| Edition |
1st ed. |
| Description |
1 online resource (xi, 234 pages) : illustrations (some color) |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Summary |
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. 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. |
| Contents |
1. Introduction -- 2. Dielectric Continuum Solvation Models and COSMO -- 3. Fundamental Criticism of the Dielectric Continuum Approach -- 4. Molecular Interactions at the North Pole: A Virtual Experiment -- 5. Statistical Thermodynamics of Interacting Surfaces -- 6. The Basic COSMO-RS -- 7. Refinements, Parameterization, and the Complete COSMO-RS -- -- 8. COSMO-RS for Chemical Engineering Thermodynamics -- 9. The & sgr;-moment approach -- 10. The wider range of COSMO-RS applicability -- 11. Life-Science Applications of COSMO-RS -- 12. Summary, Limitations, and Perspectives. |
| Bibliography |
Includes bibliographical references (pages 221-229) and index. |
| Note |
Print version record. |
| Subject |
Quantum chemistry.
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Thermodynamics.
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Drugs -- Design.
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Thermodynamics |
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Drug Design |
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Chimie quantique.
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Thermodynamique.
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Médicaments -- Conception.
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thermodynamics.
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SCIENCE -- Chemistry -- Physical & Theoretical.
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Drugs -- Design
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Quantum chemistry
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Thermodynamics
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Flüssigkeit
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Quantenchemie
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Statistische Thermodynamik
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Thermodynamische Eigenschaft
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| Other Form: |
Print version: Klamt, Andreas. COSMO-RS. 1st ed. Amsterdam ; Boston : Elsevier, 2005 0444519947 9780444519948 (OCoLC)59352954 |
| ISBN |
9780444519948 |
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0444519947 |
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0080455530 (electronic bk.) |
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9780080455532 (electronic bk.) |
| Standard No. |
AU@ 000055615481 |
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AU@ 000062569678 |
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DEBBG BV039828549 |
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DEBBG BV042313774 |
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DEBSZ 367767864 |
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DEBSZ 430353561 |
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NZ1 12434358 |
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