Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package-Reference-Cited by-同舟云学术

Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package

Published:2006-04-04 Issue:18 Volume:110 Page:6083-6090
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Gusarov Sergey¹,Ziegler Tom¹,Kovalenko Andriy¹

Affiliation:

1. National Institute for Nanotechnology, National Research Council of Canada, 9107-116 St., W6-010, ECERF Bldg., Edmonton, Alberta T6G 2V4, Canada, Department of Chemistry, University of Calgary, Calgary, Alberta T2N 1N4, Canada, and Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta T6G 2V4, Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp054344t

Reference53 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry

4. Quantum‐mechanical calculations of solvation free energies. A combinedabinitiopseudopotential free‐energy perturbation approach

5. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

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