Librería Samer Atenea
Librería Aciertas (Toledo)
Kálamo Books
Librería Perelló (Valencia)
Librería Elías (Asturias)
Donde los libros
Librería Kolima (Madrid)
Librería Proteo (Málaga)
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
