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.
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Autorenporträt
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.
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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