Research Catalog

Title

COSMO-RS : from quantum chemistry to fluid phase thermodynamics and drug design / by Andreas Klamt.

Author

Klamt, Andreas.

Publication

Amsterdam ; Boston : Elsevier, 2005.

Items in the Library & Off-site

Details

Description

xi, 234 pages : illustrations (some color); 25 cm +

Summary

"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 comprehensive overview to anyone looking to gain more insight into the theory and potential of the unique COSMO-RS method." "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."--Jacket.

Subject

• Quantum chemistry
• Thermodynamics
• Drugs > Design
• Thermodynamics
• Drug Design
• thermodynamics
• Flüssigkeit
• Quantenchemie
• Statistische Thermodynamik
• Thermodynamische Eigenschaft

Bibliography (note)

• Includes bibliographical references (p. 221--229) and index.

Contents

Introduction -- Dielectric continuum solvation models and COSMO -- Fundamental criticism of the dielectric continuum approach -- Molecular interactions at the North Pole : a virtual experiment -- Statistical thermodynamics of interacting surfaces -- The basic COSMO-RS -- Refinements, parameterization, and the complete COSMO-RS -- COSMO-RS for chemical engineering thermodynamics -- The sigma-element approach -- The wider range of COSMO-RS applicability -- Life-science applications of COSMO-RS -- Summary, limitations, and perspectives.

ISBN

• 0444519947
• 9780444519948

OCLC

• ocm59352954
• 59352954
• SCSB-9233694

Owning Institutions

Princeton University Library