Molecular Modelling for Beginners
Published on 8. August 2003
Book
Hardback
428 pages
978-0-470-84309-3 (ISBN)
Description
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.
Reviews / Votes
"...fun to read and is a very nice reference...a recommended read..." (Molecular Crystals and Liquid Crystals, Volume 442, 2005)More details
Edition
1. Aufl.
Language
English
Place of publication
Chichester
United Kingdom
Publishing group
John Wiley and Sons Ltd
Target group
Professional and scholarly
Illustrations
Illustrations
Dimensions
Height: 25.3 cm
Width: 17.5 cm
Thickness: 25 mm
Weight
878 gr
ISBN-13
978-0-470-84309-3 (9780470843093)
Schweitzer Classification
Other editions
New editions
Alan Hinchliffe
Molecular Modelling for Beginners
Book
10/2008
2nd Edition
Wiley
€209.50
Shipment within 10-20 days
Additional editions
Content
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.