Please use this identifier to cite or link to this item: http://hdl.handle.net/2440/53402
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Type: Journal article
Title: Kick: Constraining a stochastic search procedure with molecular fragments
Author: Addicoat, M.
Metha, G.
Citation: Journal of Computational Chemistry, 2009; 30(1):57-64
Publisher: John Wiley & Sons Inc
Issue Date: 2009
ISSN: 0192-8651
1096-987X
Statement of
Responsibility: 
Matthew A. Addicoat and Gregory F. Metha
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.
Keywords: stochastic search algorithm; potential energy surface; metal cluster reactions; microsolvation
Description: Copyright © 2009 Wiley Periodicals, Inc. Available online 27 May 2008
RMID: 0020090019
DOI: 10.1002/jcc.21026
Appears in Collections:Chemistry publications
Environment Institute publications

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