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Frank Jensen

Transition states from empirical force fields

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This is an overview of the use of empirical force fields in the study of reaction mechanisms. Empirical-valence-bond-type methods (including reactive force field and multiconfigurational molecular mechanics) 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 transition-state force-field 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
JournalTheoretical Chemistry Accounts
Volume109
Issue1
Pages (from-to)1-7
Number of pages7
ISSN1432-881X
DOIs
Publication statusPublished - 2003
Externally publishedYes

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