Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 14

Results: 14

Comparison of localization and delocalization indices obtained with HartreeFock and conventional correlated methods: Effect of Coulomb correlation.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1720

By:

Yi-Gui Wang;
Cherif Matta;
Nick Henry Werstiuk

Publication type:

Article

New analytic approximation to the standard molecular volume definition and its application to generalized born calculations.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1821

By:

Michael S. Lee;
Michael Feig;
Freddie R. Salsbury;
Charles L. Brooks

Publication type:

Article

Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1789

By:

Bülent Balta;
Viktorya Aviyente

Publication type:

Article

Novel topological index F based on incidence matrix.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1812

By:

Feng Yang;
Zhen-Dong Wang;
Yun-Ping Huang;
Hai-Liang Zhu

Publication type:

Article

Direct INDO/SCI method for excited state calculations.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1782

By:

Aimée Tomlinson;
David Yaron

Publication type:

Article

Hydrolysis of cyclic phosphates by ribonuclease A: A computational study using a simplified ab initio quantum model.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1803

By:

Brian D. Wladkowski;
Paul Ostazeski;
Sarah Chenoweth;
Steven J. Broadwater;
Morris Krauss

Publication type:

Article

Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1766

By:

Scott Habershon;
Kenneth D. M. Harris;
Roy L. Johnston

Publication type:

Article

Generalized born model with a simple smoothing function.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1691

By:

Wonpil Im;
Michael S. Lee;
Charles L. Brooks

Publication type:

Article

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1740

By:

Frank Neese

Publication type:

Article

Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1775

By:

Ramkumar Rajamani;
Kevin J. Naidoo;
Jiali Gao

Publication type:

Article

Single-step perturbations to calculate free energy differences from unphysical reference states: Limits on size, flexibility, and character.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1730

By:

Chris Oostenbrink;
Wilfred F. Van Gunsteren

Publication type:

Article

Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1703

By:

M. B. Darkhovskii;
I. V. Pletnev;
A. L. Tchougréeff

Publication type:

Article

Free energy of solvation from molecular dynamics simulations for low dielectric solvents.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1758

By:

Paulo F. B. Gonçalves;
Hubert Stassen

Publication type:

Article

Specific empirical free energy function for automated docking of carbohydrates to proteins.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 14, p. 1748

By:

Alain Laederach;
Peter J. Reilly

Publication type:

Article