Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 15

Results: 11

DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH4− nF n ( n = 1-3).

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1456, doi. 10.1002/jcc.10165

By:

Xiao, Jing-Fa;
Li, Ze-Sheng;
Liu, Jing-Yao;
Sheng, Li;
Sun, Chia-Chung

Publication type:

Article

Analysis of the intermolecular interaction between CH3OCH3, CF3OCH3, CF3OCF3, and CH4: High level ab initio calculations.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1472, doi. 10.1002/jcc.10118

By:

Urata, Shingo;
Tsuzuki, Seiji;
Mikami, Masuhiro;
Takada, Akira;
Uchimaru, Tadafumi;
Sekiya, Akira

Publication type:

Article

Water polarizability in condensed phase: Ab initio evaluation by cluster approach.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1466, doi. 10.1002/jcc.10169

By:

Morita, Akihiro

Publication type:

Article

Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1391, doi. 10.1002/jcc.10142

By:

Liao, Meng-Sheng;
Scheiner, Steve

Publication type:

Article

The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1404, doi. 10.1002/jcc.10164

By:

Xie, Li;
Liu, Haiyan

Publication type:

Article

Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1430, doi. 10.1002/jcc.10146

By:

Jacquemin, Denis;
Champagne, Benoît;
André, Jean-Marie;
Deumens, Erik;
öhrn, Yngve

Publication type:

Article

An improved OPLS-AA force field for carbohydrates.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1416, doi. 10.1002/jcc.10139

By:

Kony, D.;
Damm, W.;
Stoll, S.;
Van Gunsteren, W. F.

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, 2002, v. 23, n. 15, p. 1495, doi. 10.1002/jcc.1174

By:

Quinet, Olivier;
Champagne, Benoît;
Kirtman, Bernard

Publication type:

Article

Methodology of predicting approximate shapes and size distribution of micelles: Illustration for simple models.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1445, doi. 10.1002/jcc.10144

By:

Kinoshita, Masahiro;
Sugai, Yoshiki

Publication type:

Article

A revised quantum chemistry-based potential for poly(ethylene oxide) and its oligomers in aqueous solution.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1480, doi. 10.1002/jcc.10166

By:

Smith, Grant D.;
Borodin, Oleg;
Bedrov, Dmitry

Publication type:

Article

Update of the AIM2000-Program for atoms in molecules.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1489, doi. 10.1002/jcc.10085

By:

Biegler-König, Friedrich;
Schönbohm, Jens

Publication type:

Article

Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 15

DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH<sub>4− n</sub>F<sub> n</sub> ( n = 1-3).

Analysis of the intermolecular interaction between CH<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCF<sub>3</sub>, and CH<sub>4</sub>: High level ab initio calculations.

Water polarizability in condensed phase: Ab initio evaluation by cluster approach.

Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines.

The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.

Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems.

An improved OPLS-AA force field for carbohydrates.

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

Methodology of predicting approximate shapes and size distribution of micelles: Illustration for simple models.

A revised quantum chemistry-based potential for poly(ethylene oxide) and its oligomers in aqueous solution.

Update of the AIM2000-Program for atoms in molecules.