COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design

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Elsevier, 26 juil. 2005 - 246 pages
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The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design.

COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification.

Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS.

  • The only book currently available on COSMO-RS technique
  • Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics
  • Includes illustrative examples of the COSMOtherm program
 

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Table des matières

Introduction
1
Dielectric continuum solvation models and COSMO
11
Fundamental criticism of the dielectric continuum approach
43
A virtual experiment
49
Statistical thermodynamics of interacting surfaces
59
The basic COSMORS
83
Refinements parameterization and the complete COSMORS
109
COSMORS for chemical engineering thermodynamics
127
The wider range of COSMORS applicability
149
Life science applications of COSMORS
167
Summary limitations and perspectives
205
Appendix
209
List of Acronyms and Abbreviations
219
References
221
Subject Index
231
Droits d'auteur

The σmoment approach
137

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