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Modeling chemical reactions for conformationally mobile systems with force field methods

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The use of SEAM method in reproducing transition structures from electronic structure methods, at a fraction of the cost, was discussed. The selection of important low-energy structures by the relative energies of the transition structures was dependent on the underlying force field and the reaction. The process for identifying low-energy transition structures for systems having many degrees of freedom was described.
Original languageEnglish
JournalJournal of Chemical Physics
Pages (from-to)3523-3531
Number of pages9
Publication statusPublished - 2003
Externally publishedYes

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