Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 30, Issue 1, Pages 57-64Publisher
WILEY
DOI: 10.1002/jcc.21026
Keywords
stochastic search algorithm; potential energy surface; metal cluster reactions; microsolvation
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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. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 57-64, 2009
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