Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Harmonic Solvation Model (HSM) for Evaluation of Condensed-Phase Free Energy
Hiromi NAKAI
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Keywords: Condensed-phase thermodynamic property, Quantum chemical calculation, Solvation effect, Rotational and translational entropies, Molecular partition function
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2017 Volume 16 Issue 4 Pages 83-88

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Abstract

We have proposed a novel quantum chemical model to evaluate condensed-phase thermodynamic properties, that is, the harmonic solvation model (HSM). This paper explains the theoretical background of HSM and the practical procedure to use for the HSM with some sample inputs. Illustrative applications demonstrate the usefulness and accuracy of HSM.

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© 2017 Society of Computer Chemistry, Japan
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