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https://hdl.handle.net/2440/53402
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DC Field | Value | Language |
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dc.contributor.author | Addicoat, M. | - |
dc.contributor.author | Metha, G. | - |
dc.date.issued | 2009 | - |
dc.identifier.citation | Journal of Computational Chemistry, 2009; 30(1):57-64 | - |
dc.identifier.issn | 0192-8651 | - |
dc.identifier.issn | 1096-987X | - |
dc.identifier.uri | http://hdl.handle.net/2440/53402 | - |
dc.description | Copyright © 2009 Wiley Periodicals, Inc. Available online 27 May 2008 | - |
dc.description.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. | - |
dc.description.statementofresponsibility | Matthew A. Addicoat and Gregory F. Metha | - |
dc.language.iso | en | - |
dc.publisher | John Wiley & Sons Inc | - |
dc.source.uri | http://dx.doi.org/10.1002/jcc.21026 | - |
dc.subject | stochastic search algorithm | - |
dc.subject | potential energy surface | - |
dc.subject | metal cluster reactions | - |
dc.subject | microsolvation | - |
dc.title | Kick: Constraining a stochastic search procedure with molecular fragments | - |
dc.type | Journal article | - |
dc.identifier.doi | 10.1002/jcc.21026 | - |
pubs.publication-status | Published | - |
dc.identifier.orcid | Metha, G. [0000-0003-1094-0947] | - |
Appears in Collections: | Aurora harvest Chemistry publications Environment Institute publications |
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