Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 14

Results: 9

A novel parallel algorithm for large-scale Fock matrix construction with small locally distributed memory architectures: RT parallel algorithm.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1337, doi. 10.1002/jcc.10133

By:

Takashima, Hajime;
Yamada, So;
Obara, Shigeru;
Kitamura, Kunihiro;
Inabata, Shinjiro;
Miyakawa, Nobuaki;
Tanabe, Kazutoshi;
Nagashima, Umpei

Publication type:

Article

Effective Born radii in the generalized Born approximation: The importance of being perfect.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1297, doi. 10.1002/jcc.10126

By:

Onufriev, Alexey;
Case, David A.;
Bashford, Donald

Publication type:

Article

Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeD n(CH3)4− n ( n = 1-4).

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1366, doi. 10.1002/jcc.10137

By:

Wu, Yang;
Ding, Yi-Hong;
Xiao, Jing-Fa;
Li, Ze-Sheng;
Huang, Xu-Ri;
Sun, Chia-Chung

Publication type:

Article

Electron localization and delocalization in open-shell molecules.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1347, doi. 10.1002/jcc.10141

By:

Fradera, Xavier;
Solà, Miquel

Publication type:

Article

CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1375, doi. 10.1002/jcc.10105

By:

Novoselov, Konstantin P.;
Shirabaikin, Denis B.;
Umanskii, Stanislav Ya.;
Vladimirov, Alexander S.;
Minushev, Airat Kh.;
Korkin, Anatoli A.

Publication type:

Article

Genetic training of network using chaos concept: Application to QSAR studies of vibration modes of tetrahedral halides.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1357, doi. 10.1002/jcc.10149

By:

Lu, Qingzhang;
Shen, Guoli;
Yu, Ruqin

Publication type:

Article

Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: On the correlation between crystal water sites, solvent density, and solvent dipole.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1323, doi. 10.1002/jcc.10100

By:

Higo, Junichi;
Nakasako, Masayoshi

Publication type:

Article

Linear scaling approaches to quantum macromolecular similarity: Evaluating the similarity function.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1305, doi. 10.1002/jcc.10140

By:

Constans, Pere

Publication type:

Article

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1314, doi. 10.1002/jcc.10122

By:

Titmuss, Stephen J.;
Cummins, Peter L.;
Rendell, Alistair P.;
Bliznyuk, Andrey A.;
Gready, Jill E.

Publication type:

Article