Works matching IS 01928651 AND DT 1999 AND VI 20 AND IP 16

Results: 8

Molecular anharmonicity: A computer-aided treatment.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1716, doi. 10.1002/(SICI)1096-987X(199912)20:16<1716::AID-JCC4>3.0.CO;2-1

By:

Della Valle, R. G.;
Halonen, L.;
Venuti, E.

Publication type:

Article

Conformational analysis of three pyrophosphate model species: Diphosphate, methyl diphosphate, and triphosphate.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1702, doi. 10.1002/(SICI)1096-987X(199912)20:16<1702::AID-JCC3>3.0.CO;2-H

By:

Hwang, Ming-Jing;
Chu, Pei-Ying;
Chen, Jye-Chan;
Chao, Ito

Publication type:

Article

Global cluster geometry optimization by a phenotype algorithm with Niches: Location of elusive minima, and low-order scaling with cluster size.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1752, doi. 10.1002/(SICI)1096-987X(199912)20:16<1752::AID-JCC7>3.0.CO;2-0

By:

Hartke, Bernd

Publication type:

Article

Effective generation of molecular cavities in polarizable continuum model by DefPol procedure.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1693, doi. 10.1002/(SICI)1096-987X(199912)20:16<1693::AID-JCC2>3.0.CO;2-B

By:

Pomelli, Christian Silvio;
Tomasi, Jacopo;
Cossi, Maurizio;
Barone, Vincenzo

Publication type:

Article

Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1685, doi. 10.1002/(SICI)1096-987X(199912)20:16<1685::AID-JCC1>3.0.CO;2-9

By:

Masgrau, Laura;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

A critical evaluation of several global optimization algorithms for the purpose of molecular docking.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1740, doi. 10.1002/(SICI)1096-987X(199912)20:16<1740::AID-JCC6>3.0.CO;2-A

By:

Diller, David J.;
Verlinde, Christophe L. M. J.

Publication type:

Article

Multigrid high-order mesh refinement techniques for composite grid electrostatics calculations.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1731, doi. 10.1002/(SICI)1096-987X(199912)20:16<1731::AID-JCC5>3.0.CO;2-B

By:

Beck, Thomas L.

Publication type:

Article

From simulation data to conformational ensembles: Structure and dynamics-based methods.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1760, doi. 10.1002/(SICI)1096-987X(199912)20:16<1760::AID-JCC8>3.0.CO;2-2

By:

Huisinga, Wilhelm;
Best, Christoph;
Roitzsch, Rainer;
Schütte, Christof;
Cordes, Frank

Publication type:

Article