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Predicting Aqueous Free Energies of Solvation as Functions of Temperature

✍ Scribed by Chamberlin, Adam C.; Cramer, Christopher J.; Truhlar, Donald G.


Book ID
118241750
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
117 KB
Volume
110
Category
Article
ISSN
0022-3654

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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