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Geometric considerations in the calculation of relative free energies of activation

โœ Scribed by Jeffry D. Madura; B.Montgomery Pettitt; J.Andrew McCammon

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
440 KB
Volume
141
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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.

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