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Communications: A systematic method for locating transition structures of type reactions
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/content/aip/journal/jcp/132/24/10.1063/1.3457903
2010-06-24
2014-12-23

Abstract

Search for transition structures (TSs) as first-order saddles is one of the most important tasks in theoretical study of chemical reaction. Although automated search has been established either by starting from a local minimum (MIN) or by connecting two MINs, there is no systematic method which can locate TSs of type reactions starting from separated reactants. We propose such an approach for the first time; it was demonstrated to work very well in the SN2, Diels–Alder, and Wittig reactions.

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Scitation: Communications: A systematic method for locating transition structures of A+B→X type reactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/24/10.1063/1.3457903
10.1063/1.3457903
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