Molecular Modelling for Beginners / Edition 2

Molecular Modelling for Beginners / Edition 2

by Alan Hinchliffe
     
 

ISBN-10: 0470513144

ISBN-13: 9780470513149

Pub. Date: 12/16/2008

Publisher: Wiley

  • A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry.
  • Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages

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Overview

  • A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry.
  • Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions
  • Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs.
  • Revised with changes in emphasis and presentation to appeal to the modern student.

Product Details

ISBN-13:
9780470513149
Publisher:
Wiley
Publication date:
12/16/2008
Edition description:
New Edition
Pages:
428
Product dimensions:
6.50(w) x 9.50(h) x 1.10(d)

Table of Contents

Preface
List of Symbols
1Introduction1
2Electric Charges and Their Properties13
3The Forces between Molecules35
4Balls on Springs51
5Molecular Mechanics63
6The Molecular Potential Energy Surface79
7A Molecular Mechanics Calculation101
8Quick Guide to Statistical Thermodynamics113
9Molecular Dynamics123
10Monte Carlo143
11Introduction to Quantum Modelling151
12Quantum Gases171
13One-Electron Atoms197
14The Orbital Model221
15Simple Molecules245
16The HF-LCAO Model261
17HF-LCAO Examples287
18Semi-empirical Models319
19Electron Correlation337
20Density Functional Theory and the Kohn-Sham LCAO Equations347
21Miscellany361
AppA Mathematical Aide-Memoire379
References403
Index407

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