COSMO-RS : from quantum chemistry to fluid phase thermodynamics and drug design /

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 techno...

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Bibliographic Details
Call Number:Libro Electrónico
Main Author: Klamt, Andreas
Format: Electronic eBook
Language:Inglés
Published: Amsterdam ; Boston : Elsevier, 2005.
Edition:1st ed.
Subjects:
Quantum chemistry.
Thermodynamics.
Drugs > Design.
Thermodynamics
Drug Design
Chimie quantique.
Thermodynamique.
M�edicaments > Conception.
thermodynamics.
SCIENCE > Chemistry > Physical & Theoretical.
Drugs > Design
Quantum chemistry
Fl�ussigkeit
Quantenchemie
Statistische Thermodynamik
Thermodynamische Eigenschaft
Online Access:Texto completo
Table of 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.

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