عنوان

COSMO-RS :

شابک

0080455530

شابک

0444519947

شابک

9780080455532

شابک

9780444519948

شماره

b779756

عنوان اصلي

COSMO-RS :

نام عام مواد

[Book]

ساير اطلاعات عنواني

from quantum chemistry to fluid phase thermodynamics and drug design /

نام نخستين پديدآور

by Andreas Klamt.

وضعيت ويراست

1st ed.

محل نشرو پخش و غیره

Boston :

نام ناشر، پخش کننده و غيره

Elsevier,

تاریخ نشرو بخش و غیره

2005.

نام خاص و کميت اثر

1 online resource (xi, 234 pages) :

ساير جزييات

illustrations (some color)

متن يادداشت

Includes bibliographical references (pages 221-229) and index.

متن يادداشت

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.

بدون عنوان

0

متن يادداشت

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.

منبع سفارش / آدرس اشتراک

Elsevier Science & Technology

شماره انبار

104141:104162

عنوان

COSMO-RS.

شماره استاندارد بين المللي کتاب و موسيقي

9780444519948

موضوع مستند نشده

Drugs-- Design.

موضوع مستند نشده

Quantum chemistry.

موضوع مستند نشده

Thermodynamics.

موضوع مستند نشده

Chimie quantique.

موضوع مستند نشده

Médicaments-- Conception.

موضوع مستند نشده

Thermodynamique.

موضوع مستند نشده

Drugs-- Design.

موضوع مستند نشده

Flüssigkeit

موضوع مستند نشده

Quantenchemie

موضوع مستند نشده

Quantum chemistry.

موضوع مستند نشده

SCIENCE-- Chemistry-- Physical & Theoretical.

موضوع مستند نشده

Statistische Thermodynamik

موضوع مستند نشده

Thermodynamics.

موضوع مستند نشده

Thermodynamische Eigenschaft

موضوع مستند نشده

QD

موضوع مستند نشده

SCI-- 013050

شماره

ويراست

شماره رده

نشانه اثر

مستند نام اشخاص تاييد نشده

Klamt, Andreas.

تاريخ عمليات

20201206184744.0

قواعد فهرست نويسي ( بخش توصيفي )

pn

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y