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.
Rezensionen / Stimmen
"...fun to read and is a very nice reference...a recommended read..." (Molecular Crystals and Liquid Crystals, Volume 442, 2005) "...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)
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Zielgruppe
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Maße
Höhe: 24.5 cm
Breite: 17.2 cm
Dicke: 25 mm
Gewicht
ISBN-13
978-0-470-84310-9 (9780470843109)
Schweitzer Klassifikation
A. Hinchliffe, Reader in Chemistry, UMIST (University of Manchester Institute of Science and Technology), Manchester, United Kingdom
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-Memoire.References.Index.
