Molecular Modelling for Beginners / Edition 2

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Molecular Modelling for Beginners is a self contained introduction to modelling and computational chemistry. Assuming only a basic knowledge of physical chemistry, physics and mathematics, relevant introductory material is provided to ensure greater accessibility to this exciting subject. Carefully structured, the text begins by presenting the fundamental theories that are based on classical mechanics, classical electrostatics and statistical thermodynamics. The focus is on Molecular Mechanics, Monte Carlo and Molecular Dynamics. Emphasis is given to discovery chemistry and QSAR, and the text successfully combines essential theory with relevant applications and examples designed to encourage student understanding.

This text will appeal to those students taking undergraduate courses in chemistry, biochemistry and materials science who want to explore the latest techniques of molecular modelling.

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Editorial Reviews

From the Publisher
"This book has been written as an introduction to molecular modeling and is particularly useful to students new to the field. It is particularly good as a reference material as it explains many commonly used terms and equations in a clear and concise manner." (Chromatographia, January 2010)

“A useful and comprehensive introduction to the field of molecular modeling for those who wish to understand the theory behind many of the methods in use today“(Reviews, May 2009)

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Product Details

  • ISBN-13: 9780470513132
  • Publisher: Wiley
  • Publication date: 11/25/2008
  • Edition number: 2
  • Pages: 432
  • Product dimensions: 6.80 (w) x 9.80 (h) x 1.10 (d)

Table of Contents

List of Symbols
1 Introduction 1
2 Electric Charges and Their Properties 13
3 The Forces between Molecules 35
4 Balls on Springs 51
5 Molecular Mechanics 63
6 The Molecular Potential Energy Surface 79
7 A Molecular Mechanics Calculation 101
8 Quick Guide to Statistical Thermodynamics 113
9 Molecular Dynamics 123
10 Monte Carlo 143
11 Introduction to Quantum Modelling 151
12 Quantum Gases 171
13 One-Electron Atoms 197
14 The Orbital Model 221
15 Simple Molecules 245
16 The HF-LCAO Model 261
17 HF-LCAO Examples 287
18 Semi-empirical Models 319
19 Electron Correlation 337
20 Density Functional Theory and the Kohn-Sham LCAO Equations 347
21 Miscellany 361
App A Mathematical Aide-Memoire 379
References 403
Index 407
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