Aarhus University Seal / Aarhus Universitets segl

Frank Jensen

Modeling chemical reactions for conformationally mobile systems with force field methods

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

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
Volume118
Issue8
Pages (from-to)3523-3531
Number of pages9
ISSN0021-9606
DOIs
Publication statusPublished - 2003
Externally publishedYes

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