Geometric considerations in the calculation of relative free energies of activation

Jeffry D. Madura, Bernard Pettitt, J. Andrew McCammon

Research output: Contribution to journalArticle

6 Citations (Scopus)

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

Fingerprint

Perturbation techniques
Free energy
Phase transitions
Chemical activation
free energy
Thermodynamics
activation
thermodynamic cycles
display devices
perturbation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Geometric considerations in the calculation of relative free energies of activation. / Madura, Jeffry D.; Pettitt, Bernard; McCammon, J. Andrew.

In: Chemical Physics Letters, Vol. 141, No. 1-2, 30.10.1987, p. 83-87.

Research output: Contribution to journalArticle

Madura, Jeffry D. ; Pettitt, Bernard ; McCammon, J. Andrew. / Geometric considerations in the calculation of relative free energies of activation. In: Chemical Physics Letters. 1987 ; Vol. 141, No. 1-2. pp. 83-87.
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