Hybrid Methods of Molecular Modeling

ISBN-13: 9789048177998 / Angielski / Miękka / 2010 / 344 str.

Andrei L. Tchougreeff

Opis

Hybrid Methods of Molecular Modeling 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. Hybrid Methods of Molecular Modeling 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. Historical remarks are given when it is necessary to put the current presentation in a more general context and to establish relation with other areas of computational chemistry. The reader should have experience with basic concepts of computational chemistry and/or molecular modeling. Basic knowledge of operators, wave functions, electron densities is necessary.

Recenzje

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)

Spis treści

Preface

1. Molecular modeling: Problem formulation and wrapping contexts

1.1 Motivation and General Setting
1.2 Molecular Potential Energy: Quantum Mechanical Problem
1.3 Basics of the Quantum Mechanical Technique
1.4 Alternative Representations of Quantum Mechanics
1.5 Basics of Quantum Chemistry
1.6 Alternative Tools for Representing Electronic Structure
1.7 General Scheme for Separating Electronic Variables

2. Models of molecular structure: Hybrid perspective

2.1 Ab Initio Methods
2.2 Pseudopotential Methods and Valence Approximation
2.3 Hartree-Fock-Roothaan Based Semiempirical Methods
2.4 Non-Hartree-Fock Semiempirical Quantum Chemistry
2.5 Classical Models of Molecular Structure: Molecular Mechanics
2.6 Hybrid Mehtods of Modeling Complex Molecualr Systems

3. Deductive molecular mechanics: Bridging quantum and classical models of molecular structure

3.1 Motivation. Molecular Mechanics and Additive Schemes. Stereochemistry and VSEPR Theory
3.2 Characteristic Features of Molecular Electronic Structure in SLG Approximation
3.3 Deductive Molecular Mechanics: Family of Approximations
3.4 What is DMM?
3.5 TATO-DMM and Intersubsystem Frontier
3.6 Conclusion

4. Synthesis: Hybrid molecular models for coordination compounds

4.1 Characteristic Features of the Electronic Strucutre of Coordination Compounds
4.2 Hybrid and Classical Models of Coordination Compounds of Nontransition Metals
4.3 Qualitative Picture of Bonding in Metal Complexes
4.4 Hybrid Model for Coordination Compounds
4.5 Mechanistic Model for Stereochemistry of Complexes of Nontransition Elements
4.6 Incorporating d-Metals into Molecular Mechanics. Models of Spin-Active Compounds

Conclusion. Remaining problems

Blurb

Hybrid Methods of Molecular Modeling is a self-contained advanced review volume. It provides a step by step derivation of the consistent theoretical picture of hybrid modeling methods and a thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.

The book presents its material sequentially, paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for the practical development of the robust modeling code. Historical remarks are given when it is necessary to put the current work in a more general context and to establish a relationship with other areas of computational chemistry.

The reader should have experience with the rudimentary concepts of computational chemistry and/or molecular modeling. A basic knowledge of operators, wave functions, and electron densities is required. The book is also intended both for practicing experts in computational materials science, nanoscience, biochemistry, and those who are interested in broadening their knowledge with the current concepts of hybrid modeling and its limitations.