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Reviews in Computational Chemistry.
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Somerset :
John Wiley & Sons, Incorporated,
2017.
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| Colección: | Reviews in Computational Chemistry Ser.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- 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 StructuresStability 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 FailurePlastic 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 ModelingCoarse-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 SetsExamples 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.