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https://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 |
DOI: | 10.1002/jcc.21026 |
Published version: | http://dx.doi.org/10.1002/jcc.21026 |
Appears in Collections: | Aurora harvest Chemistry publications Environment Institute publications |
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