Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation-Reference-Cited by-同舟云学术

Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation

Published:2004 Issue:12 Volume:25 Page:1449-1462
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Li Hui,Jensen Jan H.

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference47 articles.

1. Molecular properties in solution described with a continuum solvation model

2. Continuum solvation models: Dissecting the free energy of solvation

3. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

4. Quantum modelling of reactions in solution: An overview of the dielectric continuum methodology

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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