Geometric considerations in the calculation of relative free energies of activation

Jeffry D. Madura, B. Montgomery Pettitt, J. Andrew McCammon

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

A method that locates transition state structures between homologous reactions and, with the use of the thermodynamic cycle-perturbation technique, determines the relative free energy of activation between the transition states is presented. A simple model system which displays the problem of finding condensed phase transition states is used to illustrate the method.

Original languageEnglish (US)
Pages (from-to)83-87
Number of pages5
JournalChemical Physics Letters
Volume141
Issue number1-2
DOIs
StatePublished - Oct 30 1987
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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