Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 6

Results: 8

Novel computer program for fast exact calculation of accessible and molecular surface areas and average surface curvature.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 600, doi. 10.1002/jcc.10061

By:

Tsodikov, Oleg V.;
Record, M. Thomas;
Sergeev, Yuri V.

Publication type:

Article

Multiple grid methods for classical molecular dynamics.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 673, doi. 10.1002/jcc.10072

By:

Skeel, Robert D.;
Tezcan, Ismail;
Hardy, David J.

Publication type:

Article

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 650, doi. 10.1002/jcc.10065

By:

Langella, Emma;
Rega, Nadia;
Improta, Roberto;
Crescenzi, Orlando;
Barone, Vincenzo

Publication type:

Article

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 610, doi. 10.1002/jcc.10058

By:

Ferré, Nicolas;
Assfeld, Xavier;
Rivail, Jean-Louis

Publication type:

Article

Density functional theory for efficient ab initio molecular dynamics simulations in solution.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 662, doi. 10.1002/jcc.10069

By:

Fattebert, Jean-Luc;
Gygi, François

Publication type:

Article

Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 585, doi. 10.1002/jcc.10053

By:

Klein, Roger A.

Publication type:

Article

Theoretical study on the mechanism of the <sup>1</sup>CHCl + NO reaction.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 625, doi. 10.1002/jcc.10057

By:

Liu, Jian-Jun;
Ding, Yi-Hong;
Tao, Yu-Guo;
Feng, Ji-Kang;
Sun, Chia-Chung

Publication type:

Article

Computation of pressure components due to Class II force fields.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 667, doi. 10.1002/jcc.10070

By:

Carpenter, John E.

Publication type:

Article