COSMO-RS : From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design /
Klamt, Andreas
COSMO-RS : From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design / Andreas Klamt - Netherlands: Elsevier, 2005. - xi, 234 p. ; 1 CD, col. ill. : 22cm.
Chapter 1 - Introduction
Chapter 2 - Dielectric continuum solvation models and COSMO
Chapter 3 - Fundamental criticism of the dielectric continuum approach
Chapter 4 - Molecular interactions at the north pole: A virtual experiment
Chapter 5 - Statistical thermodynamics of interacting surfaces
Chapter 6 - The basic COSMO-RS
Chapter 7 - Refinements, parameterization, and the complete COSMO-RS
Chapter 8 - COSMO-RS for chemical engineering thermodynamics
Chapter 9 - The σ-moment approach
Chapter 10 - The wider range of COSMO-RS applicability
Chapter 11 - Life science applications of COSMO-RS
Chapter 12 - Summary, limitations, and perspectives
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 ofthe 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 backgroundand 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.
9780444519948
Chemistry
Quantum Chemistry
536.7 / KLA
COSMO-RS : From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design / Andreas Klamt - Netherlands: Elsevier, 2005. - xi, 234 p. ; 1 CD, col. ill. : 22cm.
Chapter 1 - Introduction
Chapter 2 - Dielectric continuum solvation models and COSMO
Chapter 3 - Fundamental criticism of the dielectric continuum approach
Chapter 4 - Molecular interactions at the north pole: A virtual experiment
Chapter 5 - Statistical thermodynamics of interacting surfaces
Chapter 6 - The basic COSMO-RS
Chapter 7 - Refinements, parameterization, and the complete COSMO-RS
Chapter 8 - COSMO-RS for chemical engineering thermodynamics
Chapter 9 - The σ-moment approach
Chapter 10 - The wider range of COSMO-RS applicability
Chapter 11 - Life science applications of COSMO-RS
Chapter 12 - Summary, limitations, and perspectives
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 ofthe 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 backgroundand 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.
9780444519948
Chemistry
Quantum Chemistry
536.7 / KLA