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nobuy
CLCO6
LanguageENG
PublishYear2008
publishCompany Wiley
EISBN 9780470721544
PISBN 9780470513132
edition 1
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  • Contents
Molecular Modeling for Beginners, Second Editionis a concise, basic introduction to modelling and computational chemistry including relevant introductory material to ensure greater accessibility to the subject. Carefully structured and including many real chemical examples, the text begins by introducing fundamental theories of classical mechanics and classical electrostatics focusing in particular on MM, MC and MD. These basic theories are then applied to modelling, concentrating on developing models from classical mechanics. Quantum Chemistry is referred to briefly in the final chapter.  With an entire chapter devoted to QSAR and discovery chemistry, the text successfully combines the essential theory with relevant applications and examples designed to encourage student understanding.  The Second Edition  has been revised with changes in emphasis and presentation to appeal to the modern student . The elementary material on atoms and simple diatomic molecules has been removed as the author feels that it is thoroughly addressed in text such as Atkins Physical Chemistry. Sections on Monte Carlo and Molecular Dynamics will be completely rewritten and expanded and new material will be added to chapters on sharing out the energy, Empirical models and Dealing with the solvent. The text continues to take a hands Hands-on approach using state of the art software packages G03/W and/or Hyperchem, For example, Gaussian .gjf files and sample outputs.  To reflect the modern students aversion to excessive maths and desire to see practical applications of what they are studying a website will be introduced.

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