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On the interpretation of deviations from linearity in free energy plots

✍ Scribed by M. Godfrey


Publisher
Elsevier Science
Year
1972
Tongue
French
Weight
226 KB
Volume
13
Category
Article
ISSN
0040-4039

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Monte Carlo statistical mechanics simulations were used to compute absolute free energies of solvation in chloroform for 16 organic molecules. The intermolecular interactions were described by classical potential functions consisting of Coulomb and Lennard-Jones interactions. The partial charges for