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COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design
COSMORS From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design Author:Andreas Klamt 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 ... more »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.
Readers can study many of the examples given using the accompanying demonstration CD of the COSMOtherm program, which also contains the DFT/COSMO files of common chemicals and the compounds described in the book.
* 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 and accompanying CD of the COSMOtherm program« less