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Kick: Constraining a stochastic search procedure with molecular fragments

✍ Scribed by Matthew A. Addicoat; Gregory F. Metha

Book ID: 102304901
Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 285 KB
Volume: 30
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21026

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✦ Synopsis

Abstract

An extension of the Kick program developed by Bera et al. (J Phys Chem A 2006, 110, 4287) is described in which chemically sensible molecular fragments are used in an automated stochastic search algorithm. This results in a vastly reduced region of the potential energy surface which can be explored very quickly. We present use of this modified algorithm to the search for low‐lying isomers, and we present candidates for the global energy minimum, for a range of chemical systems. We highlight the usefulness of this procedure for exploring reactions of molecules with transition metal clusters and to the microsolvation of a small dipeptide. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

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