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- Wiley
More About This Title Molecular Modelling for Beginners
English
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.
English
"…the narrative is unassuming and written as if the author is addressing the reader directly…. Hinchliffe succeeds in giving the reader an appreciation of the incredible complexity involved in making molecular predictions." (E-STREAMS, July 2004)
"This is a well produced, well written book that I have no hesitation in recommending to a beginner in molecular modeling.” (Journal of Medicinal Chemistry, Vol. 47 No. 12)
