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Predicting Hydration Free Energies of Neutral Compounds by a Parametrization of the Polarizable Continuum Model

โœ Scribed by Shimizu, K.; Freitas, A. A.; Farah, J. P. S.; Dias, L. G.


Book ID
120248005
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
109 KB
Volume
109
Category
Article
ISSN
1089-5639

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## Abstract A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solv