Hybrid Methods of Molecular Modeling by Andrei L. TchougréeffHybrid Methods of Molecular Modeling by Andrei L. Tchougréeff

Hybrid Methods of Molecular Modeling

byAndrei L. Tchougréeff

Paperback | November 22, 2010

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This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.
Title:Hybrid Methods of Molecular ModelingFormat:PaperbackDimensions:364 pages, 9.25 × 6.1 × 0.68 inPublished:November 22, 2010Publisher:Springer NetherlandsLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:9048177995

ISBN - 13:9789048177998

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Table of Contents

Preface1. Molecular modeling: Problem formulation and wrapping contexts1.1 Motivation and General Setting1.2 Molecular Potential Energy: Quantum Mechanical Problem1.3 Basics of the Quantum Mechanical Technique1.4 Alternative Representations of Quantum Mechanics1.5 Basics of Quantum Chemistry1.6 Alternative Tools for Representing Electronic Structure1.7 General Scheme for Separating Electronic Variables2. Models of molecular structure: Hybrid perspective2.1 Ab Initio Methods2.2 Pseudopotential Methods and Valence Approximation2.3 Hartree-Fock-Roothaan Based Semiempirical Methods2.4 Non-Hartree-Fock Semiempirical Quantum Chemistry2.5 Classical Models of Molecular Structure: Molecular Mechanics2.6 Hybrid Mehtods of Modeling Complex Molecualr Systems3. Deductive molecular mechanics: Bridging quantum and classical models of molecular structure3.1 Motivation. Molecular Mechanics and Additive Schemes. Stereochemistry and VSEPR Theory3.2 Characteristic Features of Molecular Electronic Structure in SLG Approximation 3.3 Deductive Molecular Mechanics: Family of Approximations3.4 What is DMM?3.5 TATO-DMM and Intersubsystem Frontier3.6 Conclusion4. Synthesis: Hybrid molecular models for coordination compounds4.1 Characteristic Features of the Electronic Strucutre of Coordination Compounds4.2 Hybrid and Classical Models of Coordination Compounds of Nontransition Metals4.3 Qualitative Picture of Bonding in Metal Complexes4.4 Hybrid Model for Coordination Compounds4.5 Mechanistic Model for Stereochemistry of Complexes of Nontransition Elements4.6 Incorporating d-Metals into Molecular Mechanics. Models of Spin-Active CompoundsConclusion. Remaining problems

Editorial Reviews

From the reviews:"This book is an advanced treatise on hybrid methods of molecular modeling. It provides a thorough and relatively self-contained presentation of the theoretical foundations of hybrid modeling with detailed derivations of the key equations and discussion of approximations for their solution. . As such, this is a very useful reference for graduate students, practicing experts, and developers . . Overall, this book is a novel contribution to the field of hybrid modeling that lays the foundation for formulating a useful general QM/MM modeling approach." (Darrin York, Journal of the American Chemical Society, Vol. 131 (42), 2009)