Geometric considerations in the calculation of relative free energies of activation

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

doi:10.1016/0009-2614(87)80096-9

Geometric considerations in the calculation of relative free energies of activation

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

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	83-87
Number of pages	5
Journal	Chemical Physics Letters
Volume	141
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(87)80096-9
State	Published - Oct 30 1987
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{6ae53eb6867e4b36858dae19c848a55e,

title = "Geometric considerations in the calculation of relative free energies of activation",

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.",

author = "Madura, \{Jeffry D.\} and Pettitt, \{B. Montgomery\} and McCammon, \{J. Andrew\}",

year = "1987",

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doi = "10.1016/0009-2614(87)80096-9",

language = "English (US)",

volume = "141",

pages = "83--87",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

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T1 - Geometric considerations in the calculation of relative free energies of activation

AU - Madura, Jeffry D.

AU - Pettitt, B. Montgomery

AU - McCammon, J. Andrew

PY - 1987/10/30

Y1 - 1987/10/30

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0042539984

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U2 - 10.1016/0009-2614(87)80096-9

DO - 10.1016/0009-2614(87)80096-9

M3 - Article

AN - SCOPUS:0042539984

SN - 0009-2614

VL - 141

SP - 83

EP - 87

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Geometric considerations in the calculation of relative free energies of activation

Abstract

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