Transition States from Empirical Force Fields

Frank Jensen, Per-Ola Norrby

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

This is an overview of the use of empirical force fields in the study of reaction mechanisms. EVB-type methods (including RFF and MCMM) produce full reaction surfaces by mixing, in the simplest case, known force fields describing reactants and products. The SEAM method instead locates approximate transition structures by energy minimization along the intersection of the component force fields. The TSFF approach (including Q2MM) designs a new force field mimicking the transition structure as an energy minimum. The scope and applicability of the various methods are compared.
Original languageEnglish
JournalTheor. Chem. Acc.
Volume109
Issue number1
Pages (from-to)1-7
ISSN1432-881X
Publication statusPublished - 2003

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