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A tessellationless integration grid for the polarizable continuum model reaction field

โœ Scribed by Christian Silvio Pomelli

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
224 KB
Volume
25
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Abstract

A new integration grid for the Polarizable Continuum Model reaction field is presented. In this scheme (called TsLess) the molecular surface is not partitioned in tesserae, but a set of sampling points is chosen. These points are weighted according to they position on the surface. The new procedure is tested against the GEPOL tesselation method. ยฉ 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1532โ€“1541, 2004

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