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Prediction of Aqueous Solvation Free Energies from Properties of Solute Molecular Surface Electrostatic Potentials

✍ Scribed by Murray, Jane S.; Abu-Awwad, Fakhr; Politzer, Peter


Book ID
120382148
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
37 KB
Volume
103
Category
Article
ISSN
1089-5639

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Prediction of solvation free energies fr
✍ Peter Politzer; Jane S. Murray; Fakher Abu-Awwad πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 182 KB

We have shown that the solvation energies of a group of 12 solutes in 7 different solvents can be presented analytically in terms of quantities computed at the density functional B3P86/6-31+G \* \* level for the isolated solute molecules. These quantities include the molecular surface area and sever