Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 14

Results: 18

An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2335, doi. 10.1002/jcc.20965

By:

FISHER, DANIEL R.;
KENT IV, DAVID R.;
FELDMANN, MICHAEL T.;
GODDARD III, WILLIAM A.

Publication type:

Article

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2330, doi. 10.1002/jcc.20968

By:

PRIBIL, ANDREAS B.;
HOFER, THOMAS S.;
RANDOLF, BERNHARD R.;
RODE, BERND M.

Publication type:

Article

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2311, doi. 10.1002/jcc.20969

By:

TSUCHIMOCHI, TAKASHI;
KOBAYASHI, MASATO;
NAKATA, AYAKO;
IMAMURA, YUTAKA;
NAKAI, HIROMI

Publication type:

Article

Convergence of electric field and electric field gradient versus atomic basis sets in all-siliceous and Mg substituted phillipsites.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2344, doi. 10.1002/jcc.20973

By:

LARIN, A. V.;
SAKODYNSKAYA, I. K.;
TRUBNIKOV, D. N.

Publication type:

Article

Modification of the CHARMM force field for DMPC lipid bilayer.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2359, doi. 10.1002/jcc.20974

By:

HÖGBERG, CARL-JOHAN;
NIKITIN, ALEXEI M.;
LYUBARTSEV, ALEXANDER P.

Publication type:

Article

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2406, doi. 10.1002/jcc.20979

By:

CHUEV, GENNADY N.;
FEDOROV, MAXIM V.;
CHIODO, SANDRO;
RUSSO, NINO;
SICILIA, EMILIA

Publication type:

Article

The trans effect in square-planar platinum(II) complexes—A density functional study.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2370, doi. 10.1002/jcc.20980

By:

CHVAL, ZDENEK;
SIP, MIROSLAV;
BURDA, JAROSLAV V.

Publication type:

Article

Exploring the conformational space of Vpu from HIV-1: A versatile adaptable protein.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2416, doi. 10.1002/jcc.20986

By:

KRÜGER, JENS;
FISCHER, WOLFGANG B.

Publication type:

Article

QM/MM vibrational mode tracking.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2460, doi. 10.1002/jcc.20988

By:

HERRMANN, CARMEN;
NEUGEBAUER, JOHANNES;
REIHER, MARKUS

Publication type:

Article

Photoionization cross sections of H<STACK>2+</STACK> and H2 with complex Gaussian-type basis functions optimized for the frequency-dependent polarizabilities.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2471, doi. 10.1002/jcc.20992

By:

MORITA, MASATO;
YABUSHITA, SATOSHI

Publication type:

Article

Re-examination of structure optimization of off-lattice protein AB models by conformational space annealing.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2479, doi. 10.1002/jcc.20995

By:

JINWOO LEE;
KEEHYOUNG JOO;
SEUNG-YEON KIM;
JOOYOUNG LEE

Publication type:

Article

Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2434, doi. 10.1002/jcc.20996

By:

CAMILETTI, G. G.;
MACHADO, S. F.;
JORGE, F. E.

Publication type:

Article

Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.

Published in:

2008

By:

HOLT, ASBJØRN;
KARLSTRÖM, GUNNAR

Publication type:

Erratum

Photoionization cross sections with optimized orbital exponents within the complex basis function method.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2317, doi. 10.1002/jcc.20966

By:

MORITA, MASATO;
YABUSHITA, SATOSHI

Publication type:

Article

The dramatic effect of NH3 co-ligation on the FE+-assisted activation of carbon dioxide in the gas phase: From bare metal ions to complexes.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2382, doi. 10.1002/jcc.20971

By:

KARIPIDIS, PARASKEVAS A.;
TSIPIS, CONSTANTINOS A.

Publication type:

Article

Ab initio computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific binding.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2397, doi. 10.1002/jcc.20972

By:

ROSSO, LULA;
GEE, ANTONY D.;
GOULD, IAN R.

Publication type:

Article

On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2425, doi. 10.1002/jcc.20984

By:

ČONDIĆ-JURKIĆ, KARMEN;
PERCHYONOK, V. TAMARA;
ZIPSE, HENDRIK;
SMITH, DAVID M.

Publication type:

Article

Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2445, doi. 10.1002/jcc.20994

By:

CRUZ-MONTEAGUDO, MAYKEL;
BORGES, FERNANDA;
CORDEIRO, M. NATÁLIA D. S.

Publication type:

Article

Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 14

An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations.

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study.

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory.

Convergence of electric field and electric field gradient versus atomic basis sets in all-siliceous and Mg substituted phillipsites.

Modification of the CHARMM force field for DMPC lipid bilayer.

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction.

The trans effect in square-planar platinum(II) complexes—A density functional study.

Exploring the conformational space of Vpu from HIV-1: A versatile adaptable protein.

QM/MM vibrational mode tracking.

Photoionization cross sections of H<STACK><sub>2</sub><sup>+</sup></STACK> and H<sub>2</sub> with complex Gaussian-type basis functions optimized for the frequency-dependent polarizabilities.

Re-examination of structure optimization of off-lattice protein AB models by conformational space annealing.

Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties.

Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.

Photoionization cross sections with optimized orbital exponents within the complex basis function method.

The dramatic effect of NH<sub>3</sub> co-ligation on the FE<sup>+</sup>-assisted activation of carbon dioxide in the gas phase: From bare metal ions to complexes.

Ab initio computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific binding.

On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase.

Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles.