Molecular modeling is a rapidly evolving field of chemistry and materials science which examines molecular phenomenon such as bond breaking, electron spin, and zero-point energy. These are intrinsically quantum mechanical and therefore have to be treated by the laws of quantum mechanics. A great deal of useful molecular modeling can be done using classical mechanics and it is these models that Molecular Modeling for Beginners is concerned with.
Molecular modeling is a rapidly evolving field of chemistry and materials science which examines molecular phenomenon such as bond breaking, electron spin, and zero-point energy. These are intrinsically quantum mechanical and therefore have to be treated by the laws of quantum mechanics. A great deal of useful molecular modeling can be done using classical mechanics and it is these models that Molecular Modeling for Beginners is concerned with.
A. Hinchliffe, Reader in Chemistry, UMIST (University of Manchester Institute of Science and Technology), Manchester, United Kingdom
Inhaltsangabe
From the contents: 1 Introduction - 2 Electric Charges and Their Properties - 3 The Forces Between Molecules - 4 Balls on Springs - 5 Molecular Mechanics - 6 The Molecular Potential Energy Surface - 7 A Molecular Mechanics Calculation - 8 Quick Guide to Statistical Thermodynamics - 9 Molecular Dynamics - 10 Monte Carlo - 11 Introduction to Quantum Modelling - 12 Quantum Gases - 13 One-Electron Atoms - 14 The Orbital Model - 15 Simple Molecules - 16 The HF-LCAO Model - 17 HF-LCAO Examples - 18 Semi-empirical Models - 19 Electron Correlation - 20 Density Functional Theory and the Kohn-Sham - 21 Miscellany - Appendix: A Mathematical Aide-Mémoire - References - Index
Preface to the Second Edition. Preface to the First Edition. Chapter 1: Electric charges and their properties. Chapter 2: The Forces between Molecules. Chapter 3: Balls on Springs. Chapter 4: Molecular Mechanics. Chapter 5: The Molecular Potential Energy Surface. Chapter 6: Molecular Mechanics Examples. Chapter 7: Sharing out the energy. Chapter 8: Introduction to Statistical Thermodynamics. Chapter 9: Monte Carlo Simulations. Chapter 10: Molecular Dynamics. Chapter 11: Introduction to quantum modeling. Chapter 12: Quantum Gases. Chapter 13: One-electron atoms. Chapter 14: The orbital model. Chapter 15: Simple molecules. Chapter 16: The HF-LCAO model. Chapter17: HF-LCAO examples. Chapter 18: Semiempirical models. Chapter 19: Electron Correlation. Chapter 20: Density functional theory and the Kohn-Sham LCAO equations. Chapter 21: Accurate thermodynamic properties; the Gn models. Chapter 22: Transition states. Chapter 23: Dealing with the Solvent. Chapter 24: Hybrid Models; the QM/MM Approach. References. Appendix A. A Mathematical Aide-Memoire. Appendix B. Glossary. Appendix C. List of Symbols. Index.
From the contents: 1 Introduction - 2 Electric Charges and Their Properties - 3 The Forces Between Molecules - 4 Balls on Springs - 5 Molecular Mechanics - 6 The Molecular Potential Energy Surface - 7 A Molecular Mechanics Calculation - 8 Quick Guide to Statistical Thermodynamics - 9 Molecular Dynamics - 10 Monte Carlo - 11 Introduction to Quantum Modelling - 12 Quantum Gases - 13 One-Electron Atoms - 14 The Orbital Model - 15 Simple Molecules - 16 The HF-LCAO Model - 17 HF-LCAO Examples - 18 Semi-empirical Models - 19 Electron Correlation - 20 Density Functional Theory and the Kohn-Sham - 21 Miscellany - Appendix: A Mathematical Aide-Mémoire - References - Index
Preface to the Second Edition. Preface to the First Edition. Chapter 1: Electric charges and their properties. Chapter 2: The Forces between Molecules. Chapter 3: Balls on Springs. Chapter 4: Molecular Mechanics. Chapter 5: The Molecular Potential Energy Surface. Chapter 6: Molecular Mechanics Examples. Chapter 7: Sharing out the energy. Chapter 8: Introduction to Statistical Thermodynamics. Chapter 9: Monte Carlo Simulations. Chapter 10: Molecular Dynamics. Chapter 11: Introduction to quantum modeling. Chapter 12: Quantum Gases. Chapter 13: One-electron atoms. Chapter 14: The orbital model. Chapter 15: Simple molecules. Chapter 16: The HF-LCAO model. Chapter17: HF-LCAO examples. Chapter 18: Semiempirical models. Chapter 19: Electron Correlation. Chapter 20: Density functional theory and the Kohn-Sham LCAO equations. Chapter 21: Accurate thermodynamic properties; the Gn models. Chapter 22: Transition states. Chapter 23: Dealing with the Solvent. Chapter 24: Hybrid Models; the QM/MM Approach. References. Appendix A. A Mathematical Aide-Memoire. Appendix B. Glossary. Appendix C. List of Symbols. Index.
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