Molecular Modelling for Beginners
Seiten
2003
John Wiley & Sons Ltd (Verlag)
978-0-470-84309-3 (ISBN)
John Wiley & Sons Ltd (Verlag)
978-0-470-84309-3 (ISBN)
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Molecular modeling is a 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. This book deals with this subject.
Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. * Provides a comprehensive introduction to this evolving and developing field * Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. * Includes many real chemical applications combined with worked problems and solutions provided in each chapter * Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.
Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. * Provides a comprehensive introduction to this evolving and developing field * Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. * Includes many real chemical applications combined with worked problems and solutions provided in each chapter * Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.
Preface.List of Symbols.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 LCAO Equations.21. Miscellany.Appendix: A Mathematical Aide-Memoire.References.Index.
| Erscheint lt. Verlag | 8.8.2003 |
|---|---|
| Zusatzinfo | Illustrations |
| Verlagsort | Chichester |
| Sprache | englisch |
| Maße | 175 x 253 mm |
| Gewicht | 878 g |
| Einbandart | gebunden |
| Themenwelt | Naturwissenschaften ► Chemie ► Physikalische Chemie |
| ISBN-10 | 0-470-84309-8 / 0470843098 |
| ISBN-13 | 978-0-470-84309-3 / 9780470843093 |
| Zustand | Neuware |
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