Details

Autor(en) / Beteiligte

• Leszczynski, Jerzy,

Titel

Computational materials science [electronic resource]

Auflage

1st ed

Link zum Volltext

• Elsevier Books AutoHoldings

Beschreibungen/Notizen

• Description based upon print version of record.
• Cover; Preface; TABLE OF CONTENTS; Chapter 1. Chaos and Chemistry: Simple Models to Understand Chaos in Chemistry; 1. Introduction; 2. Verhulst's Logistic Model of Populations (1844); 3. Belousov (1950) and Belousov-Zhabotinski Oscillatory Reaction (1963); 4. Dissipative Structures (1950s), Brusselator (1967) and Oregonator (1972); 5. Lorenz's Atmospheric Model (1963); 6. Bifurcations in Verhulst's Logistic Model (1974); 7. Period Doublings in Numerical Solutions of Verhulst's Logistic Model (1976); 8. Chemistry and Deterministic Chaos; 9. Perspectives and Conclusions
• Appendix A: Solutions of the Brusselator ModelAppendix B: Stability Analysis of the Logistic Model; Appendix C: Transformation of Verhulst's Analytical Equation into May's Numerical Equation; Appendix D: Mathematical Analysis of May's Numerical Model; Chapter 2. Reaction Network Analysis. The Kinetics and Mechanism of Water-Gas-Shift Reaction on Cu(ll1); 1. Introduction; 2. Notation and Definitions; 3. Reaction Routes; 4. Quasi-Steady State Conditions and Reaction Routes; 5. Reaction Networks; 6. Electrical and Reaction Networks; 7. Reduction and Simplification of Reaction Networks
• 8. Application to WGSR9. Discussion and Concluding Remarks; Chapter 3. Clusters, the Intermediate State of Matter; 1. Introduction; 2. Theoretical Tools for the Study of the Nature of Weakly Bound Aggregates; 3. Properties of Charged Clusters; 4. The Nature of Interactions in Weakly Bound Clusters; 5 . Unusual Properties of Weakly Bound Clusters; 6. Conclusions; Chapter 4. Computer Simulation of Fullerenes and Fullerites; 1. Introduction; 2. Non-Carbon and Layered Fullerenes. Fullerene-Like Clusters; 3. Fullerene Formation Mechanism; 4. Fullerene Molecules with Defects
• 5. Solid Fullerene - Fullerite6. Superconductivity in Alkaline Metal Doped Fullerite; 7. Electrical Conductivity of the Fullerene Molecules; 8. Concluding Remarks; Chapter 5. Theoretical Approaches to the Design of Functional Nanomaterials; 1. Introduction; 2. Theoretical Methods; 3. Types of Intermolecular Interactions; 4. Applications; 5. Conclusions; Chapter 6. Methods and Implementation of Robust, High-Precision Gaussian Basis DFT Calculations for Periodic Systems: The GTOFF Code; 1. Approach; 2. Applications; 3. Betterments and Enhancements; 4. ACKNOWLEDGMENTS
• Appendix A - Products of Hermite GTOsAppendix B - Lattice Sums of Coulomb Integrals for 2D Periodicity; Chapter 7. Many-Body Luminescence from Highly Excited Quantum-Confined Structures; 1. Introduction; 2. Spectroscopy of Many-Body Processes; 3. Luttinger Liquid Theory of Luminescence from Highly Excited Nanorings; 4. Fine Structure of the Emission Spectrum; 5. Concluding Remarks; Chapter 8. Spin-Polarised Surfaces: Current State of Density Functional Theory Investigations; 1. Introduction; 2. Iron, Cobalt, Nickel; 3. Thin Film Magnetism; 4. Magnetic Alloy Surfaces; 5. Concluding Remarks
• Chapter 9. Simulating the Structure and Reactivity of Oxide Surfaces from First Principles
• Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained
• English