Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 16

Results: 15

Ab initio calculations on the \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\hbox{A}}\,{^{1}}\Pi$\end{document}.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1896, doi. 10.1002/jcc.1140

By:

Mok, Daniel K. W.;
Lee, Edmond P. F.;
Chau, Foo-Tim;
Dyke, John M.

Publication type:

Article

Revisiting the generator coordinate approximation for calculating the ro-vibrational energies of H \documentclass{article}\pagestyle{empty}\begin{document}$_{3}^{+}$\end{document}.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 2028, doi. 10.1002/jcc.1151

By:

Liu, Chao-Ping;
Soares Neto, J. J.

Publication type:

Article

Ground-state structures of polymers.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1944, doi. 10.1002/jcc.1144

By:

Hauck, J.;
Mika, K.

Publication type:

Article

Investigation of the use of density functionals in second- and third-row transition metal dimer calculations.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1995, doi. 10.1002/jcc.1148

By:

Yanagisawa, Susumu;
Tsuneda, Takao;
Hirao, Kimihiko

Publication type:

Article

Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 2018, doi. 10.1002/jcc.1150

By:

Filizola, Marta;
Tasso, Silvina M.;
Loew, Gilda H.;
Villar, Hugo O.

Publication type:

Article

A polarizable electrostatic model of the N-methylacetamide dimer.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1933, doi. 10.1002/jcc.1143

By:

Mannfors, B.;
Mirkin, N. G.;
Palmo, K.;
Krimm, S.

Publication type:

Article

Collective motions of myosin head derived from backbone molecular dynamics and combination with X-ray solution scattering data.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1983, doi. 10.1002/jcc.1147

By:

Higo, Junichi;
Sugimoto, Yasunobu;
Wakabayashi, Katsuzo;
Nakamura, Haruki

Publication type:

Article

Ability of fullerenes to act as η6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1881, doi. 10.1002/jcc.1138

By:

Goh, Sor-Koon;
Marynick, Dennis S.

Publication type:

Article

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1920, doi. 10.1002/jcc.1142

By:

Quinet, Olivier;
Champagne, Benoît;
Kirtman, Bernard

Publication type:

Article

Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1887, doi. 10.1002/jcc.1139

By:

Wang, Bing;
Fleischer, Ulrich;
Hinton, James F.;
Pulay, Peter

Publication type:

Article

Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1907, doi. 10.1002/jcc.1141

By:

Tao, Yu-guo;
Ding, Yi-hong;
Liu, Jian-jun;
Li, Ze-sheng;
Huang, Xu-ri;
Sun, Chia-Chung

Publication type:

Article

Book review.

Published in:: Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 2040, doi. 10.1002/jcc.1152
Publication type:: Article

Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1956, doi. 10.1002/jcc.1145

By:

Budin, Nicolas;
Majeux, Nicolas;
Tenette-Souaille, Catherine;
Caflisch, Amedeo

Publication type:

Article

Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1971, doi. 10.1002/jcc.1146

By:

Thormann, Michael;
Pons, Miquel

Publication type:

Article

Density functional studies of AnF6 (An=U, Np, and Pu) and UF6− nCl n ( n=1-6) using hybrid functionals: geometries and vibrational frequencies.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 2010, doi. 10.1002/jcc.1149

By:

Han, Young-Kyu

Publication type:

Article

Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 16

Ab initio calculations on the \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\hbox{A}}\,{^{1}}\Pi$\end{document}.

Revisiting the generator coordinate approximation for calculating the ro-vibrational energies of H \documentclass{article}\pagestyle{empty}\begin{document}$_{3}^{+}$\end{document}.

Ground-state structures of polymers.

Investigation of the use of density functionals in second- and third-row transition metal dimer calculations.

Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors.

A polarizable electrostatic model of the N-methylacetamide dimer.

Collective motions of myosin head derived from backbone molecular dynamics and combination with X-ray solution scattering data.

Ability of fullerenes to act as η<sup>6</sup> ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study.

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction.

Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons.

Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide.

Book review.

Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space.

Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms.

Density functional studies of AnF<sub>6</sub> (An=U, Np, and Pu) and UF<sub>6− n</sub>Cl<sub> n</sub> ( n=1-6) using hybrid functionals: geometries and vibrational frequencies.