Chemistry, Department of: Faculty Series
Hui Li Publications
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Document Type
Article
Date of this Version
11-2009
Abstract
The fixed points with variable areas [FIXPVA] tessellation scheme is used to obtain smooth potential energy surfaces for the cavitation Gcav, dispersion Gdis, and repulsion Grep free energies in the polarizable continuum model (PCM). It is shown that FIXPVA can reproduce the standard GEPOL results to within 1 kcal/mol.
Comments
Published in THE JOURNAL OF CHEMICAL PHYSICS 131, 206101 (2009); doi:10.1063/1.3268921 Copyright © 2009 American Institute of Physics. Used by permission.