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Comparison of thermodynamic characteristics in the ordinary quantum and classical approaches

✍ Scribed by Lev Sakhnovich


Book ID
113849089
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
238 KB
Volume
390
Category
Article
ISSN
0378-4371

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## Abstract We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical self‐consistent reaction field (QM‐SCRF) and classical methods. In particular, QM‐SCRF computations have been performed using the dispersio