Cover -- Title Page -- Copyright -- Contents -- List of Contributors -- Preface -- Contributors to Previous Volumes -- Chapter 1 Chemical Bonding at High Pressure -- High-Pressure Science -- Motivation -- Pressure in Industrial Processes -- High-Pressure Experiments -- Pressure Effects in Materials -- Close Packing and Metallicity-or Not -- Hydrogen and Hydrogen-Rich Compounds -- Molecular Crystals -- Closed-Shell Reactivity -- Unusual Chemistry -- New Electronic States -- Electronic Structure Calculations on Materials Under Pressure -- Density and Wave Function -- Based Approaches -- Basis Sets and Pseudopotentials -- Identifying High-Pressure Crystal Structures -- Stability of High-Pressure Phases -- Properties of Materials Under Pressure -- Mechanical Properties -- Electronic Properties -- Spectroscopic Properties -- Conclusions -- Acknowledgments -- References -- Chapter 2 Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial -- Introduction -- Shock Loading of Solids 101 -- Chapter Organization -- Molecular Simulations of Shockwaves in Solids -- Molecular Dynamics and Coarse Grain Dynamics -- Direct Shock Simulations -- Indirect Shock Simulations: Achieving Longer Timescales -- Shock-Induced Plasticity and Failure -- Plastic Deformation -- Preexisting Defects: Voids and Vacancies -- Preexisting Defects: Polycrystalline Materials -- Granular Materials -- Dynamical Failure -- Critical Phenomena in Spallation and Cluster Formation -- Ejecta Formation and the Richtmyer-Meshkov Instability -- Shock-Induced Phase Transformation and Materials Synthesis -- Phase Transformations -- Shock-Induced and Shock-Assisted Chemical Reactions -- Reactive Composites -- Energetic Materials and Detonation -- Model Explosives: Shock to Detonation -- Reactive MD Simulations of Explosives -- Electronic Structure-Based Modeling.

Coarse-Grained Descriptions of Shock-Induced Chemistry -- Summary and Outlook -- Acknowledgments -- Appendix -- References -- Chapter 3 Basis Sets in Quantum Chemistry -- Introduction -- The Basis Set Approximation -- Basis Set Desiderata -- Types of Basis Functions -- Slater and Gaussian Type Functions -- Plane-Wave Functions -- Real-Space Functions -- Other Functions -- Structure and Classification of Gaussian Type Basis Sets -- Contracted Basis Functions -- Optimization of Basis Set Parameters -- Basis Set Augmentation -- Diffuse Functions -- Tight Functions -- Fitting Functions -- Nonatom-Centered Basis Sets -- Examples of Basis Sets -- Segmented Contracted Basis Sets -- General Contracted Basis Sets -- Property Basis Sets -- Electric Properties -- Magnetic Properties -- Mixed Properties -- Relativistic Basis Sets -- Pseudopotentials -- Basis Set Convergence -- Convergence of Electronic Structure Methods with Gaussian Type Basis Sets -- Composite Extrapolation Methods -- Basis Set Incompleteness and Superposition Errors -- Aspects of Choosing A Suitable Basis Set -- Availability of Basis Sets -- Acknowledgment -- References -- Chapter 4 The Quantum Chemistry of Open-Shell Species -- Introduction and Overview -- Quantum Chemistry Methods for Open- and Closed-Shell Species -- Some Aspects of Electronic Structure of Open-Shell Species -- Spin Contamination of Approximate Open-Shell Wave Functions -- Jahn-Teller Effect -- Vibronic Interactions and Pseudo-Jahn-Teller Effect -- High-Spin Open-Shell States -- Open-Shell States with Multiconfigurational Character -- EOM-IP and EOM-EA Methods for Open-Shell Systems -- Examples -- Diradicals, Triradicals, and Beyond -- Excited States of Open-Shell Species -- Metastable Radicals -- Bonding in Open-Shell Species -- Dyson Orbitals -- Density-Based Wave Function Analysis.

Insight into Bonding from Physical Observables -- Properties and Spectroscopy -- Vibrational Spectroscopy -- Electronic and Photoelectron Spectroscopy -- Electronic Transitions -- Outlook -- Acknowledgments -- Appendix: List of Acronyms -- References -- Chapter 5 Machine Learning, Quantum Chemistry, and Chemical Space -- Introduction -- Paradigm -- Kernel Ridge Regression -- Representation -- Data -- Kernel -- Electrons -- Machine Learning -- Atoms in Molecules -- Crystals -- Conclusions and Outlook -- Acknowledgments -- References -- Chapter 6 The Master Equation Approach to Problems in Chemical and Biological Physics -- Introduction -- The General Form of A Master Equation and its Solution -- Microscopic Reversibility, Detailed Balance, and Their Consequences -- The Kinetic Monte Carlo (KMC) Method -- Quantum Master Equations -- The Reduced Density Matrix as a Description of a Molecule Interacting with Its Surroundings -- Diagonal and Off-Diagonal Elements of the Density Matrix and Significance of Dephasing -- Relaxation -- Kinetic Monte Carlo for Quantum Master Equations -- Physical Significance of The Quantum Kinetic Monte Carlo Scheme -- Concluding Remarks -- Acknowledgments -- References -- Chapter 7 Continuous Symmetry Measures: A New Tool in Quantum Chemistry -- Introduction -- Symmetry as a Fundamental Concept in Quantum Chemistry -- Symmetry, Pseudosymmetry, and Quasisymmetry -- Continuous Symmetry Measures -- General Definition of CSMs -- CSMs in Molecular Quantum Chemistry -- CSM for the Nuclear Framework -- CSMs for Matrices and Operators -- CSM for Functions: Electron Density, Wave Functions, and Molecular Orbitals -- CSMs for Irreducible Representations of a Group -- Pseudosymmetry Analysis of Molecular Orbitals -- Applications -- The Nature of the Chemical Bond from the Point of View of CSMs.

CSM Analysis of the Electronic Structure of Conjugated Hydrocarbons and Related Compounds -- Pseudosymmetry Analysis of the d-Block Molecular Orbitals of "Octahedral" ML6 Transition Metal Compounds -- Symmetry, Pseudosymmetry and Walsh Diagrams for ML4 Compounds along the Planarization Path -- Conclusions -- Acknowledgment -- References -- Index -- Supplemental Images -- EULA.