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Molecular Theory of Solvation : Understanding Chemical Reactivity - Fumio Hirata

Molecular Theory of Solvation

Understanding Chemical Reactivity

By: Fumio Hirata (Editor)

Hardcover Published: 31st December 2003
ISBN: 9781402015625
Number Of Pages: 358

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Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent.

The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques.

This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.

Preface
Theory of molecular liquidsp. 1
Electronic structure and chemical reaction in solutionp. 61
Conformational stability of biomolecules in solutionp. 101
Three-dimensional RISM theory for molecular liquids and solid-liquid interfacesp. 169
Dynamical processes in solutionp. 277
Indexp. 351
Table of Contents provided by Blackwell. All Rights Reserved.

ISBN: 9781402015625
ISBN-10: 1402015623
Series: Understanding Chemical Reactivity : Book 24
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 358
Published: 31st December 2003
Publisher: Springer-Verlag New York Inc.
Country of Publication: US
Dimensions (cm): 24.0 x 16.0  x 1.91
Weight (kg): 1.54

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