TY - JOUR
T1 - Geometric considerations in the calculation of relative free energies of activation
AU - Madura, Jeffry D.
AU - Pettitt, B. Montgomery
AU - McCammon, J. Andrew
N1 - Funding Information:
This work has beens upportedin part by grants
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
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.
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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 -