1. Valence Bond Theory, Its History, Fundamentals, and Applications: A Primer (Sason Shaik and Philippe C. Hiberty). <p>Introduction.</p> <p>A Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Eventual Resurgence.</p> <p>Roots of VB Theory.</p> <p>Origins of MO Theory and the Roots of VB–MO Rivalry.</p> <p>The ‘‘Dance’’ of Two Theories: One Is Up, the Other Is Down.</p> <p>Are the Failures of VB Theory Real Ones?</p> <p>Modern VB Theory: VB Theory Is Coming of Age.</p> <p>Basic VB Theory.</p> <p>Writing and Representing VB Wave Functions.</p> <p>The Relationship between MO and VB Wave Functions.</p> <p>Formalism Using the Exact Hamiltonian.</p> <p>Qualitative VB Theory.</p> <p>Some Simple Formulas for Elementary Interactions.</p> <p>Insights of Qualitative VB Theory.</p> <p>Are the ‘‘Failures’’ of VB Theory Real?</p> <p>Can VB Theory Bring New Insight into Chemical Bonding?</p> <p>VB Diagrams for Chemical Reactivity.</p> <p>VBSCD: A General Model for Electronic Delocalization and Its Comparison with the Pseudo-Jahn–Teller Model.</p> <p>What Is the Driving Force, s or p, Responsible for the D6h Geometry of Benzene?</p> <p>VBSCD: The Twin-State Concept and Its Link to Photochemical Reactivity.</p> <p>The Spin Hamiltonian VB Theory.</p> <p>Theory.</p> <p>Applications.</p> <p>Ab Initio VB Methods.</p> <p>Orbital-Optimized Single-Configuration Methods.</p> <p>Orbital-Optimized Multiconfiguration VB Methods.</p> <p>Prospective.</p> <p>Appendix.</p> <p>A.1 Expansion of MO Determinants in Terms of AO Determinants.</p> <p>A.2 Guidelines for VB Mixing.</p> <p>A.3 Computing Mono-Determinantal VB Wave Functions with Standard Ab Initio Programs.</p> <p>Acknowledgments.</p> <p>References.</p> <p>2. Modeling of Spin-Forbidden Reactions (Nikita Matsunaga and Shiro Koseki).</p> <p>Overview of Reactions Requiring Two States.</p> <p>Spin-Forbidden Reaction, Intersystem Crossing.</p> <p>Spin–Orbit Coupling as a Mechanism for Spin-Forbidden Reaction.</p> <p>General Considerations.</p> <p>Atomic Spin–Orbit Coupling.</p> <p>Molecular Spin–Orbit Coupling.</p> <p>Crossing Probability.</p> <p>Fermi Golden Rule.</p> <p>Landau–Zener Semiclassical Approximation.</p> <p>Methodologies for Obtaining Spin–Orbit Matrix Elements.</p> <p>Electron Spin in Nonrelativistic Quantum Mechanics.</p> <p>Klein–Gordon Equation.</p> <p>Dirac Equation.</p> <p>Foldy–Wouthuysen Transformation.</p> <p>Breit–Pauli Hamiltonian.</p> <p>Z<sup>eff</sup> Method.</p> <p>Effective Core Potential-Based Method.</p> <p>Model Core Potential-Based Method.</p> <p>Douglas–Kroll Transformation.</p> <p>Potential Energy Surfaces.</p> <p>Minimum Energy Crossing-Point Location.</p> <p>Available Programs for Modeling Spin-Forbidden Reactions.</p> <p>Applications to Spin-Forbidden Reactions.</p> <p>Diatomic Molecules.</p> <p>Polyatomic Molecules.</p> <p>Phenyl Cation.</p> <p>Norborene.</p> <p>Conjugated Polymers.</p> <p>CH(<sup>2</sup>II) + N2 -- HCN + N(<sup>4</sup>S).</p> <p>Molecular Properties.</p> <p>Dynamical Aspects.</p> <p>Other Reactions.</p> <p>Biological Chemistry.</p> <p>Concluding Remarks.</p> <p>Acknowledgments.</p> <p>References.</p> <p>3. Calculation of the Electronic Spectra of Large Molecules (Stefan Grimme).</p> <p>Introduction.</p> <p>Types of Electronic Spectra.</p> <p>Types of Excited States.</p> <p>Theory.</p> <p>Excitation Energies.</p> <p>Transition Moments.</p> <p>Vibrational Structure.</p> <p>Quantum Chemical Methods.</p> <p>Case Studies.</p> <p>Vertical Absorption Spectra.</p> <p>Circular Dichroism.</p> <p>Vibrational Structure.</p> <p>Summary and Outlook.</p> <p>Acknowledgments.</p> <p>References.</p> <p>4. Simulating Chemical Waves and Patterns (Raymond Kapral).</p> <p>Introduction.</p> <p>Reaction–Diffusion Systems.</p> <p>Cellular Automata.</p> <p>Coupled Map Lattices.</p> <p>Mesoscopic Models.</p> <p>Summary.</p> <p>References.</p> <p>5. Fuzzy Soft-Computing Methods and Their Applicationsin Chemistry (Costel Saˆrbu and Horia F. Pop).</p> <p>Introduction.</p> <p>Methods for Exploratory Data Analysis.</p> <p>Visualization of High-Dimensional Data.</p> <p>Clustering Methods.</p> <p>Projection Methods.</p> <p>Linear Projection Methods.</p> <p>Nonlinear Projection Methods.</p> <p>Artificial Neural Networks.</p> <p>Perceptron.</p> <p>Multilayer Nets: Backpropagation.</p> <p>Associative Memories: Hopfield Net.</p> <p>Self-Organizing Map.</p> <p>Properties.</p> <p>Mathematical Characterization.</p> <p>Relation between SOM and MDS.</p> <p>Multiple Views of the SOM.</p> <p>Other Architectures.</p> <p>Evolutionary Algorithms.</p> <p>Genetic Algorithms.</p> <p>Canonical GA.</p> <p>Evolution Strategies.</p> <p>Evolutionary Programming.</p> <p>Fuzzy Sets and Fuzzy Logic.</p> <p>Fuzzy Sets.</p> <p>Fuzzy Logic.</p> <p>Fuzzy Clustering.</p> <p>Fuzzy Regression.</p> <p>Fuzzy Principal Component Analysis (FPCA).</p> <p>Fuzzy PCA (Optimizing the First Component).</p> <p>Fuzzy PCA (Nonorthogonal Procedure).</p> <p>Fuzzy PCA (Orthogonal).</p> <p>Fuzzy Expert Systems (Fuzzy Controllers).</p> <p>Hybrid Systems.</p> <p>Combinations of Fuzzy Systems and Neutral Networks.</p> <p>Fuzzy Genetic Algorithms.</p> <p>Neuro-Genetic Systems.</p> <p>Fuzzy Characterization and Classification of the Chemical Elements and Their Properties.</p> <p>Hierarchical Fuzzy Classification of Chemical Elements Based on Ten Physical Properties.</p> <p>Hierarchical Fuzzy Classification of Chemical Elements Based on Ten Physical, Chemical, and Structural Properties.</p> <p>Fuzzy Hierarchical Cross-Classification of Chemical Elements Based on Ten Physical Properties.</p> <p>Fuzzy Hierarchical Characteristics Clustering.</p> <p>Fuzzy Horizontal Characteristics Clustering.</p> <p>Characterization and Classification of Lanthanides and Their Properties by PCA and FPCA.</p> <p>Properties of Lanthanides Considered in This Study.</p> <p>Classical PCA.</p> <p>Fuzzy PCA.</p> <p>Miscellaneous Applications of FPCA.</p> <p>Fuzzy Modeling of Environmental, SAR and QSAR Data.</p> <p>Spectral Library Search and Spectra Interpretation.</p> <p>Fuzzy Calibration of Analytical Methods and Fuzzy Robust Estimation of Location and Spread.</p> <p>Application of Fuzzy Neural Networks Systems in Chemistry.</p> <p>Applications of Fuzzy Sets Theory and Fuzzy Logic in Theoretical Chemistry.</p> <p>Conclusions and Remarks.</p> <p>References.</p> <p>6. Development of Computational Models for Enzymes, Transporters, Channels, and Receptors Relevant to ADME/Tox (Sean Ekins and Peter W. Swaan).</p> <p>Introduction.</p> <p>ADME/Tox Modeling: An Expansive Vision.</p> <p>The Concerted Actions of Transport and Metabolism.</p> <p>Metabolism.</p> <p>Transporters.</p> <p>Approaches to Modeling Enzymes, Transporters, Channels, and Receptors.</p> <p>Classical QSAR.</p> <p>Pharmacophore Models.</p> <p>Homology Modeling.</p> <p>Transporter Modeling.</p> <p>Applications of Transporters.</p> <p>The Human Small Peptide Transporter, hPEPT1.</p> <p>The Apical Sodium-Dependent Bile Acid Transporter.</p> <p>P-Glycoprotein.</p> <p>Vitamin Transporters.</p> <p>Organic Cation Transporter.</p> <p>Organic AnionTransporters.</p> <p>Nucleoside Transporter.</p> <p>Breast Cancer Resistance Protein.</p> <p>Sodium Taurocholate Transporting Polypeptide.</p> <p>Enzymes.</p> <p>Cytochrome P450.</p> <p>Epoxide Hydrolase.</p> <p>Monoamine Oxidase.</p> <p>Flavin-Containing Monooxygenase.</p> <p>Sulfotransferases.</p> <p>Glucuronosyltransferases.</p> <p>Glutathione S-transferases.</p> <p>Channels.</p> <p>Human Ether-a-gogo Related Gene.</p> <p>Receptors.</p> <p>Pregnane X-Receptor.</p> <p>Constitutive Androstane Receptor.</p> <p>Future Developments.</p> <p>Acknowledgments.</p> <p>Abbreviations.</p> <p>References.</p> <p>Author Index.</p> <p>Subject Index.</p>