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Presents a rigorous treatment of the derivations of hybrid methods of molecular modeling
Explains the concepts and current methodologies of hybrid methods
Explicitly describes the approximations assumed in the modeling code
Applies theoretical hybrid methods to problems of importance to chemists, biochemists, and materials researchers
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.
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