Please use this identifier to cite or link to this item:
|Scopus||Web of Science®||Altmetric|
|Title:||Kick: Constraining a stochastic search procedure with molecular fragments|
|Citation:||Journal of Computational Chemistry, 2009; 30(1):57-64|
|Publisher:||John Wiley & Sons Inc|
|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|
|Appears in Collections:||Chemistry publications|
Environment Institute publications
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.