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A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution

✍ Scribed by Christian Silvio Pomelli; Jacopo Tomasi; Roberto Cammi

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 233 KB
Volume: 22
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.1083

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✦ Synopsis

Abstract

A procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Several applications are reported and discussed to evaluate the performance of this new procedure. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1262–1272, 2001

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