychotic Experiences in Adolescence Using the Specific Psychotic Experiences Questionnaire: Findings From a Study of 5000 16-Year-Old Twins

PubMed Central

Ronald, Angelica; Sieradzka, Dominika; Cardno, Alastair G.; Haworth, Claire M. A.; McGuire, Philip; Freeman, Daniel

2014-01-01

We aimed to characterize multiple psychotic experiences, each assessed on a spectrum of severity (ie, quantitatively), in a general population sample of adolescents. Over five thousand 16-year-old twins and their parents completed the newly devised Specific Psychotic Experiences Questionnaire (SPEQ); a subsample repeated it approximately 9 months later. SPEQ was investigated in terms of factor structure, intersubscale correlations, frequency of endorsement and reported distress, reliability and validity, associations with traits of anxiety, depression and personality, and sex differences. Principal component analysis revealed a 6-component solution: paranoia, hallucinations, cognitive disorganization, grandiosity, anhedonia, and parent-rated negative symptoms. These components formed the basis of 6 subscales. Correlations between different experiences were low to moderate. All SPEQ subscales, except Grandiosity, correlated significantly with traits of anxiety, depression, and neuroticism. Scales showed good internal consistency, test-retest reliability, and convergent validity. Girls endorsed more paranoia, hallucinations, and cognitive disorganization; boys reported more grandiosity and anhedonia and had more parent-rated negative symptoms. As in adults at high risk for psychosis and with psychotic disorders, psychotic experiences in adolescents are characterized by multiple components. The study of psychotic experiences as distinct dimensional quantitative traits is likely to prove an important strategy for future research, and the SPEQ is a self- and parent-report questionnaire battery that embodies this approach. PMID:24062593

Immunohistochemical Assessment of Mast Cells and Small Blood Vessels in Dentigerous Cyst, Odontogenic Keratocyst, and Periapical Cyst

PubMed Central

Kouhsoltani, Maryam; Moradzadeh Khiavi, Monir; Jamali, Golshan; Farnia, Samira

2015-01-01

Purpose: The aim of this study was to verify the density of mast cells (MCs) and microvessels in odontogenic cysts. Furthermore, the correlation between MCs and microvessels was evaluated to assess the contribution of MCs to angiogenesis and growth of odontogenic cysts. This approach may be a basis for the development of future pharmaceuticals addressed to MCs performance to manage odontogenic cysts. To our knowledge, no study investigating the correlation between MCs and microvessels has been performed to date. Methods: 60 cases of odontogenic cysts consisting of 20 radicular cysts (RCs), 20 odontogenic keratocysts (OKCs) and 20 dentigerous cysts (DCs) were included in this study. Five high power fields in superficial connective tissue and five high power fields in deep connective tissue were counted for each sample. Moreover, a total mean of ten fields was calculated. Results: RC showed the highest mean numbers of MCs and microvessels (p<0.05). The subepithelial zones of all cysts contained more MCs and microvessels compared to the deeper zones. A statistically significant correlation between the numbers of MCs and microvessels was not observed (r=0.00, p=0.49). Conclusion: Although the number of MCs was not significantly associated with microvessels, these cells may be related to the growth of odontogenic lesions, particularly RCs. Further studies on the in vivo functions of MCs will make the concept more clear. PMID:26793609

Rotational biomechanics of the elite golf swing: benchmarks for amateurs.

PubMed

Meister, David W; Ladd, Amy L; Butler, Erin E; Zhao, Betty; Rogers, Andrew P; Ray, Conrad J; Rose, Jessica

2011-08-01

The purpose of this study was to determine biomechanical factors that may influence golf swing power generation. Three-dimensional kinematics and kinetics were examined in 10 professional and 5 amateur male golfers. Upper-torso rotation, pelvic rotation, X-factor (relative hip-shoulder rotation), O-factor (pelvic obliquity), S-factor (shoulder obliquity), and normalized free moment were assessed in relation to clubhead speed at impact (CSI). Among professional golfers, results revealed that peak free moment per kilogram, peak X-factor, and peak S-factor were highly consistent, with coefficients of variation of 6.8%, 7.4%, and 8.4%, respectively. Downswing was initiated by reversal of pelvic rotation, followed by reversal of upper-torso rotation. Peak X-factor preceded peak free moment in all swings for all golfers, and occurred during initial downswing. Peak free moment per kilogram, X-factor at impact, peak X-factor, and peak upper-torso rotation were highly correlated to CSI (median correlation coefficients of 0.943, 0.943, 0.900, and 0.900, respectively). Benchmark curves revealed kinematic and kinetic temporal and spatial differences of amateurs compared with professional golfers. For amateurs, the number of factors that fell outside 1-2 standard deviations of professional means increased with handicap. This study identified biomechanical factors highly correlated to golf swing power generation and may provide a basis for strategic training and injury prevention.

Vertical self-sorting behavior in juvenile Chinook salmon (Oncorhynchus tshawytscha): evidence for family differences and variation in growth and morphology

USGS Publications Warehouse

Unrein, Julia R.; Billman, E.J.; Cogliati, Karen M.; Chitwood, Rob S.; Noakes, David L. G.; Schreck, Carl B.

2018-01-01

Life history variation is fundamental to the evolution of Pacific salmon and their persistence under variable conditions. We discovered that Chinook salmon sort themselves into surface- and bottom-oriented groups in tanks within days after exogenous feeding. We hypothesised that this behaviour is correlated with subsequent differences in body morphology and growth (as measured by final length and mass) observed later in life. We found consistent morphological differences between surface and bottom phenotypes. Furthermore, we found that surface and bottom orientation within each group is maintained for at least one year after the phenotypes were separated. These surface and bottom phenotypes are expressed across genetic stocks, brood years, and laboratories and we show that the proportion of surface- and bottom-oriented offspring also differed among families. Importantly, feed delivery location did not affect morphology or growth, and the surface fish were longer than bottom fish at the end of the rearing experiment. The body shape of the former correlates with wild individuals that rear in mainstem habitats and migrate in the fall as subyearlings and the latter resemble those that remain in the upper tributaries and migrate as yearling spring migrants. Our findings suggest that early self-sorting behaviour may have a genetic basis and be correlated with other phenotypic traits that are important indicators for juvenile migration timing.

The A14-scale: development and evaluation of a questionnaire for assessment of adherence and individual barriers.

PubMed

Jank, Susanne; Bertsche, Thilo; Schellberg, Dieter; Herzog, Wolfgang; Haefeli, Walter E

2009-08-01

To develop a questionnaire ("A14") for the description of adherence and individual barriers as basis for adherence-enhancing interventions in the clinical and pharmaceutical setting, and to compare it to the validated German MMAS (Morisky Medication Adherence Scale). Fourteen questions with a 5-item likert-scale from "never" (4) to "very often" (0) were given to 150 medical inpatients. According to their score, patients were classified into non-adherent (score <50) or adherent (score 50-56). On the dichotomous MMAS, "yes" is scored 0 and "no" 1 point, a total score of 4 indicating adherence. Patients with complete scales were compared with the remaining patients regarding socio-demographic factors. Descriptive statistics, Cronbach's Alpha, Spearman correlation, and kappa were computed. Eighty-three participants completed both scales. Patients with missing values differed significantly regarding age, education, and adherence according to MMAS. Cronbach's Alpha for A14 was 0.861. MMAS and A14 median total scores were 4 and 52, respectively. About 39.5% of patients were non-adherent as per MMAS compared to 40% as per A14; kappa was 0.262 (P = 0.016). The total scores correlated with a Rho-value of 0.43 (P < 0.001). The A14-scale showed good internal consistency and a significant correlation with the MMAS suggesting that it merits further investigation.

Removal of NOx and NOy in biomass burning plumes in the boundary layer over northern Australia

NASA Astrophysics Data System (ADS)

Takegawa, N.; Kondo, Y.; Koike, M.; Ko, M.; Kita, K.; Blake, D. R.; Nishi, N.; Hu, W.; Liley, J. B.; Kawakami, S.; Shirai, T.; Miyazaki, Y.; Ikeda, H.; Russel-Smith, J.; Ogawa, T.

2003-05-01

The Biomass Burning and Lightning Experiment Phase B (BIBLE-B) aircraft measurement campaign was conducted over the western Pacific and Australia in August and September 1999. In situ aircraft measurements of carbon monoxide (CO), nitric oxide (NO), total reactive nitrogen (NOy), ozone (O3), nonmethane hydrocarbons (NMHCs), and other species were made during BIBLE-B. Meteorological analysis shows that the trace gases emitted from biomass burning in northern Australia were mostly confined within the planetary boundary layer (below ˜3 km) by strong subsidence in the free troposphere. Removal processes of NOx (equal to measured NO + calculated NO2) and NOy in biomass burning plumes in the boundary layer are examined on the basis of correlation analysis. The photochemical lifetime of NOx in biomass burning plumes during the daytime is estimated to be 0.1 to 0.3 days using the correlations of NOx with short-lived NMHCs and hydroxyl radical (OH) concentration calculated from a constrained photochemical model. Correlation of NOy with CO shows that ˜60% of the NOy molecules originating from biomass burning were removed in the boundary layer within 2-3 days. This result is consistent with dry deposition of nitric acid (HNO3) in the plumes. It is likely that only a small fraction of NOy emitted from biomass burning was exported from the boundary layer to the free troposphere during the BIBLE-B period.

Immunohistochemical Assessment of Mast Cells and Small Blood Vessels in Dentigerous Cyst, Odontogenic Keratocyst, and Periapical Cyst.

PubMed

Kouhsoltani, Maryam; Moradzadeh Khiavi, Monir; Jamali, Golshan; Farnia, Samira

2015-12-01

The aim of this study was to verify the density of mast cells (MCs) and microvessels in odontogenic cysts. Furthermore, the correlation between MCs and microvessels was evaluated to assess the contribution of MCs to angiogenesis and growth of odontogenic cysts. This approach may be a basis for the development of future pharmaceuticals addressed to MCs performance to manage odontogenic cysts. To our knowledge, no study investigating the correlation between MCs and microvessels has been performed to date. 60 cases of odontogenic cysts consisting of 20 radicular cysts (RCs), 20 odontogenic keratocysts (OKCs) and 20 dentigerous cysts (DCs) were included in this study. Five high power fields in superficial connective tissue and five high power fields in deep connective tissue were counted for each sample. Moreover, a total mean of ten fields was calculated. RC showed the highest mean numbers of MCs and microvessels (p<0.05). The subepithelial zones of all cysts contained more MCs and microvessels compared to the deeper zones. A statistically significant correlation between the numbers of MCs and microvessels was not observed (r=0.00, p=0.49). Although the number of MCs was not significantly associated with microvessels, these cells may be related to the growth of odontogenic lesions, particularly RCs. Further studies on the in vivo functions of MCs will make the concept more clear.

Clinical and genetic characterization of classical forms of familial adenomatous polyposis: a Spanish population study.

PubMed

Rivera, B; González, S; Sánchez-Tomé, E; Blanco, I; Mercadillo, F; Letón, R; Benítez, J; Robledo, M; Capellá, G; Urioste, M

2011-04-01

Classical familial adenomatous polyposis (FAP) is characterized by the appearance of >100 colorectal adenomas. We screened the APC and MUTYH genes for mutations and evaluated the genotype-phenotype correlation in 136 Spanish classical FAP families. APC/MUTYH mutations were detected in 107 families. Sixty-four distinct APC point mutations were detected in 95 families of which all were truncating mutations. A significant proportion (39.6%) had not been previously reported. Mutations were spread over the entire coding region and great rearrangements were identified in six families. Another six families exhibited biallelic MUTYH mutations. No APC or MUTYH mutations were detected in 29 families. These APC/MUTYH-negative families showed clinical differences with the APC-positive families. A poor correlation between phenotype and mutation site was observed. Our results highlight that a broad approach in the genetic study must be considered for classical FAP due to involvement of both APC and MUTYH and the heterogeneous spectrum of APC mutations observed in this Spanish population. The scarcely consistent genotype-phenotype correlation does not allow making specific recommendations regarding screening and management. Differences observed in APC/MUTYH-negative families may reflect a genetic basis other than mutations in APC and MUTYH genes for FAP predisposition. © The Author 2010. Published by Oxford University Press on behalf of the European Society for Medical Oncology.

Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations.

PubMed

Köhn, Andreas

2010-11-07

The coupled-cluster singles and doubles method augmented with single Slater-type correlation factors (CCSD-F12) determined by the cusp conditions (also denoted as SP ansatz) yields results close to the basis set limit with only small overhead compared to conventional CCSD. Quantitative calculations on many-electron systems, however, require to include the effect of connected triple excitations at least. In this contribution, the recently proposed [A. Köhn, J. Chem. Phys. 130, 131101 (2009)] extended SP ansatz and its application to the noniterative triples correction CCSD(T) is reviewed. The approach allows to include explicit correlation into connected triple excitations without introducing additional unknown parameters. The explicit expressions are presented and analyzed, and possible simplifications to arrive at a computationally efficient scheme are suggested. Numerical tests based on an implementation obtained by an automated approach are presented. Using a partial wave expansion for the neon atom, we can show that the proposed ansatz indeed leads to the expected (L(max)+1)(-7) convergence of the noniterative triples correction, where L(max) is the maximum angular momentum in the orbital expansion. Further results are reported for a test set of 29 molecules, employing Peterson's F12-optimized basis sets. We find that the customary approach of using the conventional noniterative triples correction on top of a CCSD-F12 calculation leads to significant basis set errors. This, however, is not always directly visible for total CCSD(T) energies due to fortuitous error compensation. The new approach offers a thoroughly explicitly correlated CCSD(T)-F12 method with improved basis set convergence of the triples contributions to both total and relative energies.

Investigating High School Students' Conceptualizations of the Biological Basis of Learning

ERIC Educational Resources Information Center

Fulop, Rebecca M.; Tanner, Kimberly D.

2012-01-01

Students go to school to learn. How much, however, do students understand about the biological basis of this everyday process? Blackwell et al. (1) demonstrated a correlation between education about learning and academic achievement. Yet there are few studies investigating high school students' conceptions of learning. In this mixed-methods…

FDE-vdW: A van der Waals inclusive subsystem density-functional theory.

PubMed

Kevorkyants, Ruslan; Eshuis, Henk; Pavanello, Michele

2014-07-28

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation-dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kevorkyants, Ruslan; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Eshuis, Henk

2014-07-28

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method.more » We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.« less

Long-Range Correlations and Memory in the Dynamics of Internet Interdomain Routing

PubMed Central

Havlin, Shlomo; Krioukov, Dmitri

2015-01-01

Data transfer is one of the main functions of the Internet. The Internet consists of a large number of interconnected subnetworks or domains, known as Autonomous Systems (ASes). Due to privacy and other reasons the information about what route to use to reach devices within other ASes is not readily available to any given AS. The Border Gateway Protocol (BGP) is responsible for discovering and distributing this reachability information to all ASes. Since the topology of the Internet is highly dynamic, all ASes constantly exchange and update this reachability information in small chunks, known as routing control packets or BGP updates. In the view of the quick growth of the Internet there are significant concerns with the scalability of the BGP updates and the efficiency of the BGP routing in general. Motivated by these issues we conduct a systematic time series analysis of BGP update rates. We find that BGP update time series are extremely volatile, exhibit long-term correlations and memory effects, similar to seismic time series, or temperature and stock market price fluctuations. The presented statistical characterization of BGP update dynamics could serve as a basis for validation of existing and developing better models of Internet interdomain routing. PMID:26529312

Turbulent scaling laws as solutions of the multi-point correlation equation using statistical symmetries

NASA Astrophysics Data System (ADS)

Oberlack, Martin; Rosteck, Andreas; Avsarkisov, Victor

2013-11-01

Text-book knowledge proclaims that Lie symmetries such as Galilean transformation lie at the heart of fluid dynamics. These important properties also carry over to the statistical description of turbulence, i.e. to the Reynolds stress transport equations and its generalization, the multi-point correlation equations (MPCE). Interesting enough, the MPCE admit a much larger set of symmetries, in fact infinite dimensional, subsequently named statistical symmetries. Most important, theses new symmetries have important consequences for our understanding of turbulent scaling laws. The symmetries form the essential foundation to construct exact solutions to the infinite set of MPCE, which in turn are identified as classical and new turbulent scaling laws. Examples on various classical and new shear flow scaling laws including higher order moments will be presented. Even new scaling have been forecasted from these symmetries and in turn validated by DNS. Turbulence modellers have implicitly recognized at least one of the statistical symmetries as this is the basis for the usual log-law which has been employed for calibrating essentially all engineering turbulence models. An obvious conclusion is to generally make turbulence models consistent with the new statistical symmetries.

Cognitive timing: neuropsychology and anatomic basis.

PubMed

Coslett, H Branch; Shenton, Jeff; Dyer, Tamarah; Wiener, Martin

2009-02-13

We report data from 31 subjects with focal hemisphere lesions (15 left hemisphere) as well as 16 normal controls on a battery of tasks assessing the estimation, production and reproduction of time intervals ranging from 2-12 s. Both visual and auditory stimuli were employed for the estimation and production tasks. First, ANOVAs were performed to assess the effect of stimulus modality on estimation and production tasks; a significant effect of stimulus modality was observed for the production but not the estimation task. Second, accuracy was significantly different for the 2 s interval as compared to longer intervals. Subsequent analyses of the data from 4-12 s stimuli demonstrated that patients with brain lesions were more variable than controls on the estimation and reproduction tasks. Additionally, patients with brain lesions but not controls exhibited significant differences in performance on the different tasks; patients with brain lesions under-produced but over-estimated time intervals of 4-12 s but performed relatively well on the reproduction task, a pattern of performance consistent with a "fast clock". There was a significant correlation between impaired performance and lesions of the parietal lobe but there was no effect of laterality of lesion or correlation between lateral frontal lobe lesions and impairment on any task.

Long-Range Correlations and Memory in the Dynamics of Internet Interdomain Routing.

PubMed

Kitsak, Maksim; Elmokashfi, Ahmed; Havlin, Shlomo; Krioukov, Dmitri

2015-01-01

Data transfer is one of the main functions of the Internet. The Internet consists of a large number of interconnected subnetworks or domains, known as Autonomous Systems (ASes). Due to privacy and other reasons the information about what route to use to reach devices within other ASes is not readily available to any given AS. The Border Gateway Protocol (BGP) is responsible for discovering and distributing this reachability information to all ASes. Since the topology of the Internet is highly dynamic, all ASes constantly exchange and update this reachability information in small chunks, known as routing control packets or BGP updates. In the view of the quick growth of the Internet there are significant concerns with the scalability of the BGP updates and the efficiency of the BGP routing in general. Motivated by these issues we conduct a systematic time series analysis of BGP update rates. We find that BGP update time series are extremely volatile, exhibit long-term correlations and memory effects, similar to seismic time series, or temperature and stock market price fluctuations. The presented statistical characterization of BGP update dynamics could serve as a basis for validation of existing and developing better models of Internet interdomain routing.

Usefulness of traditionally defined herbal properties for distinguishing prescriptions of traditional Chinese medicine from non-prescription recipes.

PubMed

Ung, C Y; Li, H; Kong, C Y; Wang, J F; Chen, Y Z

2007-01-03

Traditional Chinese medicine (TCM) has been widely practiced and is considered as an attractive to conventional medicine. Multi-herb recipes have been routinely used in TCM. These have been formulated by using TCM-defined herbal properties (TCM-HPs), the scientific basis of which is unclear. The usefulness of TCM-HPs was evaluated by analyzing the distribution pattern of TCM-HPs of the constituent herbs in 1161 classical TCM prescriptions, which shows patterns of multi-herb correlation. Two artificial intelligence (AI) methods were used to examine whether TCM-HPs are capable of distinguishing TCM prescriptions from non-TCM recipes. Two AI systems were trained and tested by using 1161 TCM prescriptions, 11,202 non-TCM recipes, and two separate evaluation methods. These systems correctly classified 83.1-97.3% of the TCM prescriptions, 90.8-92.3% of the non-TCM recipes. These results suggest that TCM-HPs are capable of separating TCM prescriptions from non-TCM recipes, which are useful for formulating TCM prescriptions and consistent with the expected correlation between TCM-HPs and the physicochemical properties of herbal ingredients responsible for producing the collective pharmacological and other effects of specific TCM prescriptions.

Effects of Composite Pions on the Chiral Condensate within the PNJL Model at Finite Temperature

NASA Astrophysics Data System (ADS)

Blaschke, D.; Dubinin, A.; Ebert, D.; Friesen, A. V.

2018-05-01

We investigate the effect of composite pions on the behaviour of the chiral condensate at finite temperature within the Polyakov-loop improved NJL model. To this end we treat quark-antiquark correlations in the pion channel (bound states and scattering continuum) within a Beth-Uhlenbeck approach that uses medium-dependent phase shifts. A striking medium effect is the Mott transition which occurs when the binding energy vanishes and the discrete pion bound state merges the continuum. This transition is triggered by the lowering of the continuum edge due to the chiral restoration transition. This in turn also entails a modification of the Polyakov-loop so that the SU(3) center symmetry gets broken at finite temperature and dynamical quarks (and gluons) appear in the system, taking over the role of the dominant degrees of freedom from the pions. At low temperatures our model reproduces the chiral perturbation theory result for the chiral condensate while at high temperatures the PNJL model result is recovered. The new aspect of the current work is a consistent treatment of the chiral restoration transition region within the Beth-Uhlenbeck approach on the basis of mesonic phase shifts for the treatment of the correlations.

Collisional rates based on the first potential energy surface of the NeH+ -He system

NASA Astrophysics Data System (ADS)

Bop, Cheikh T.; Hammami, K.; Faye, N. A. B.

2017-09-01

The potential energy surface is computed at the explicitly correlated coupled cluster with simple, second and perturbative triple excitation method (CCSD(T)-F12) in connection with the augmented-correlation consistent-polarized valence triple zeta (aug-cc-pVTZ) Gaussian basis set for the NeH+ -He system. The calculations were performed by first taking into account the vibration of the molecule and then averaging the so-obtained three-dimensional potential. From this average interaction potential, cross-sections among the 11 first rotational levels of NeH+ induced by collision with He are calculated for energies up to 4000 cm-1 using the quantum mechanical close coupling (CC) approach. Collisional rate coefficients are obtained by thermally averaging these cross-sections at low temperature (T ≤ 300 K). The propensity rules of the rotational transitions obtained in this paper are discussed and compared with those of HeH+ and ArH+ in collision with electron. This work may be helpful for the eventual investigations, both theoretical and experimental, focused to detect the key cationic noble gas hydride NeH+ in the interstellar and circumstellar media as well as in laboratory experiments.

Application of the Maximum Amplitude-Early Rise Correlation to Cycle 23

NASA Technical Reports Server (NTRS)

Willson, Robert M.; Hathaway, David H.

2004-01-01

On the basis of the maximum amplitude-early rise correlation, cycle 23 could have been predicted to be about the size of the mean cycle as early as 12 mo following cycle minimum. Indeed, estimates for the size of cycle 23 throughout its rise consistently suggested a maximum amplitude that would not differ appreciably from the mean cycle, contrary to predictions based on precursor information. Because cycle 23 s average slope during the rising portion of the solar cycle measured 2.4, computed as the difference between the conventional maximum (120.8) and minimum (8) amplitudes divided by the ascent duration in months (47), statistically speaking, it should be a cycle of shorter period. Hence, conventional sunspot minimum for cycle 24 should occur before December 2006, probably near July 2006 (+/-4 mo). However, if cycle 23 proves to be a statistical outlier, then conventional sunspot minimum for cycle 24 would be delayed until after July 2007, probably near December 2007 (+/-4 mo). In anticipation of cycle 24, a chart and table are provided for easy monitoring of the nearness and size of its maximum amplitude once onset has occurred (with respect to the mean cycle and using the updated maximum amplitude-early rise relationship).

A correlated ab initio study of the X2A1 and A2E states of MgCH3

NASA Technical Reports Server (NTRS)

Woon, D. E.

1996-01-01

The X2A1 and A2E states of the MgCH3 radical have been studied with correlation consistent basis sets and the coupled cluster method RCCSD(T) in order to compare with two recent experimental efforts [M. A. Anderson and L. M. Ziurys, Astrophys. J. 452, L157 (1995); R. Rubino, J. M. Williamson, and T. A. Miller, J. Chem. Phys. 103, 5964 (1995)]. The best computed values [RCCSD(T)/cc-pCVTZ] for the X2A1 state are (experimental results in parentheses): Ae = 160.433 GHz, Be = 10.948 GHz (B0 = 11.008 GHz), and Mue = 1.011 D. The Mg-CH3 bond is weak, 26.3 kcal/mol. Values for the A2E state are Ae = 154.648 GHz (A0 = 149.666 GHz), Be = 10.87 GHz (B0 = 10.932 GHz), and Mue = 1.022 D. The excitation energy (Te) for the A2E <-- X2A1 transition is 19 999 cm-1 (T00 = 20 030 cm-1). A brief discussion of bonding trends in Mg-containing radials is included.

Comparison of the performance of Ion Torrent chips in noninvasive prenatal trisomy detection.

PubMed

Wang, Yanlin; Wen, Zujia; Shen, Jiawei; Cheng, Weiwei; Li, Jun; Qin, Xiaolan; Ma, Duan; Shi, Yongyong

2014-07-01

Semiconductor high-throughput sequencing, represented by Ion Torrent PGM/Proton, proves to be feasible in the noninvasive prenatal diagnosis of fetal aneuploidies. It is commendable that, with less data and relevant cost also, an accurate result can be achieved owing to the high sensitivity and specificity of such kind of technology. We conducted a comparative analysis of the performance of four different Ion chips in detecting fetal chromosomal aneuploidies. Eight maternal plasma DNA samples, including four pregnancies with normal fetuses and four with trisomy 21 fetuses, were sequenced on Ion Torrent 314/316/318/PI chips, respectively. Results such as read mapped ratio, correlation coefficient and phred quality score were calculated and parallelly compared. All samples were correctly classified even with low-throughput chip, and, among the four chips, the 316 chip had the highest read mapped ratio, correlation coefficient, mean read length and phred quality score. All chips were well consistent with each other. Our results showed that all Ion chips are applicable in noninvasive prenatal fetal aneuploidy diagnosis. We recommend researchers or clinicians to use the appropriate chip with barcoding technology on the basis of the sample number.

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

DOE PAGES

Xu, Xuefei; Zheng, Jingjing; Yang, Ke R.; ...

2014-10-27

We report multistate trajectory simulations, including coherence, decoherence, and multidimensional tunneling, of phenol photodissociation dynamics. The calculations are based on full-dimensional anchor-points reactive potential surfaces and state couplings fit to electronic structure calculations including dynamical correlation with an augmented correlation-consistent polarized valence double-ζ basis set. The calculations successfully reproduce the experimentally observed bimodal character of the total kinetic energy release spectra and confirm the interpretation of the most recent experiments that the photodissociation process is dominated by tunneling. Analysis of the trajectories uncovers an unexpected dissociation pathway for one quantum excitation of the O–H stretching mode of the S 1more » state, namely, tunneling in a coherent mixture of states starting in a smaller R OH (~0.9–1.0 Å) region than has previously been invoked. The simulations also show that most trajectories do not pass close to the S 1–S 2 conical intersection (they have a minimum gap greater than 0.6 eV), they provide statistics on the out-of-plane angles at the locations of the minimum energy adiabatic gap, and they reveal information about which vibrational modes are most highly activated in the products.« less

Vocational Interests and Performance: A Quantitative Summary of Over 60 Years of Research.

PubMed

Nye, Christopher D; Su, Rong; Rounds, James; Drasgow, Fritz

2012-07-01

Despite early claims that vocational interests could be used to distinguish successful workers and superior students from their peers, interest measures are generally ignored in the employee selection literature. Nevertheless, theoretical descriptions of vocational interests from vocational and educational psychology have proposed that interest constructs should be related to performance and persistence in work and academic settings. Moreover, on the basis of Holland's (1959, 1997) theoretical predictions, congruence indices, which quantify the degree of similarity or person-environment fit between individuals and their occupations, should be more strongly related to performance than interest scores alone. Using a comprehensive review of the interest literature that spans more than 60 years of research, a meta-analysis was conducted to examine the veracity of these claims. A literature search identified 60 studies and approximately 568 correlations that addressed the relationship between interests and performance. Results showed that interests are indeed related to performance and persistence in work and academic contexts. In addition, the correlations between congruence indices and performance were stronger than for interest scores alone. Thus, consistent with interest theory, the fit between individuals and their environment was more predictive of performance than interest alone. © The Author(s) 2012.

The interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential

NASA Astrophysics Data System (ADS)

Liu, B.; McLean, A. D.

1989-08-01

We report the LM-2 helium dimer interaction potential, from helium separations of 1.6 Å to dissociation, obtained by careful convergence studies with respect to configuration space, through a sequence of interacting correlated fragment (ICF) wave functions, and with respect to the primitive Slater-type basis used for orbital expansion. Parameters of the LM-2 potential are re=2.969 Å, rm=2.642 Å, and De=10.94 K, in near complete agreement with those of the best experimental potential of Aziz, McCourt, and Wong [Mol. Phys. 61, 1487 (1987)], which are re=2.963 Å, rm=2.637 Å, and De=10.95 K. The computationally estimated accuracy of each point on the potential is given; at re it is 0.03 K. Extrapolation procedures used to produce the LM-2 potential make use of the orbital basis inconsistency (OBI) and configuration base inconsistency (CBI) adjustments to separated fragment energies when computing the interaction energy. These components of basis set superposition error (BSSE) are given a full discussion.

An Investigation of Attitude Consistency.

ERIC Educational Resources Information Center

Leonard, Wilbert M., II

The author explores some germane implications of cognitive consistency theory. An "affective-cognitive consistency" theory, which specifies the relationship between the affective and cognitive components of the attitude structure, was taken as the theoretical basis of this study. The theory suggests that by knowing what a person values, it should…

Signatures of correlated excitonic dynamics in two-dimensional spectroscopy of the Fenna-Matthew-Olson photosynthetic complex

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caram, Justin R.; Lewis, Nicholas H. C.; Fidler, Andrew F.

2012-03-14

Long-lived excitonic coherence in photosynthetic proteins has become an exciting area of research because it may provide design principles for enhancing the efficiency of energy transfer in a broad range of materials. In this publication, we provide new evidence that long-lived excitonic coherence in the Fenna-Mathew-Olson pigment-protein (FMO) complex is consistent with the assumption of cross correlation in the site basis, indicating that each site shares bath fluctuations. We analyze the structure and character of the beating crosspeak between the two lowest energy excitons in two-dimensional (2D) electronic spectra of the FMO Complex. To isolate this dynamic signature, we usemore » the two-dimensional linear prediction Z-transform as a platform for filtering coherent beating signatures within 2D spectra. By separating signals into components in frequency and decay rate representations, we are able to improve resolution and isolate specific coherences. This strategy permits analysis of the shape, position, character, and phase of these features. Simulations of the crosspeak between excitons 1 and 2 in FMO under different regimes of cross correlation verify that statistically independent site fluctuations do not account for the elongation and persistence of the dynamic crosspeak. To reproduce the experimental results, we invoke near complete correlation in the fluctuations experienced by the sites associated with excitons 1 and 2. This model contradicts ab initio quantum mechanic/molecular mechanics simulations that observe no correlation between the energies of individual sites. This contradiction suggests that a new physical model for long-lived coherence may be necessary. The data presented here details experimental results that must be reproduced for a physical model of quantum coherence in photosynthetic energy transfer.« less

Unraveling the intrafamilial correlations and heritability of tumor types in MEN1: a Groupe d'étude des Tumeurs Endocrines study.

PubMed

Thevenon, J; Bourredjem, A; Faivre, L; Cardot-Bauters, C; Calender, A; Le Bras, M; Giraud, S; Niccoli, P; Odou, M F; Borson-Chazot, F; Barlier, A; Lombard-Bohas, C; Clauser, E; Tabarin, A; Pasmant, E; Chabre, O; Castermans, E; Ruszniewski, P; Bertherat, J; Delemer, B; Christin-Maitre, S; Beckers, A; Guilhem, I; Rohmer, V; Goichot, B; Caron, P; Baudin, E; Chanson, P; Groussin, L; Du Boullay, H; Weryha, G; Lecomte, P; Schillo, F; Bihan, H; Archambeaud, F; Kerlan, V; Bourcigaux, N; Kuhn, J M; Vergès, B; Rodier, M; Renard, M; Sadoul, J L; Binquet, C; Goudet, P

2015-12-01

MEN1, which is secondary to the mutation of the MEN1 gene, is a rare autosomal-dominant disease that predisposes mutation carriers to endocrine tumors. Most studies demonstrated the absence of direct genotype-phenotype correlations. The existence of a higher risk of death in the Groupe d'étude des Tumeurs Endocrines-cohort associated with a mutation in the JunD interacting domain suggests heterogeneity across families in disease expressivity. This study aims to assess the existence of modifying genetic factors by estimating the intrafamilial correlations and heritability of the six main tumor types in MEN1. The study included 797 patients from 265 kindred and studied seven phenotypic criteria: parathyroid and pancreatic neuroendocrine tumors (NETs) and pituitary, adrenal, bronchial, and thymic (thNET) tumors and the presence of metastasis. Intrafamilial correlations and heritability estimates were calculated from family tree data using specific validated statistical analysis software. Intrafamilial correlations were significant and decreased along parental degrees distance for pituitary, adrenal and thNETs. The heritability of these three tumor types was consistently strong and significant with 64% (s.e.m.=0.13; P<0.001) for pituitary tumor, 65% (s.e.m.=0.21; P<0.001) for adrenal tumors, and 97% (s.e.m.=0.41; P=0.006) for thNETs. The present study shows the existence of modifying genetic factors for thymus, adrenal, and pituitary MEN1 tumor types. The identification of at-risk subgroups of individuals within cohorts is the first step toward personalization of care. Next generation sequencing on this subset of tumors will help identify the molecular basis of MEN1 variable genetic expressivity. © 2015 European Society of Endocrinology.

Preliminary findings of an investigation into the relationship between national culture and EQ-5D value sets.

PubMed

Bailey, Henry; Kind, Paul

2010-10-01

Despite the growing importance of the EQ-5D descriptive system as a basis for the valuation of QALYs in cost-utility analysis, for most countries, there are no EQ-5D value sets. Researchers and policy makers wishing to use the EQ-5D descriptive system in a country for which there is no value set are advised to use one from a nearby or 'similar' population. Factors other than geographic proximity can affect the relative values of EQ-5D states. This study explores the links between national culture and EQ-5D value sets. Rank correlation analysis is used to explore relationships between the relative values of a set of EQ-5D states and dimensions of national culture. The latter are taken from Hofstede's framework which operationalizes national culture in five dimensions. For the data currently available (countries for which EQ-5D value sets and scores on dimensions of culture both exist), moderate and strong correlations were found between the culture dimension of power distance and individualism and the EQ-5D dimensions of pain/discomfort and anxiety/depression. Moderate correlations were also observed between the cultural dimension of masculinity and the EQ-5D dimensions of self care, usual activities and pain/discomfort. Uncertainty avoidance correlates with the EQ-5D dimension of anxiety/depression. The correlation patterns observed are generally consistent with a priori expectations based on the nature of the dimensions of culture and the EQ-5D model. This analysis demonstrates the potential of national culture in providing insight into the drivers of the relative values of EQ-5D dimensions for different countries and in informing decisions about which EQ-5D value sets to use in situations where one does not exist.

Developing Validity Evidence for the Written Pediatric History and Physical Exam Evaluation Rubric.

PubMed

King, Marta A; Phillipi, Carrie A; Buchanan, Paula M; Lewin, Linda O

The written history and physical examination (H&P) is an underutilized source of medical trainee assessment. The authors describe development and validity evidence for the Pediatric History and Physical Exam Evaluation (P-HAPEE) rubric: a novel tool for evaluating written H&Ps. Using an iterative process, the authors drafted, revised, and implemented the 10-item rubric at 3 academic institutions in 2014. Eighteen attending physicians and 5 senior residents each scored 10 third-year medical student H&Ps. Inter-rater reliability (IRR) was determined using intraclass correlation coefficients. Cronbach α was used to report consistency and Spearman rank-order correlations to determine relationships between rubric items. Raters provided a global assessment, recorded time to review and score each H&P, and completed a rubric utility survey. Overall intraclass correlation was 0.85, indicating adequate IRR. Global assessment IRR was 0.89. IRR for low- and high-quality H&Ps was significantly greater than for medium-quality ones but did not differ on the basis of rater category (attending physician vs. senior resident), note format (electronic health record vs nonelectronic), or student diagnostic accuracy. Cronbach α was 0.93. The highest correlation between an individual item and total score was for assessments was 0.84; the highest interitem correlation was between assessment and differential diagnosis (0.78). Mean time to review and score an H&P was 16.3 minutes; residents took significantly longer than attending physicians. All raters described rubric utility as "good" or "very good" and endorsed continued use. The P-HAPEE rubric offers a novel, practical, reliable, and valid method for supervising physicians to assess pediatric written H&Ps. Copyright © 2016 Academic Pediatric Association. Published by Elsevier Inc. All rights reserved.

Reliability of Sleep Measures from Four Personal Health Monitoring Devices Compared to Research-Based Actigraphy and Polysomnography.

PubMed

Mantua, Janna; Gravel, Nickolas; Spencer, Rebecca M C

2016-05-05

Polysomnography (PSG) is the "gold standard" for monitoring sleep. Alternatives to PSG are of interest for clinical, research, and personal use. Wrist-worn actigraph devices have been utilized in research settings for measures of sleep for over two decades. Whether sleep measures from commercially available devices are similarly valid is unknown. We sought to determine the validity of five wearable devices: Basis Health Tracker, Misfit Shine, Fitbit Flex, Withings Pulse O2, and a research-based actigraph, Actiwatch Spectrum. We used Wilcoxon Signed Rank tests to assess differences between devices relative to PSG and correlational analysis to assess the strength of the relationship. Data loss was greatest for Fitbit and Misfit. For all devices, we found no difference and strong correlation of total sleep time with PSG. Sleep efficiency differed from PSG for Withings, Misfit, Fitbit, and Basis, while Actiwatch mean values did not differ from that of PSG. Only mean values of sleep efficiency (time asleep/time in bed) from Actiwatch correlated with PSG, yet this correlation was weak. Light sleep time differed from PSG (nREM1 + nREM2) for all devices. Measures of Deep sleep time did not differ from PSG (SWS + REM) for Basis. These results reveal the current strengths and limitations in sleep estimates produced by personal health monitoring devices and point to a need for future development.

The Pariser-Parr-Pople model for trans-polyenes. I. Ab initio and semiempirical study of the bond alternation in trans-butadiene

NASA Astrophysics Data System (ADS)

Förner, Wolfgang

1992-03-01

Ab initio investigations of the bond alternation in butadiene are presented. The atomic basis sets applied range from minimal to split valence plus polarization quality. With the latter one the Hartree-Fock limit for the bond alternation is reached. Correlation is considered on Møller-Plesset many-body perturbation theory of second order (MP2), linear coupled cluster doubles (L-CCD) and coupled cluster doubles (CCD) level. For the smaller basis sets it is shown that for the bond alternation π-π correlations are essential while the effects of σ-σ and σ-π correlations are, though large, nearly independent of bond alternation. On MP2 level the variation of σ-π correlation with bond alternation is surprisingly large. This is discussed as an artefact of MP2. Comparative Su-Schrieffer-Heeger (SSH) and Pariser-Parr-Pople (PPP) calculations show that these models in their usual parametrizations cannot reproduce the ab initio results.

Validity of wearable activity monitors for tracking steps and estimating energy expenditure during a graded maximal treadmill test.

PubMed

Kendall, Bradley; Bellovary, Bryanne; Gothe, Neha P

2018-06-04

The purpose of this study was to assess the accuracy of energy expenditure (EE) estimation and step tracking abilities of six activity monitors (AMs) in relation to indirect calorimetry and hand counted steps and assess the accuracy of the AMs between high and low fit individuals in order to assess the impact of exercise intensity. Fifty participants wore the Basis watch, Fitbit Flex, Polar FT7, Jawbone, Omron pedometer, and Actigraph during a maximal graded treadmill test. Correlations, intra-class correlations, and t-tests determined accuracy and agreement between AMs and criterions. The results indicate that the Omron, Fitbit, and Actigraph were accurate for measuring steps while the Basis and Jawbone significantly underestimated steps. All AMs were significantly correlated with indirect calorimetry, however, no devices showed agreement (p < .05). When comparing low and high fit groups, correlations between AMs and indirect calorimetry improved for the low fit group, suggesting AMs may be better at measuring EE at lower intensity exercise.

Large-scale diversity of slope fishes: pattern inconsistency between multiple diversity indices.

PubMed

Gaertner, Jean-Claude; Maiorano, Porzia; Mérigot, Bastien; Colloca, Francesco; Politou, Chrissi-Yianna; Gil De Sola, Luis; Bertrand, Jacques A; Murenu, Matteo; Durbec, Jean-Pierre; Kallianiotis, Argyris; Mannini, Alessandro

2013-01-01

Large-scale studies focused on the diversity of continental slope ecosystems are still rare, usually restricted to a limited number of diversity indices and mainly based on the empirical comparison of heterogeneous local data sets. In contrast, we investigate large-scale fish diversity on the basis of multiple diversity indices and using 1454 standardized trawl hauls collected throughout the upper and middle slope of the whole northern Mediterranean Sea (36°3'- 45°7' N; 5°3'W - 28°E). We have analyzed (1) the empirical relationships between a set of 11 diversity indices in order to assess their degree of complementarity/redundancy and (2) the consistency of spatial patterns exhibited by each of the complementary groups of indices. Regarding species richness, our results contrasted both the traditional view based on the hump-shaped theory for bathymetric pattern and the commonly-admitted hypothesis of a large-scale decreasing trend correlated with a similar gradient of primary production in the Mediterranean Sea. More generally, we found that the components of slope fish diversity we analyzed did not always show a consistent pattern of distribution according either to depth or to spatial areas, suggesting that they are not driven by the same factors. These results, which stress the need to extend the number of indices traditionally considered in diversity monitoring networks, could provide a basis for rethinking not only the methodological approach used in monitoring systems, but also the definition of priority zones for protection. Finally, our results call into question the feasibility of properly investigating large-scale diversity patterns using a widespread approach in ecology, which is based on the compilation of pre-existing heterogeneous and disparate data sets, in particular when focusing on indices that are very sensitive to sampling design standardization, such as species richness.

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

PubMed

Li Manni, Giovanni; Smart, Simon D; Alavi, Ali

2016-03-08

A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.

Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2017-11-15

A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

[Checklist Development for Women-Doctor-Friendly Working Conditions in a Hospital Setting].

PubMed

Horie, Saki; Takeuchi, Masumi; Yamaoka, Kazue; Nohara, Michiko; Hasunuma, Naoko; Okinaga, Hiroko; Nomura, Kyoko

2015-01-01

This study aims to develop a scale of "women-doctor-friendly working conditions in a hospital setting". A task team consisting of relevant people including a medical doctor and a hospital personnel identified 36 items related to women-doctor-friendly working conditions. From December in 2012 to January in 2013, we sent a self-administered questionnaire to 807 full-time employees including faculty members and medical doctors who worked for a university-affiliated hospital. We asked them to score the extent to which they think it is necessary for women doctors to balance between work and gender role responsibilities on the basis of the Likert scale. We carried out a factor analysis and computed Cronbach's alpha to develop a scale and investigated its construct validity and reliability. Of the 807 employees, 291 returned the questionnaires (response rate, 36.1%). The item-total correlation (between an individual item score and the total score) coefficient was in the range from 0.44 to 0.68. In factor analysis, we deleted six items, and five factors were extracted on the basis of the least likelihood method with the oblique Promax rotation. The factors were termed "gender equality action in an organization", "the compliance of care leave in both sexes and parental leave in men", "balance between life events and work", "childcare support at the workplace", and "flexible employment status". The Cronbach's alpha values of all the factors and the total items were 0.82-0.89 and 0.93, respectively, suggesting that the scale we developed has high reliability. The result indicated that the scale of women-doctor-friendly working conditions consisting of five factors with 30 items is highly validated and reliable.

Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation.

PubMed

Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph; Auer, Alexander A; Neese, Frank; Cavallo, Luigi

2017-04-05

In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (<2 kcal mol -1 ) for some reactions of Na, Mg, Ca, Sr, Ba and Pb, while for a few reactions of Ca and Ba deviations up to 40 kcal mol -1 have been obtained. Large errors are both due to artificial mixing of the core (sub-valence) orbitals of metals and the valence orbitals of oxygen and halogens in the molecular orbitals treated as core, and due to neglecting core-core and core-valence correlation effects. These large errors are reduced to a few kcal mol -1 if the AE approach is used or the sub-valence orbitals of metals are included in the correlation treatment. On the technical side, the CCSD(T) and DLPNO-CCSD(T) results differ by a fraction of kcal mol -1 , indicating the latter method as the perfect choice when the CPU efficiency is essential. For completely black-box applications, as requested in catalysis or thermochemical calculations, we recommend the DLPNO-CCSD(T) method with all electrons that are not covered by effective core potentials included in the correlation treatment and correlation-consistent polarized core valence basis sets of cc-pwCVQZ(-PP) quality.

Experimental distinction between chaotic and strange nonchaotic attractors on the basis of consistency.

PubMed

Uenohara, Seiji; Mitsui, Takahito; Hirata, Yoshito; Morie, Takashi; Horio, Yoshihiko; Aihara, Kazuyuki

2013-06-01

We experimentally study strange nonchaotic attractors (SNAs) and chaotic attractors by using a nonlinear integrated circuit driven by a quasiperiodic input signal. An SNA is a geometrically strange attractor for which typical orbits have nonpositive Lyapunov exponents. It is a difficult problem to distinguish between SNAs and chaotic attractors experimentally. If a system has an SNA as a unique attractor, the system produces an identical response to a repeated quasiperiodic signal, regardless of the initial conditions, after a certain transient time. Such reproducibility of response outputs is called consistency. On the other hand, if the attractor is chaotic, the consistency is low owing to the sensitive dependence on initial conditions. In this paper, we analyze the experimental data for distinguishing between SNAs and chaotic attractors on the basis of the consistency.

Exploratory subsetting of autism families based on savant skills improves evidence of genetic linkage to 15q11-q13.

PubMed

Nurmi, Erika L; Dowd, Michael; Tadevosyan-Leyfer, Ovsanna; Haines, Jonathan L; Folstein, Susan E; Sutcliffe, James S

2003-07-01

Autism displays a remarkably high heritability but a complex genetic etiology. One approach to identifying susceptibility loci under these conditions is to define more homogeneous subsets of families on the basis of genetically relevant phenotypic or biological characteristics that vary from case to case. The authors performed a principal components analysis, using items from the Autism Diagnostic Interview, which resulted in six clusters of variables, five of which showed significant sib-sib correlation. The utility of these phenotypic subsets was tested in an exploratory genetic analysis of the autism candidate region on chromosome 15q11-q13. When the Collaborative Linkage Study of Autism sample was divided, on the basis of mean proband score for the "savant skills" cluster, the heterogeneity logarithm of the odds under a recessive model at D15S511, within the GABRB3 gene, increased from 0.6 to 2.6 in the subset of families in which probands had greater savant skills. These data are consistent with the genetic contribution of a 15q locus to autism susceptibility in a subset of affected individuals exhibiting savant skills. Similar types of skills have been noted in individuals with Prader-Willi syndrome, which results from deletions of this chromosomal region.

Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials

NASA Astrophysics Data System (ADS)

Wahnón, P.; Tablero, C.

2002-04-01

A metallic isolated band in the middle of the band gap of several III-V semiconductors has been predicted as photovoltaic materials with the possibility of providing substantially enhanced efficiencies. We have investigated the electronic band structures and lattice constants of GanAsmM and GanPmM with M=Sc, Ti, V, and Cr, to identify whether this isolated band is likely to exist by means of accurate calculations. For this task, we use the SIESTA program, an ab initio periodic density-functional method, fully self consistent in the local-density approximation. Norm-conserving, nonlocal pseudopotentials and confined linear combination of atomic orbitals have been used. We have carried out a case study of GanAsmTi and GanPmTi energy-band structure including analyses of the effect of the basis set, fine k-point mesh to ensure numerical convergence, structural parameters, and generalized gradient approximation for exchange and correlation corrections. We find the isolated intermediate band when one Ti atom replaces the position of one As (or P) atom in the crystal structure. For this kind of compound we show that the intermediate band relative position inside the band gap and width are sensitive to the dynamic relaxation of the crystal and the size of the basis set.

Calibration of Clinical Audio Recording and Analysis Systems for Sound Intensity Measurement.

PubMed

Maryn, Youri; Zarowski, Andrzej

2015-11-01

Sound intensity is an important acoustic feature of voice/speech signals. Yet recordings are performed with different microphone, amplifier, and computer configurations, and it is therefore crucial to calibrate sound intensity measures of clinical audio recording and analysis systems on the basis of output of a sound-level meter. This study was designed to evaluate feasibility, validity, and accuracy of calibration methods, including audiometric speech noise signals and human voice signals under typical speech conditions. Calibration consisted of 3 comparisons between data from 29 measurement microphone-and-computer systems and data from the sound-level meter: signal-specific comparison with audiometric speech noise at 5 levels, signal-specific comparison with natural voice at 3 levels, and cross-signal comparison with natural voice at 3 levels. Intensity measures from recording systems were then linearly converted into calibrated data on the basis of these comparisons, and validity and accuracy of calibrated sound intensity were investigated. Very strong correlations and quasisimilarity were found between calibrated data and sound-level meter data across calibration methods and recording systems. Calibration of clinical sound intensity measures according to this method is feasible, valid, accurate, and representative for a heterogeneous set of microphones and data acquisition systems in real-life circumstances with distinct noise contexts.

One look is worth a thousand words: New picture stimuli of interpersonal situations.

PubMed

Fuchs, Simon; Bohleber, Laura M; Ernst, Jutta; Soguel-Dit-Piquard, Jasmine; Boeker, Heinz; Richter, Andre

2018-06-01

This paper introduces a picture system that can be used in functional imaging experiments exploring interpersonal relations. This is important for psychotherapy research to understand the neural basis of psychological treatment effects. Pictures have many advantages for the design of functional imaging experiments, but no picture system illustrating interpersonal behavior patterns is, to date, available. We therefore developed, on the basis of a validated card-sorting test, the Interpersonal Relations Picture System. In summary, 43 pictures with 2 or more stick figures in different social situations and 9 control pictures were composed. To test the relation between each picture and the appropriate description, two successive online surveys, including 1058 and 675 individuals respectively, were conducted. Using two question types, the grade expressiveness of each picture was assessed. In total, 24 pictures and 6 control pictures met our criteria for sufficient strength and consistency with the appropriate description. Both measures are correlated with each other in all pictures illustrating interpersonal behavior, but not in the control pictures. Relations to other stimulus types and the applicability of the new picture system in functional neuroimaging methods are discussed. It is concluded that the new system will be helpful in studying the profound effect of relational change in psychotherapy.

Evolution of a Holocene delta driven by episodic sediment delivery and coseismic deformation, Puget Sound, Washington, USA

USGS Publications Warehouse

Barnhardt, W.A.; Sherrod, B.L.

2006-01-01

Episodic, large-volume pulses of volcaniclastic sediment and coseismic subsidence of the coast have influenced the development of a late Holocene delta at southern Puget Sound. Multibeam bathymetry, ground-penetrating radar (GPR) and vibracores were used to investigate the morphologic and stratigraphic evolution of the Nisqually River delta. Two fluvial–deltaic facies are recognized on the basis of GPR data and sedimentary characteristics in cores, which suggest partial emplacement from sediment-rich floods that originated on Mount Rainier. Facies S consists of stacked, sheet-like deposits of andesitic sand up to 4 m thick that are continuous across the entire width of the delta. Flat-lying, highly reflective surfaces separate the sand sheets and comprise important facies boundaries. Beds of massive, pumice- and charcoal-rich sand overlie one of the buried surfaces. Organic-rich material from that surface, beneath the massive sand, yielded a radiocarbon age that is time-correlative with a series of known eruptive events that generated lahars in the upper Nisqually River valley. Facies CF consists of linear sandbodies or palaeochannels incised into facies S on the lower delta plain. Radiocarbon ages of wood fragments in the sandy channel-fill deposits also correlate in time to lahar deposits in upstream areas. Intrusive, sand-filled dikes and sills indicate liquefaction caused by post-depositional ground shaking related to earthquakes. Continued progradation of the delta into Puget Sound is currently balanced by tidal-current reworking, which redistributes sediment into large fields of ebb- and flood-oriented bedforms.

Effects of roof and rainwater characteristics on copper concentrations in roof runoff.

PubMed

Bielmyer, Gretchen K; Arnold, W Ray; Tomasso, Joseph R; Isely, Jeff J; Klaine, Stephen J

2012-05-01

Copper sheeting is a common roofing material used in many parts of the world. However, copper dissolved from roof sheeting represents a source of copper ions to watersheds. Researchers have studied and recently developed a simple and efficient model to predict copper runoff rates. Important input parameters include precipitation amount, rain pH, and roof angle. We hypothesized that the length of a roof also positively correlates with copper concentration (thus, runoff rates) on the basis that runoff concentrations should positively correlate with contact time between acidic rain and the copper sheet. In this study, a novel system was designed to test and model the effects of roof length (length of roof from crown to the drip edge) on runoff copper concentrations relative to rain pH and roof angle. The system consisted of a flat-bottom copper trough mounted on an apparatus that allowed run length and slope to be varied. Water of known chemistry was trickled down the trough at a constant rate and sampled at the bottom. Consistent with other studies, as pH of the synthetic rainwater decreased, runoff copper concentrations increased. At all pH values tested, these results indicated that run length was more important in explaining variability in copper concentrations than was the roof slope. The regression equation with log-transformed data (R(2) = 0.873) accounted for slightly more variability than the equation with untransformed data (R(2) = 0.834). In log-transformed data, roof angle was not significant in predicting copper concentrations.

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach ismore » found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.« less

Volumetric calculations in an oil field: The basis method

USGS Publications Warehouse

Olea, R.A.; Pawlowsky, V.; Davis, J.C.

1993-01-01

The basis method for estimating oil reserves in place is compared to a traditional procedure that uses ordinary kriging. In the basis method, auxiliary variables that sum to the net thickness of pay are estimated by cokriging. In theory, the procedure should be more powerful because it makes full use of the cross-correlation between variables and forces the original variables to honor interval constraints. However, at least in our case study, the practical advantages of cokriging for estimating oil in place are marginal. ?? 1993.

Variance in population firing rate as a measure of slow time-scale correlation

PubMed Central

Snyder, Adam C.; Morais, Michael J.; Smith, Matthew A.

2013-01-01

Correlated variability in the spiking responses of pairs of neurons, also known as spike count correlation, is a key indicator of functional connectivity and a critical factor in population coding. Underscoring the importance of correlation as a measure for cognitive neuroscience research is the observation that spike count correlations are not fixed, but are rather modulated by perceptual and cognitive context. Yet while this context fluctuates from moment to moment, correlation must be calculated over multiple trials. This property undermines its utility as a dependent measure for investigations of cognitive processes which fluctuate on a trial-to-trial basis, such as selective attention. A measure of functional connectivity that can be assayed on a moment-to-moment basis is needed to investigate the single-trial dynamics of populations of spiking neurons. Here, we introduce the measure of population variance in normalized firing rate for this goal. We show using mathematical analysis, computer simulations and in vivo data how population variance in normalized firing rate is inversely related to the latent correlation in the population, and how this measure can be used to reliably classify trials from different typical correlation conditions, even when firing rate is held constant. We discuss the potential advantages for using population variance in normalized firing rate as a dependent measure for both basic and applied neuroscience research. PMID:24367326

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

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

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

Novel density functional methodology for the computation of accurate electronic and thermodynamic properties of molecular systems and improved long-range behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kafafi, S.A.

1998-12-10

A novel general purpose density functional methodology for the computation of accurate electronic and thermodynamic properties of molecules and improved long-range behavior is reported. Assuming the separability of the exchange (E{sub x}) and correlation (E{sub c}) contributions to the total exchange-correlation energy functional (E{sub xc}), the E{sub x} term consists of a hybrid mixture of 37.5% Hartree-Fock exchange and the appropriate local spin density exchange using the adiabatic connection formula. He demonstrated that E{sub x} and its corresponding potential V{sub x} [=dE{sub x}/d{rho}(r)] have the proper asymptotic limits at r = 0 and r {r_arrow} {infinity}, E{sub c} consists ofmore » the Vosko, Wilk, and Nusair formula for the free-electron gas correlation energy and a generalized gradient approximation term with one adjustable parameter. V{sub c} [=dE{sub c}/d{rho}(r)] was shown to obey the r {r_arrow} {infinity} limit of the corresponding potential derived from exact atomic exchange-correlation computations; namely, V{sub c} is proportional to r{sup {minus}4}. Most importantly, he demonstrated that, at r values where dispersion forces are operating, V{sub c} is proportional to 1/r{sup n} (n = 4, 6, 8, {hor_ellipsis}). The reported method was denoted by K2-BVWN because it used two adjustable parameters in its formulation. The K2-BVWN scheme scales as N{sup 3}, where N is the number of basis functions, compared to {approximately}N{sup 7} for Gaussian-2 (G2) ab initio theory and related methods, {approximately}N{sup 5} for Barone`s mPW1,3PW, and {approximately}N{sup 4} for Becke`s three-parameter density functional approaches. The G2 data set complemented by the reported molecular systems investigated in this work was recommended as a critical test for evaluating novel ab initio and density functional methodologies. The K2-BVWN method has been implemented in the Gaussian series of programs.« less

DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid

NASA Astrophysics Data System (ADS)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2015-02-01

The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule.

CRISPR Diversity and Microevolution in Clostridium difficile

PubMed Central

Andersen, Joakim M.; Shoup, Madelyn; Robinson, Cathy; Britton, Robert; Olsen, Katharina E.P.; Barrangou, Rodolphe

2016-01-01

Abstract Virulent strains of Clostridium difficile have become a global health problem associated with morbidity and mortality. Traditional typing methods do not provide ideal resolution to track outbreak strains, ascertain genetic diversity between isolates, or monitor the phylogeny of this species on a global basis. Here, we investigate the occurrence and diversity of clustered regularly interspaced short palindromic repeats (CRISPR) and CRISPR-associated genes (cas) in C. difficile to assess the potential of CRISPR-based phylogeny and high-resolution genotyping. A single Type-IB CRISPR-Cas system was identified in 217 analyzed genomes with cas gene clusters present at conserved chromosomal locations, suggesting vertical evolution of the system, assessing a total of 1,865 CRISPR arrays. The CRISPR arrays, markedly enriched (8.5 arrays/genome) compared with other species, occur both at conserved and variable locations across strains, and thus provide a basis for typing based on locus occurrence and spacer polymorphism. Clustering of strains by array composition correlated with sequence type (ST) analysis. Spacer content and polymorphism within conserved CRISPR arrays revealed phylogenetic relationship across clades and within ST. Spacer polymorphisms of conserved arrays were instrumental for differentiating closely related strains, e.g., ST1/RT027/B1 strains and pathogenicity locus encoding ST3/RT001 strains. CRISPR spacers showed sequence similarity to phage sequences, which is consistent with the native role of CRISPR-Cas as adaptive immune systems in bacteria. Overall, CRISPR-Cas sequences constitute a valuable basis for genotyping of C. difficile isolates, provide insights into the micro-evolutionary events that occur between closely related strains, and reflect the evolutionary trajectory of these genomes. PMID:27576538

Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials.

PubMed

Chao, Shih-Wei; Li, Arvin Huang-Te; Chao, Sheng D

2009-09-01

Intermolecular interaction energy data for the methane dimer have been calculated at a spectroscopic accuracy and employed to construct an ab initio potential energy surface (PES) for molecular dynamics (MD) simulations of fluid methane properties. The full potential curves of the methane dimer at 12 symmetric conformations were calculated by the supermolecule counterpoise-corrected second-order Møller-Plesset (MP2) perturbation theory. Single-point coupled cluster with single and double and perturbative triple excitations [CCSD(T)] calculations were also carried out to calibrate the MP2 potentials. We employed Pople's medium size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (cc-pVXZ and aug-cc-pVXZ, X = D, T, Q). For each conformer, the intermolecular carbon-carbon separation was sampled in a step 0.1 A for a range of 3-9 A, resulting in a total of 732 configuration points calculated. The MP2 binding curves display significant anisotropy with respect to the relative orientations of the dimer. The potential curves at the complete basis set (CBS) limit were estimated using well-established analytical extrapolation schemes. A 4-site potential model with sites located at the hydrogen atoms was used to fit the ab initio potential data. This model stems from a hydrogen-hydrogen repulsion mechanism to explain the stability of the dimer structure. MD simulations using the ab initio PES show quantitative agreements on both the atom-wise radial distribution functions and the self-diffusion coefficients over a wide range of experimental conditions. Copyright 2008 Wiley Periodicals, Inc.

Correlates and determinants of physical activity in persons with spinal cord injury: A review using the International Classification of Functioning, Disability and Health as reference framework.

PubMed

Fekete, Christine; Rauch, Alexandra

2012-07-01

Participation in physical activity (PA) decreases after the onset of a spinal cord injury (SCI) and is generally low in persons with SCI. To provide an overview of findings on correlates/determinants of PA in persons with SCI applying the International Classification of Functioning, Disability and Health (ICF) to analyze and report results. A systematic literature review using the databases MEDLINE, PsycINFO, SSCI, and CINHAL was conducted. Independent variables were extracted and linked to ICF codes. Quality of evidence was rated using internationally accepted standards. Overall, evidence quality of the 25 included studies is low. Environmental Factors were consistently found as correlates of PA, whereas Personal Factors (socio-demographics and psychological constructs) were weakly associated with PA in the SCI population. Associations with Body Functions, Body Structures, Activities and Participation and Health Conditions were less frequently studied. Although quality of evidence of reviewed literature is low, results indicate that rather environmental barriers than the 'classical' socio-demographic factors known from social epidemiology correlate with PA in persons with SCI. There is insufficient evidence to draw conclusions concerning the association of Body Functions and Structures and Activity and Participation with PA. Future research is encouraged to better understand the interplay between functioning, contextual factors, health conditions and PA in SCI to establish a sound basis for intervention planning in this special needs population. In addition, our experience showed that linking study results to the ICF facilitates data analysis and reporting. Copyright © 2012 Elsevier Inc. All rights reserved.

Brain structure correlates of urban upbringing, an environmental risk factor for schizophrenia.

PubMed

Haddad, Leila; Schäfer, Axel; Streit, Fabian; Lederbogen, Florian; Grimm, Oliver; Wüst, Stefan; Deuschle, Michael; Kirsch, Peter; Tost, Heike; Meyer-Lindenberg, Andreas

2015-01-01

Urban upbringing has consistently been associated with schizophrenia, but which specific environmental exposures are reflected by this epidemiological observation and how they impact the developing brain to increase risk is largely unknown. On the basis of prior observations of abnormal functional brain processing of social stress in urban-born humans and preclinical evidence for enduring structural brain effects of early social stress, we investigated a possible morphological correlate of urban upbringing in human brain. In a sample of 110 healthy subjects studied with voxel-based morphometry, we detected a strong inverse correlation between early-life urbanicity and gray matter (GM) volume in the right dorsolateral prefrontal cortex (DLPFC, Brodmann area 9). Furthermore, we detected a negative correlation of early-life urbanicity and GM volumes in the perigenual anterior cingulate cortex (pACC) in men only. Previous work has linked volume reductions in the DLPFC to the exposure to psychosocial stress, including stressful experiences in early life. Besides, anatomical and functional alterations of this region have been identified in schizophrenic patients and high-risk populations. Previous data linking functional hyperactivation of pACC during social stress to urban upbringing suggest that the present interaction effect in brain structure might contribute to an increased risk for schizophrenia in males brought up in cities. Taken together, our results suggest a neural mechanism by which early-life urbanicity could impact brain architecture to increase the risk for schizophrenia. © The Author 2014. Published by Oxford University Press on behalf of the Maryland Psychiatric Research Center. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Optimal modeling of 1D azimuth correlations in the context of Bayesian inference

NASA Astrophysics Data System (ADS)

De Kock, Michiel B.; Eggers, Hans C.; Trainor, Thomas A.

2015-09-01

Analysis and interpretation of spectrum and correlation data from high-energy nuclear collisions is currently controversial because two opposing physics narratives derive contradictory implications from the same data, one narrative claiming collision dynamics is dominated by dijet production and projectile-nucleon fragmentation, the other claiming collision dynamics is dominated by a dense, flowing QCD medium. Opposing interpretations seem to be supported by alternative data models, and current model-comparison schemes are unable to distinguish between them. There is clearly need for a convincing new methodology to break the deadlock. In this study we introduce Bayesian inference (BI) methods applied to angular correlation data as a basis to evaluate competing data models. For simplicity the data considered are projections of two-dimensional (2D) angular correlations onto a 1D azimuth from three centrality classes of 200-GeV Au-Au collisions. We consider several data models typical of current model choices, including Fourier series (FS) and a Gaussian plus various combinations of individual cosine components. We evaluate model performance with BI methods and with power-spectrum analysis. We find that FS-only models are rejected in all cases by Bayesian analysis, which always prefers a Gaussian. A cylindrical quadrupole cos(2 ϕ ) is required in some cases but rejected for 0%-5%-central Au-Au collisions. Given a Gaussian centered at the azimuth origin, "higher harmonics" cos(m ϕ ) for m >2 are rejected. A model consisting of Gaussian +dipole cos(ϕ )+quadrupole cos(2 ϕ ) provides good 1D data descriptions in all cases.

Multifractal cross-correlations between crude oil and tanker freight rate

NASA Astrophysics Data System (ADS)

Chen, Feier; Miao, Yuqi; Tian, Kang; Ding, Xiaoxu; Li, Tingyi

2017-05-01

Analysis of crude oil price and tanker freight rate volatility attract more attention as the mechanism is not only the basis of industrialization but also a vital role in economics, especially after the year 2008 when financial crisis notably blew the maritime transportation. In this paper, we studied the cross-correlations between the West Texas International crude oil (WTI) and Baltic Exchange Dirty Tanker Index (BDTI) employing the Multifractal Detrended Cross-Correlation Analysis (MF-DCCA). Empirical results show that the degree of short-term cross-correlation is higher than that in the long term and that the strength of multifractality after financial crisis is larger than that before. Moreover, the components of multifractal spectrum are quantified with the finite-size effect taken into consideration and an improved method in terms of constructing the surrogated time series provided. Numerical results show that the multifractality is generated mostly from the nonlinear and the fat-tailed probability distribution (PDF) part. Also, it is apparent that the PDF part changes a lot after the financial crisis. The research is contributory to risk management by providing various instructions for participants in shipping markets. Our main contribution is that we investigated both the multifractal features and the origin of multifractality and provided confirming evidence of multifractality through numerical results while applying quantitative analysis based on MF-DCCA; furthermore, the research is contributory to risk management since it provides instructions in both economic market and stock market simultaneously. However, constructing the surrogated series in order to obtain consistence seems less convincing which requires further discussion and attempts.

Leopard frog PCB levels and evaluation of EROD as a biomarker in Green Bay ecosystem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Y.W.; Karasov, W.H.; Patnode, K.P.

1995-12-31

The induction of mixed function oxidases has been shown to be a promising biomarker in many taxa of wildlife, though not yet tested for amphibians. The three hypotheses tested in this study were (1) activities of hepatic EROD of leopard frog (Rana pipiens) are induced following exposure to planar chlorinated PCBs, (2) tissue PCB residue levels of leopard frogs are positively correlated with their wetland sediment PCB levels, and (3) EROD activities are positively correlated with tissue PCB concentrations and sediment PCB. In the laboratory, EROD was increased 2--3 times seven days after i.p. injection with PCB 126 at dosesmore » {ge} 2.3 ppm (wet mass basis). Leopard frogs from seven sites along the Lower Fox River and Green Bay in 1994--1995 were assayed for hepatic EROD activities and total PCB levels in carcasses. Tissue PCB levels ranged from 3 to 152 ppb (including coplanar congeners) and were highest from sites with higher sediment PCB. EROD activity in frogs collected in August--September was not significantly correlated with frog body mass and was similar among sites with one exception. There was no significant correlation between EROD activity and tissue PCB concentration. This result was consistent with the fact that the frogs collected from the Green Bay ecosystem had relatively low PCB levels compared with what was required for induction in the laboratory. The authors conclude that EROD activity is not a sensitive biomarker of PCB exposure in leopard frogs in this ecosystem.« less

Neural correlates of creative thinking and schizotypy.

PubMed

Park, Haeme R P; Kirk, Ian J; Waldie, Karen E

2015-07-01

Empirical studies indicate a link between creativity and schizotypal personality traits, where individuals who score highly on schizotypy measures also display greater levels of creative behaviour. However, the exact nature of this relationship is not yet clear, with only a few studies examining this association using neuroimaging methods. In the present study, the neural substrates of creative thinking were assessed with a drawing task paradigm in healthy individuals using fMRI. These regions were then statistically correlated with the participants' level of schizotypy as measured by the Oxford-Liverpool Inventory of Feelings and Experiences (O-LIFE), which is a questionnaire consisting of four dimensions. Neural activations associated with the creativity task were observed in bilateral inferior temporal gyri, left insula, left parietal lobule, right angular gyrus, as well as regions in the prefrontal cortex. This widespread pattern of activation suggests that creative thinking utilises multiple neurocognitive networks, with creative production being the result of collaboration between these regions. Furthermore, the correlational analyses found the Unusual Experiences factor of the O-LIFE to be the most common dimension associated with these areas, followed by the Impulsive Nonconformity dimension. These correlations were negative, indicating that individuals who scored the highest in these factors displayed the least amount of activation when performing the creative task. This is in line with the idea that 'less is more' for creativity, where the deactivation of specific cortical areas may facilitate creativity. Thus, these findings contribute to the evidence of a common neural basis between creativity and schizotypy. Copyright © 2015 Elsevier Ltd. All rights reserved.

A neuroimaging investigation of attribute framing and individual differences

PubMed Central

Murch, Kevin B.

2014-01-01

Functional magnetic resonance imaging was used to evaluate the neural basis of framing effects. We tested the reflexive and reflective systems model of social cognition as it relates to framing. We also examined the relationships among frame susceptibility, intelligence and personality measures. Participants evaluated whether personal attributes applied to themselves from multiple perspectives and in positive and negative frames. Participants rated whether each statement was descriptive or not and endorsed positive frames more than negative frames. Individual differences on frame decisions enabled us to form high and low frame susceptibility groups. Endorsement of frame-consistent attributes was associated with personality factors, cognitive reflection and intelligence. Reflexive brain regions were associated with positive frames while reflective areas were associated with negative frames. Region of Interest analyses showed that frame-inconsistent responses were associated with increased activation within reflective cognitive control regions including the left dorsolateral prefrontal cortex (PFC), dorsomedial PFC and left ventrolateral PFC. Frame-consistent responses were associated with increased activation in the right orbitofrontal cortex. These results demonstrate that individual differences in frame susceptibility influence personal attribute evaluations. Overall, this study clarifies the neural correlates of the reflective and reflexive systems of social cognition as applied to decisions about social attributions. PMID:23988759

Closer look at time averages of the logistic map at the edge of chaos

NASA Astrophysics Data System (ADS)

Tirnakli, Ugur; Tsallis, Constantino; Beck, Christian

2009-05-01

The probability distribution of sums of iterates of the logistic map at the edge of chaos has been recently shown [U. Tirnakli , Phys. Rev. E 75, 040106(R) (2007)] to be numerically consistent with a q -Gaussian, the distribution which—under appropriate constraints—maximizes the nonadditive entropy Sq , which is the basis of nonextensive statistical mechanics. This analysis was based on a study of the tails of the distribution. We now check the entire distribution, in particular, its central part. This is important in view of a recent q generalization of the central limit theorem, which states that for certain classes of strongly correlated random variables the rescaled sum approaches a q -Gaussian limit distribution. We numerically investigate for the logistic map with a parameter in a small vicinity of the critical point under which conditions there is convergence to a q -Gaussian both in the central region and in the tail region and find a scaling law involving the Feigenbaum constant δ . Our results are consistent with a large number of already available analytical and numerical evidences that the edge of chaos is well described in terms of the entropy Sq and its associated concepts.

Reliability of Use, Abuse, and Dependence of Four Types of Inhalants in Adolescents and Young Adults

PubMed Central

Ridenour, Ty A.; Bray, Bethany C.; Cottler, Linda B.

2007-01-01

Inhalants, as a class of drugs, consists of heterogeneous substances that include some of the most dangerous drugs on a per use basis. Research on inhalant abuse has lagged behind other drugs partly because of the need for a diagnostic instrument of different types of inhalants. This study was conducted to obtain reliability estimates for the new Substance Abuse Module DSM-IV inhalants diagnoses for four types of inhalants: aerosols, gases, nitrites, and solvents as well as different diagnostic configurations of inhalant use. Participants were 162 community sample adolescents or young adults (mean age = 20.3 years, SD = 2.4). Two-thirds of the sample was male and 83.3% was Caucasian. Kappas and intraclass correlation coefficients were computed to estimate test-retest reliabilities. Results suggested (a) abuse was more common than dependence (34.6% vs. 12.3%), (b) reliabilities of abuse criteria and diagnosis were good to excellent across subtypes, and (c) reliabilities of dependence criteria and diagnoses were poor to good across subtypes. Alternative configurations of DSM-IV criteria that were consistent with previous research on adolescents provided excellent reliabilities across subtypes of inhalants. Moreover, 11.1% of participants experienced inhalants withdrawal. PMID:17576041

The variable and chaotic nature of professional golf performance.

PubMed

Stöckl, Michael; Lamb, Peter F

2018-05-01

In golf, unlike most other sports, individual performance is not the result of direct interactions between players. Instead decision-making and performance is influenced by numerous constraining factors affecting each shot. This study looked at the performance of PGA TOUR golfers in 2011 in terms of stability and variability on a shot-by-shot basis. Stability and variability were assessed using Recurrence Quantification Analysis (RQA) and standard deviation, respectively. About 10% of all shots comprised short stable phases of performance (3.7 ± 1.1 shots per stable phase). Stable phases tended to consist of shots of typical performance, rather than poor or exceptional shots; this finding was consistent for all shot categories. Overall, stability measures were not correlated with tournament performance. Variability across all shots was not related to tournament performance; however, variability in tee shots and short approach shots was higher than for other shot categories. Furthermore, tee shot variability was related to tournament standing: decreased variability was associated with better tournament ranking. The findings in this study showed that PGA TOUR golf performance is chaotic. Further research on amateur golf performance is required to determine whether the structure of amateur golf performance is universal.

Modern Prediction Methods for Turbomachine Performance

DTIC Science & Technology

1976-01-01

easier on the basis of C factor correlation. Generally, correlation has to be carefully established; statistical methods may be of good help when a , large...FLOW TURBOMACHINE BLADES Walker, G. J. Instn of Engrs,, Australia-3rd Australiasian Conference on Hydraulics 8 Fluid Mechanics-Proc, Nov 25-29 1968

Experimental and simulation flow rate analysis of the 3/2 directional pneumatic valve

NASA Astrophysics Data System (ADS)

Blasiak, Slawomir; Takosoglu, Jakub E.; Laski, Pawel A.; Pietrala, Dawid S.; Zwierzchowski, Jaroslaw; Bracha, Gabriel; Nowakowski, Lukasz; Blasiak, Malgorzata

The work includes a study on the comparative analysis of two test methods. The first method - numerical method, consists in determining the flow characteristics with the use of ANSYS CFX. A modeled poppet directional valve 3/2 3D CAD software - SolidWorks was used for this purpose. Based on the solid model that was developed, simulation studies of the air flow through the way valve in the software for computational fluid dynamics Ansys CFX were conducted. The second method - experimental, entailed conducting tests on a specially constructed test stand. The comparison of the test results obtained on the basis of both methods made it possible to determine the cross-correlation. High compatibility of the results confirms the usefulness of the numerical procedures. Thus, they might serve to determine the flow characteristics of directional valves as an alternative to a costly and time-consuming test stand.

Frameshifted prion proteins as pathological agents: quantitative considerations.

PubMed

Wills, Peter R

2013-05-21

A quantitatively consistent explanation for the titres of infectivity found in a variety of prion-containing preparations is provided on the basis that the ætiological agents of transmissible spongiform encephalopathy comprise a very small population fraction of prion protein (PrP) variants, which contain frameshifted elements in their N-terminal octapeptide-repeat regions. A mechanism for the replication of frameshifted prions is described and calculations are performed to obtain estimates of the concentration of these PrP variants in normal and infected brain, as well as their enrichment in products of protein misfolding cyclic amplification. These calculations resolve the lack of proper quantitative correlation between measures of infectivity and the presence of conformationally-altered, protease-resistant variants of PrP. Experiments, which could confirm or eventually exclude the role of frameshifted variants in the ætiology of prion disease, are suggested. Copyright © 2013 Elsevier Ltd. All rights reserved.

Inattention blindness to motion in area MT

PubMed Central

Harrison, Ian T.; Weiner, Katherine F.; Ghose, Geoffrey M.

2013-01-01

Subjects naturally form and use expectations to solve familiar tasks, but the accuracy of these expectations, and the neuronal mechanisms by which these expectations enhance behavior, are unclear. We trained animals (Macaca mulatta) in a challenging perceptual task in which the likelihood of a very brief pulse of motion was consistently modulated over time and space. Pulse likelihood had dramatic effects on behavior: unexpected pulses were nearly invisible to the animals. To examine the neuronal basis of such inattention blindness, we recorded from single neurons in the middle temporal (MT) area, an area related to motion perception. Fluctuations in how reliably MT neurons both signaled stimulus events and predicted behavioral choices were highly correlated with changes in performance over the course of individual trials. A simple neuronal pooling model reveals the dramatic behavioral effects of attention in this task can be completely explained by changes in the reliability of a small number of MT neurons. PMID:23658178

Biostratigraphy of the Cretaceous/Tertiary boundary in the Sirwan Valley (Sulaimani Region, Kurdistan, NE Iraq)

NASA Astrophysics Data System (ADS)

Sharbazheri, Khalid Mahmood; Ghafor, Imad Mahmood; Muhammed, Qahtan Ahmad

2009-10-01

The Cretaceous/Tertiary (K/T) boundary sequence, which crops out in the studied area is located within the High Folded Zone, in the Sirwan Valley, northeastern Iraq. These units mainly consist of flysch and flysch-type successions of thick clastic beds of Tanjero/Kolosh Formations. A detailed lithostratigraphic study is achieved on the outcropping uppermost part of the Upper Cretaceous successions (upper part of Tanjero Formation) and the lowermost part of the Kolosh Formation. On the basis of the identified planktonic foraminiferal assemblages, five biozones are recorded from the uppermost part of Tanjero Formation and four biozones from the lower part of the Kolosh Formation (Lower Paleocene) in the Sirwan section. The biostratigraphic correlations based on planktonic foraminiferal zonations showed a comparison between the biostratigraphic zones established in this study and other equivalents of the commonly used planktonic zonal scheme around the Cretaceous/Tertiary boundary in and outside Iraq.

LANDSAT application of remote sensing to shoreline-form analysis. [Cape Hatteras, Cape Lookout, and Assateague Island

NASA Technical Reports Server (NTRS)

Dolan, R.; Hayden, B.; Heywood, J. (Principal Investigator)

1978-01-01

The author has identified the following significant results. Using Assateague Island, Cape Hatteras, and Cape Lookout, significantly high correlations were found for most of the six barrier island sections that were examined. Relationships were not consistent from island to island. It was concluded that coastal vulnerability to storm damage can not be assessed based on coastal orientation alone. When orientation data were combined with erosion data for individual barrier islands, the relationship could be used as a basis for barrier island classification. A method was developed to obtain large amounts of historical data on surface coastal process from aerial photography, which was called the orthogonal grid address system. Data on shoreline change and overwash penetration gathered on over 400 km of the mid-Atlantic coast, are being used by various federal and state agencies for planning purposes.

Relationship of health-related variables to levels of anti-polyribosylribitol phosphate antibodies in adults.

PubMed Central

McDonnell, W M; Gilsdorf, J R; Kent, J B; Sheagren, J N

1988-01-01

To identify adults who may be at risk for Haemophilus influenzae type b disease by virtue of low levels of antibody against the H. influenzae b capsule and who may thus benefit from receiving H. influenzae b vaccine, we correlated serum anticapsular antibody levels of 388 adult patients with 26 health-related variables, including 3 personal characteristics, 10 laboratory values, 4 drug use categories, and 8 disease categories. Steroid use was consistently associated with low levels of anticapsular antibody; associations were also found between low antibody levels and both non-Caucasian race and increasing age. However, less than 4% of the antibody variability could be attributed to these factors, and they were not predictive of low antibody levels. Thus, although H. influenzae b infections are seen in adults with predisposing medical conditions, on the basis of the present findings, use of the H. influenzae b vaccine in adults cannot be recommended. PMID:3260243

An optical study of stars and dust in the Andromeda galaxy

NASA Technical Reports Server (NTRS)

Walterbos, R. A. M.; Kennicutt, R. C., Jr.

1988-01-01

The distribution of light in M 31 is characterized on the basis of the UBVR surface photometry reported by Walterbos and Kennicutt (1987). The results of the data analysis are presented in extensive graphs, maps, and tables and discussed in detail, considering the outer disk regions, the decomposition into bulge and disk, the global disk and bulge colors, and dust and gas in two spiral arms. Principal findings examined include: (1) position-angle changes at radial distances beyond about 18 kpc (consistent with SW disk warping); (2) a bulge profile well described by an r exp 1/4 power law; (3) a bulge contribution to total light of about 40 percent; (4) increasing blueness in the outer disk (color gradient 0.02 mag/kpc in B-R); (5) an extinction law similar to that for the Galaxy; and (6) a significant correlation between dust and H I distributions.

Disturbances of Pulmonary Function in Mitral Valve Disease

PubMed Central

Palmer, Wilfred H.; Gee, J. B. L.; Mills, F. C.; Bates, D. V.

1963-01-01

To study the sequence of changes in respiratory function that occur in the natural history of mitral stenosis, and the physiological basis of “cardiac dyspnea”, 30 patients with chronic mitral valve disease were subjected to detailed pulmonary function tests. There was no significant change in vital capacity and functional residual capacity. The reduction in maximal mid-expiratory flow rate showed excellent correlation with the respiratory symptoms. The pulmonary capillary blood volume was increased in moderately advanced cases but was consistently reduced in the severest cases. Hyperventilation was due to an increased respiratory rate. Dyspnea was associated with increased respiratory work owing to the interrelation between the reduction in diffusion capacity, compliance, cardiac output, the increase in airway resistance, and the uneven ventilation and perfusion of the lungs. The amount of “effort” required to breathe is incommensurate with the external load in these patients. PMID:14060164

Long-range evolutionary constraints reveal cis-regulatory interactions on the human X chromosome

PubMed Central

Naville, Magali; Ishibashi, Minaka; Ferg, Marco; Bengani, Hemant; Rinkwitz, Silke; Krecsmarik, Monika; Hawkins, Thomas A.; Wilson, Stephen W.; Manning, Elizabeth; Chilamakuri, Chandra S. R.; Wilson, David I.; Louis, Alexandra; Lucy Raymond, F.; Rastegar, Sepand; Strähle, Uwe; Lenhard, Boris; Bally-Cuif, Laure; van Heyningen, Veronica; FitzPatrick, David R.; Becker, Thomas S.; Roest Crollius, Hugues

2015-01-01

Enhancers can regulate the transcription of genes over long genomic distances. This is thought to lead to selection against genomic rearrangements within such regions that may disrupt this functional linkage. Here we test this concept experimentally using the human X chromosome. We describe a scoring method to identify evolutionary maintenance of linkage between conserved noncoding elements and neighbouring genes. Chromatin marks associated with enhancer function are strongly correlated with this linkage score. We test >1,000 putative enhancers by transgenesis assays in zebrafish to ascertain the identity of the target gene. The majority of active enhancers drive a transgenic expression in a pattern consistent with the known expression of a linked gene. These results show that evolutionary maintenance of linkage is a reliable predictor of an enhancer's function, and provide new information to discover the genetic basis of diseases caused by the mis-regulation of gene expression. PMID:25908307

Mechanism of Amido-Thiourea Catalyzed Enantioselective Imine Hydrocyanation: Transition State Stabilization via Multiple Non-Covalent Interactions

PubMed Central

Zuend, Stephan J.

2009-01-01

An experimental and computational investigation of amido-thiourea promoted imine hydrocyanation has revealed a new and unexpected mechanism of catalysis. Rather than direct activation of the imine by the thiourea, as had been proposed previously in related systems, the data are consistent with a mechanism involving catalyst-promoted proton transfer from hydrogen isocyanide to imine to generate diastereomeric iminium/cyanide ion pairs that are bound to catalyst through multiple non-covalent interactions; these ion pairs collapse to form the enantiomeric α-aminonitrile products. This mechanistic proposal is supported by the observation of a statistically significant correlation between experimental and calculated enantioselectivities induced by eight different catalysts (P ≪ 0.01). The computed models reveal a basis for enantioselectivity that involves multiple stabilizing and destabilizing interactions between substrate and catalyst, including thiourea-cyanide and amide-iminium interactions. PMID:19778044

Theoretical analysis of stack gas emission velocity measurement by optical scintillation

NASA Astrophysics Data System (ADS)

Yang, Yang; Dong, Feng-Zhong; Ni, Zhi-Bo; Pang, Tao; Zeng, Zong-Yong; Wu, Bian; Zhang, Zhi-Rong

2014-04-01

Theoretical analysis for an online measurement of the stack gas flow velocity based on the optical scintillation method with a structure of two parallel optical paths is performed. The causes of optical scintillation in a stack are first introduced. Then, the principle of flow velocity measurement and its mathematical expression based on cross correlation of the optical scintillation are presented. The field test results show that the flow velocity measured by the proposed technique in this article is consistent with the value tested by the Pitot tube. It verifies the effectiveness of this method. Finally, by use of the structure function of logarithmic light intensity fluctuations, the theoretical explanation of optical scintillation spectral characteristic in low frequency is given. The analysis of the optical scintillation spectrum provides the basis for the measurement of the stack gas flow velocity and particle concentration simultaneously.

Benchmarking Atomic Data for Astrophysics: Be-like Ions between B II and Ne VII

NASA Astrophysics Data System (ADS)

Wang, Kai; Chen, Zhan Bin; Zhang, Chun Yu; Si, Ran; Jönsson, Per; Hartman, Henrik; Gu, Ming Feng; Chen, Chong Yang; Yan, Jun

2018-02-01

Large-scale self-consistent multiconfiguration Dirac–Hartree–Fock and relativistic configuration interaction calculations are reported for the n≤slant 6 levels in Be-like ions from B II to Ne VII. Effects from electron correlation are taken into account by means of large expansions in terms of a basis of configuration state functions, and a complete and accurate data set of excitation energies; lifetimes; wavelengths; electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole line strengths; transition rates; and oscillator strengths for these levels is provided for each ion. Comparisons are made with available experimental and theoretical results. The uncertainty of excitation energies is assessed to be 0.01% on average, which makes it possible to find and rule out misidentifications and aid new line identifications involving high-lying levels in astrophysical spectra. The complete data set is also useful for modeling and diagnosing astrophysical plasmas.

Analysis of genetic diversity of Persea bombycina "Som" using RAPD-based molecular markers.

PubMed

Bhau, Brijmohan Singh; Medhi, Kalyani; Das, Ambrish P; Saikia, Siddhartha P; Neog, Kartik; Choudhury, S N

2009-08-01

The utility of RAPD markers in assessing genetic diversity and phenetic relationships in Persea bombycina, a major tree species for golden silk (muga) production, was investigated using 48 genotypes from northeast India. Thirteen RAPD primer combinations generated 93 bands. On average, seven RAPD fragments were amplified per reaction. In a UPGMA phenetic dendrogram based on Jaccard's coefficient, the P. bombycina accessions showed a high level of genetic variation, as indicated by genetic similarity. The grouping in the phenogram was highly consistent, as indicated by high values of cophenetic correlation and high bootstrap values at the key nodes. The accessions were scattered on a plot derived from principal correspondence analysis. The study concluded that the high level of genetic diversity in the P. bombycina accessions may be attributed to the species' outcrossing nature. This study may be useful in identifying diverse genetic stocks of P. bombycina, which may then be conserved on a priority basis.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balian, R., E-mail: roger.balian@cea.fr; Vénéroni, M.

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces themore » original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie–Poisson structure. At second order, the variational expression for two-time correlation functions separates–as does its exact counterpart–the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

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

Quantitative evaluation of cross correlation between two finite-length time series with applications to single-molecule FRET.

PubMed

Hanson, Jeffery A; Yang, Haw

2008-11-06

The statistical properties of the cross correlation between two time series has been studied. An analytical expression for the cross correlation function's variance has been derived. On the basis of these results, a statistically robust method has been proposed to detect the existence and determine the direction of cross correlation between two time series. The proposed method has been characterized by computer simulations. Applications to single-molecule fluorescence spectroscopy are discussed. The results may also find immediate applications in fluorescence correlation spectroscopy (FCS) and its variants.

A score card for upper GI endoscopy: Evaluation of interobserver variability in examiners with various levels of experience.

PubMed

Neumann, M; Friedl, S; Meining, A; Egger, K; Heldwein, W; Rey, J F; Hochberger, J; Classen, M; Hohenberger, W; Rösch, T

2002-10-01

In most European countries, training in GI endoscopy has largely been based on hands-on acquisition of experience in patients rather than on a structured training programme. With the development of training models systematic hands-on training in a variety of diagnostic and therapeutic endoscopy techniques was achieved. Little, however, is known about methods of objectively assessing trainees' performance. We therefore developed an assessment 'score card' for upper GI endoscopy and tested it in endoscopists with various levels of experience. The aim of the study was therefore to assess interobserver variations in the evaluation of trainees. On the basis of textbook and expert opinions a consensus group of eight experienced endoscopists developed a score card for diagnostic upper GI endoscopy with biopsy. The score card includes an assessment of the single steps of the procedure as well as of the times needed to complete each step. This score card was then evaluated in a further conference including ten experts who blindly assessed videotapes of 15 endoscopists performing upper GI endoscopy in a training bio-simulation model (the 'Erlangen Endo-Trainer'). On the basis of their previous experience (i. e. the number of endoscopies performed) these 15 endoscopists were classified into four groups: very experienced, experienced, having some experience and inexperienced. Interobserver variability (IOV) was tested for the various score card parameters (Kendall's rank-correlation coefficient 0.0-0.5 poor, 0.5-1.0 good agreement). In addition, the correlation between the score card assessment and the examiners' experience levels was analysed. Despite poor IOV results for all the parameters tested (Kendall coefficient < 0.3), the assessment parameters correlated well when the examiners' different experience levels were taken into account (correlation coefficient 0.59-0.89, p < 0.05). The score card parameters were suitable for differentiating between the four groups of examiners with different levels of endoscopic experience. As expected with scores involving subjective assessment of performance, the variability between reviewers was substantial. Nevertheless, the assessment score was capable of distinguishing reliably between different experience levels in terms of a good individual observer consistency. The score card can therefore be used to document both training status and progress during endoscopy training courses using bio-simulation models, and this might be able to provide improved quality assurance in GI endoscopy training.

Development and validation of a questionnaire on 'Satisfaction with dermatological treatment of hand eczema' (DermaSat)

PubMed Central

2010-01-01

Objective To develop a self-administered short questionnaire to assess patient satisfaction with medical treatment for hand eczema (dermatitis) with good psychometric properties. Method The content of the questionnaire was determined on the basis of clinical consultation with groups of patients, from studying the existing instruments, and from discussions with a panel of seven experts. A first draft version containing 38 items organised in six dimensions was tested on a pilot sample of patients to assess its legibility. The extended version was then tested on a sample of 217 patients of both genders enrolled at 18 hospitals representative of the national distribution. The questionnaire was supplied together with the Morisky-Green compliance questionnaire, the health-related quality of life (HRQL) SF-12 questionnaire, and a visual analogue scale (VAS) of perceived health status to assess concurrent validity. The dimensionality was reduced by means of exploratory factor analysis, and reliability was evaluated on the basis of internal consistency and two halves reliability estimates. Item discriminant capability and questionnaire discriminant validity with respect to known groups of patients (by gender, principal diagnosis, age, disease severity and treatment) were also assessed. Results The reduction and validation sample was composed of 54% women and 46% men, of various educational levels with an average age of 43 years (SD = 13.7). Of those who responded, 26% were diagnosed with hyperkeratotic dermatitis of the palms and 27% of the fingertips, and 47% with recurring palmar dyshidrotic eczema. The questionnaire was shortened to a version containing 17 items grouped in six dimensions: effectiveness, convenience, impact on HRQL, medical follow-up, side effects, and general opinion. Cronbach's alpha coefficient reached a value of 0.9. The dimensions showed different degrees of correlation, and the scores had a normal distribution with an average of 58.4 points (SD = 18.01). Treatment satisfaction scores attained correlations between 0.003 and 0.222 with the HRQL measures, and showed higher correlations with the effectiveness (r = 0.41) and tolerability (0.22) measures, but very low correlation with compliance (r = 0.015). Significant differences were observed between some diagnoses and treatments. Conclusions The shortened questionnaire proved to have good psychometric properties, providing excellent reliability, satisfactorily reproducing the proposed structure and supplying evidence of validity. PMID:21054872

Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile

NASA Astrophysics Data System (ADS)

Halverson, Thomas; Poirier, Bill

2015-03-01

'Exact' quantum dynamics (EQD) calculations of the vibrational spectrum of acetonitrile (CH3CN) are performed, using two different methods: (1) phase-space-truncated momentum-symmetrized Gaussian basis and (2) correlated truncated harmonic oscillator basis. In both cases, a simple classical phase space picture is used to optimize the selection of individual basis functions-leading to drastic reductions in basis size, in comparison with existing methods. Massive parallelization is also employed. Together, these tools-implemented into a single, easy-to-use computer code-enable a calculation of tens of thousands of vibrational states of CH3CN to an accuracy of 0.001-10 cm-1.

The LSS Review. Volume 3, Number 2

ERIC Educational Resources Information Center

Page, Stephen, Ed.; Shaw, Danielle, Ed.

2004-01-01

Beginners in many disciplines learn that correlation never proves causation, but sometimes, even in public health, correlation, mistaken for causation, becomes the basis for policy and great expenditures of public and private money. "True experiments" with random assignment to experimental and control groups hold a special place in the…

TEMPS-A: validation of a short version of a self-rated instrument designed to measure variations in temperament.

PubMed

Akiskal, Hagop S; Mendlowicz, Mauro V; Jean-Louis, Girardin; Rapaport, Mark H; Kelsoe, John R; Gillin, J Christian; Smith, Tom L

2005-03-01

To validate a short English-language version of the Temperament Evaluation of Memphis, Pisa, Paris and San Diego-autoquestionnaire version (TEMPS-A), a self-report questionnaire designed to measure temperamental variations in psychiatric patients and healthy volunteers. Its constituent subscales and items were formulated on the basis of the diagnostic criteria for affective temperaments (cyclothymic, dysthymic, irritable, hyperthymic, and anxious), originally developed by the first author and his former collaborators. Further item wording and selection were achieved at a later stage through an iterative process that incorporated feedback from clinicians, researchers, and research volunteers. A total of 510 volunteers (284 patients with mood disorders, 131 relatives of bipolar probands, and 95 normal controls) were recruited by advertisement in the newspapers, announcements on radio and television, flyers and newsletters, and word of mouth. All participants were interviewed using the Structured Clinical Interview for DSM-III-R, and completed the 110-item TEMPS-A and the Temperament and Character Inventory (TCI-125). The factorial structure, the alpha coefficients, and the item-total correlations coefficients of the TEMPS-A and the correlation coefficients between the dimensions of the TCI and the TEMPS-A subscales were then determined. A principal components analysis with a Varimax rotation found that 39 out of the 110 original items of the TEMPS-A loaded on five factors that were interpreted as representing the cyclothymic, depressive, irritable, hyperthymic, and anxious factors. Coefficients alpha for internal consistency were 0.91 (cyclothymic), 0.81 (depressive), 0.77 (irritable), 0.76 (hyperthymic), and 0.67 (anxious) subscales. We found statistically significant positive correlations between all-but the hyperthymic-subscales and harm avoidance. Positive correlations with the hyperthymic and cyclothymic, and novelty seeking and negative correlations with the remaining subscales were also recorded. Other major findings included positive correlations between the hyperthymic and reward dependence, persistence and self-directedness; positive correlation between the self-transcendence and the cyclothymic, hyperthymic and the anxious; and negative correlations between the depressive, cyclothymic, irritable, anxious and cooperativeness. As the full-scale anxious temperament was added after the four scales of the TEMPS-A were developed, it has only been evaluated in 345 subjects. These data indicate that the TEMPS-A in its shortened version is a psychometrically valid scale with good internal consistency. The proposed five subscale structure is upheld. Concurrent validity against the TCI is shown. Most importantly, for each of the temperaments, we were able to show positive attributes which are meaningful in an evolutionary context, along with traits which make a person vulnerable to mood shifts. This hypothesized dual nature of temperament, which is upheld by our data, is a desirable characteristic for a putative behavioral endophenotype in an oligogenic model of inheritance for bipolar disorder.

Outcome assessment via handheld computer in community mental health: consumer satisfaction and reliability.

PubMed

Goldstein, Lizabeth A; Connolly Gibbons, Mary Beth; Thompson, Sarah M; Scott, Kelli; Heintz, Laura; Green, Patricia; Thompson, Donald; Crits-Christoph, Paul

2011-07-01

Computerized administration of mental health-related questionnaires has become relatively common, but little research has explored this mode of assessment in "real-world" settings. In the current study, 200 consumers at a community mental health center completed the BASIS-24 via handheld computer as well as paper and pen. Scores on the computerized BASIS-24 were compared with scores on the paper BASIS-24. Consumers also completed a questionnaire which assessed their level of satisfaction with the computerized BASIS-24. Results indicated that the BASIS-24 administered via handheld computer was highly correlated with pen and paper administration of the measure and was generally acceptable to consumers. Administration of the BASIS-24 via handheld computer may allow for efficient and sustainable outcomes assessment, adaptable research infrastructure, and maximization of clinical impact in community mental health agencies.

Generating series for GUE correlators

NASA Astrophysics Data System (ADS)

Dubrovin, Boris; Yang, Di

2017-11-01

We extend to the Toda lattice hierarchy the approach of Bertola et al. (Phys D Nonlinear Phenom 327:30-57, 2016; IMRN, 2016) to computation of logarithmic derivatives of tau-functions in terms of the so-called matrix resolvents of the corresponding difference Lax operator. As a particular application we obtain explicit generating series for connected GUE correlators. On this basis an efficient recursive procedure for computing the correlators in full genera is developed.

Analysis of Test-Retest Reliability, Construct Validity, and Internal Consistency of the Brazilian Version of the Pelvic Girdle Questionnaire.

PubMed

Simões, Luan; Teixeira-Salmela, Luci Fuscaldi; Magalhães, Lívia; Stuge, Britt; Laurentino, Glória; Wanderley, Elaine; Barros, Raphaela; Lemos, Andrea

2018-04-24

The purpose of this study was to evaluate test-retest reliability, construct validity, and internal consistency of the Brazilian version of the Pelvic Girdle Questionnaire (PGQ-Brazil). Analysis of the measurement properties was carried out in 4 steps. Step 1 was the pilot study, on which basis 4 hypotheses were formulated. These hypotheses were tested during the next step (construct validity, step 2) by completion of the questionnaire by the 2 groups (in pain [n = 105] and not in pain [n = 52]). For implementation of the PGQ-Brazil in the group with pain, we calculated the internal consistency (step 3) and, 7 days later, test-retest reliability (step 4) by re-application of the instrument in this group. First, the PGQ-Brazil was able to discriminate between these groups (construct validity). Second, test-retest reliability (intraclass correlation coefficients for Activities subscale [0.97 with 95% confidence interval of 0.95-0.98] and Symptoms subscale [0.98 with 95% confidence interval of 0.97-0.98] and κ coefficient between 0.50 and 0.89 for the items) was found to be good; the Bland-Altman test indicated satisfactory agreement. The Rasch analysis indicated good internal consistency, and the instrument's ability to divide the participants into at least 3 levels of skills was confirmed. In contrast, a ceiling effect was observed, as 24% of pregnant women exhibited skills superior to what the PGQ-Brazil could evaluate. The PGQ-Brazil had good internal consistency, test-retest reliability, and construct validity in assessment of limitations in activities and symptoms of pregnant women with pelvic girdle pain. Copyright © 2018. Published by Elsevier Inc.

10 CFR Appendix C to Part 73 - Nuclear Power Plant Safeguards Contingency Plans

Code of Federal Regulations, 2013 CFR

2013-01-01

... command and delegation of authority as these apply to safeguards contingencies. b. Physical Layout—(i..., up to and including the design basis threat of radiological sabotage. The goals of licensee... general description of how the response is organized. a. Perceived Danger—Consistent with the design basis...

16 CFR 306.5 - Automotive fuel rating.

Code of Federal Regulations, 2011 CFR

2011-01-01

... fuels other than biodiesel blends and biomass-based diesel blends, you must possess a reasonable basis... alternative liquid automotive fuel that you must disclose. In the case of biodiesel blends, you must possess a reasonable basis, consisting of competent and reliable evidence, for the percentage of biodiesel contained in...

16 CFR 306.5 - Automotive fuel rating.

Code of Federal Regulations, 2010 CFR

2010-01-01

... fuels other than biodiesel blends and biomass-based diesel blends, you must possess a reasonable basis... the fuel, and in the case of biomass-based diesel blends, you must possess a reasonable basis, consisting of competent and reliable evidence, for the percentage of biomass-based diesel contained in the...

16 CFR 260.5 - Interpretation and substantiation of environmental marketing claims.

Code of Federal Regulations, 2011 CFR

2011-01-01

... reasonable basis substantiating the claim. A reasonable basis consists of competent and reliable evidence. In... reliable scientific evidence, defined as tests, analyses, research, studies or other evidence based on the... qualified to do so, using procedures generally accepted in the profession to yield accurate and reliable...

Stratigraphy and tephra of the Kibish Formation, southwestern Ethiopia.

PubMed

Brown, Francis H; Fuller, Chad R

2008-09-01

The Kibish Formation in southwestern Ethiopia, with an aggregate thickness of approximately 105 m, consists of lacustrine, marginal lacustrine, and deltaic deposits. It is divided into four members numbered I to IV on the basis of erosion surfaces (disconformities) between the strata of each member. It overlies the Mursi and Nkalabong formations, the latter of which is here shown to correlate with the Shungura Formation. Tephra layers in each member allow for secure correlation between geographically separated sections on the basis of the composition of their volcanic glass. Members I, III, and IV of the Kibish Formation appear to have been deposited at the same times as sapropels S7 (197 ka), S4 (104 ka), and S1 (8 ka) in the eastern Mediterranean Sea, respectively. We correlate the KHS Tuff of the Kibish Formation with a >154-kyr-old unnamed tuff in the Konso Formation. Tephra in Member IV may derive from Mount Wenchi, a volcano situated on the divide between the Omo and Blue Nile drainage basins. Thin-bedded sedimentary layers probably represent annual deposition reflecting rapid sedimentation (approximately 30 m/kyr) of parts of the formation. This conclusion is supported by variation in paleomagnetic inclination through a sequence of these layers at KHS. Two fossils of early Homo sapiens (Omo I and Omo II) derive from Member I. Their stratigraphic placement is confirmed by analysis of the KHS Tuff in the lower part of Member II at both fossil sites. The KHS Tuff lies above a disconformity, which itself lies above the fossils at both sites. (40)Ar/(39)Ar dates provide an estimated age of approximately 195 kyr for these fossils. Omo III, a third fossil H. sapiens, probably also derives from Member I of the Kibish Formation and is of similar age. Hominin fossils from AHS, a new site, also derive from Member I. Hominin fossils from CHS can only be placed between 104 ka and 10 ka, the H. sapiens specimen from JHS is most likely 9-13 kyr in age, and a partial skeleton of H. sapiens from Pelvic Corner is most likely approximately 6.6 kyr in age.

Laterality versus jumping performance in men and women.

PubMed

Trzaskoma, Zbigniew; Ilnicka, Lidia; Wiszomirska, Ida; Wit, Andrzej; Wychowański, Michał

2015-01-01

The aim of this study was to investigate relationships between functional asymmetry of lower limbs, taking into account morphological features of the feet, and jumping ability in men and women. The study population consisted of 56 subjects, 30 women (age: 20.29 ± 0.59 years; body mass: 58.13 ± 4.58 kg, body height: 165.60 ± 5.03 cm) and 26 men (age: 20.41 ± 0.78 years, body mass: 78.39 ± 8.42 kg, body height: 181.15 ± 6.52 cm). The measurements of longitudinal arches were performed with the plan- tographic method on the basis of Clarke's angle mapped on a computer foot print. The measurements of jumping performance during bilateral (two legs) and unilateral (single-leg) counter movement jump (CMJ) were done on force plate. All subjects jumped three times each type of jump (total 9 jumps): three right leg, three left leg and three two legs. We put the test results through a detailed statistical analysis with the Statistica 8.0. The t-test for dependent variables and the Wilcoxon signed-rank test for divergent variances of the fea- tures compared. The analysis of relationships between the chosen podometric and plantographic features and jumping performance was conducted on the basis of the Pearson product-moment correlation coefficient (for the features which presented normal distribution, according to the Shapiro-Wilk test). The correlations between values of height of single-leg jumps (right and left) and bilateral jumps, and foot indices were found in few cases only in men who had greater values of jump height with the non-dominant limb. We did not find a significant difference in jumping ability between the dominant limb and the non-dominant limb in women. We found bilateral deficits in jumping ability in the study groups, though we did not find significant differences (P ≤ 0.05) between the values for women (a mean of 6.5%) and for men (a mean of 8.4%). We found significant gender differences of the correlations between the values of height of jumps (single-leg and bilateral jumps) and foot indices.

Geographical distribution of reference value of aging people's left ventricular end systolic diameter based on the support vector regression.

PubMed

Han, Xiao; Ge, Miao; Dong, Jie; Xue, Ranying; Wang, Zixuan; He, Jinwei

2014-09-01

The aim of this paper is to analyze the geographical distribution of reference value of aging people's left ventricular end systolic diameter (LVDs), and to provide a scientific basis for clinical examination. The study is focus on the relationship between reference value of left ventricular end systolic diameter of aging people and 14 geographical factors, selecting 2495 samples of left ventricular end systolic diameter (LVDs) of aging people in 71 units of China, in which including 1620 men and 875 women. By using the Moran's I index to make sure the relationship between the reference values and spatial geographical factors, extracting 5 geographical factors which have significant correlation with left ventricular end systolic diameter for building the support vector regression, detecting by the method of paired sample t test to make sure the consistency between predicted and measured values, finally, makes the distribution map through the disjunctive kriging interpolation method and fits the three-dimensional trend of normal reference value. It is found that the correlation between the extracted geographical factors and the reference value of left ventricular end systolic diameter is quite significant, the 5 indexes respectively are latitude, annual mean air temperature, annual mean relative humidity, annual precipitation amount, annual range of air temperature, the predicted values and the observed ones are in good conformity, there is no significant difference at 95% degree of confidence. The overall trend of predicted values increases from west to east, increases first and then decreases from north to south. If geographical values are obtained in one region, the reference value of left ventricular end systolic diameter of aging people in this region can be obtained by using the support vector regression model. It could be more scientific to formulate the different distributions on the basis of synthesizing the physiological and the geographical factors. -Use Moran's index to analyze the spatial correlation. -Choose support vector machine to build model that overcome complexity of variables. -Test normal distribution of predicted data to guarantee the interpolation results. -Through trend analysis to explain the changes of reference value clearly. Copyright © 2014 Elsevier Inc. All rights reserved.

Cross-correlation between the 170 GHz survey map and the COBE differential microwave radiometer first-year maps

NASA Technical Reports Server (NTRS)

Ganga, Ken; Cheng, ED; Meyer, Stephan; Page, Lyman

1993-01-01

This letter describes results of a cross-correlation between the 170 GHz partial-sky survey, made with a 3.8 deg beam balloon-borne instrument, and the COBE DMR 'Fit Technique' reduced galaxy all-sky map with a beam of 7 deg. The strong correlation between the data sets implies that the observed structure is consistent with thermal variations in a 2.7 K emitter. A chi-square analysis applied to the correlation function rules out the assumption that there is no structure in either of the two maps. A second test shows that if the DMR map has structure but the 170 GHz map does not, the probability of obtaining the observed correlation is small. Further analyses support the assumption that both maps have structure and that the 170 GHz-DMR cross-correlation is consistent with the analogous DMR correlation function. Maps containing various combinations of noise and Harrison-Zel'dovich power spectra are simulated and correlated to reinforce the result. The correlation provides compelling evidence that both instruments have observed fluctuations consistent with anisotropies in the cosmic microwave background.

[Concentration of proinflammatory cytokines (TNF-alpha, IL-8) in the cerebrospinal fluid and the course of bacterial meningitis].

PubMed

Bociaga-Jasik, Monika; Garlicki, Aleksander; Kalinowska-Nowak, Anna; Mach, Tomasz

2004-01-01

Bacterial meningitis is still associated with high mortality rate and severe neurological sequels. The aim of the study was to assess correlation between concentration of proinflammatory cytokines (TNF-alpha, IL-1 beta, IL-8) in the cerebrospinal fluid (CSF) and patient condition described on the basis of Glasgow Coma Scale (GCS), changes in the CSF (pleocytosis, protein and glucose level), mortality rate and occurrence of neurological complications. 42 patients with bacterial meningitis have been analysed. Control group consisted of 25 patients with viral meningitis and 23 patients without meningitis. In analysed group with bacterial meningitis the correlation between number of scores aggregated by patients in GCS and outcome has been observed. Concentration of TNF-alpha, IL-1 beta, IL-8 in CSF of patient with bacterial meningitis was significantly higher (mean value; 705.2 pg/ml, 401.1 pg/ml and 1696.0 pg/ml) than in control group (viral meningitis: 7.93 pg/ml, 31.89 pg/ml, 405.28 pg/ml, without meningitis: 0.38 pg/ml, 2.55 pg/ml, 32.56 pg/ml). Negative correlation between concentration of investigated cytokines in the CSF of patient with bacterial meningitis and GCS has been observed. Furthermore TNF-alpha and IL-8 levels correlated with pleocytosis, and protein and glucose levels, whereas IL-1 beta correlated with pleocytosis and protein level in CSF. Connection between TNF-alpha and IL-1 beta but not IL-8 level and outcome of bacterial meningitis has been observed. High TNF-alpha in the CSF (median value 953 pg/ml) was associated with significant risk of patient death. IL-1 beta has been better prognostic indicator. Patients who developed neurological sequels had median value of IL-1 beta level 401.3 pg/ml, and those who died had 585.9 pg/ml vs 244.7 pg/ml in the group who survived without any complications. Analysis of the ROC curve-revealed, that concentration of IL-1 beta > or = 289.9 pg/ml with 88.9% sensitivity and 67.7% specifity differentiate cases who at risk for death. For TNF-alpha the cut-off was > or = 538.9 pg/ml. The sensitivity for determined critical point was 77%, and specificity was 68.7%. Our investigation confirm that TNF alpha, IL-1 beta, IL-8 are useful in differential diagnosis of neuroinfections. Assessment of patients with bacterial meningitis on the basis of GCS is helpful to establish prognosis, and CGS seems to correlate with the intensity of inflammation in the CSF. High concentration of TNF-alpha, and IL-1 beta in the CSF are associated with the risk of patient death during the course of bacterial meningitis, but IL-1 beta has been the better prognostic marker.

Relationship between fatigue life in the creep-fatigue region and stress-strain response

NASA Technical Reports Server (NTRS)

Berkovits, A.; Nadiv, S.

1988-01-01

On the basis of mechanical tests and metallographic studies, strainrange partitioned lives were predicted by introducing stress-strain materials parameters into the Universal Slopes Equation. This was the result of correlating fatigue damage mechanisms and deformation mechanisms operating at elevated temperatures on the basis of observed mechanical and microstructural behavior. Correlation between high temperature fatigue and stress strain properties for nickel base superalloys and stainless steel substantiated the method. Parameters which must be evaluated for PP- and CC- life are the maximum stress achievable under entirely plastic and creep conditions respectively and corresponding inelastic strains, and the two more pairs of stress strain parameters must be ascertained.