Molecular Modelling for Beginners

Author： Alan Hinchliffe  

Publisher： John Wiley & Sons Inc‎

Publication year： 2005

E-ISBN: 9780470030059

P-ISBN(Paperback): 9780470843109

P-ISBN(Hardback):  9780470843093

Subject： O561.1 molecular structure

Language： ENG

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Description

Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject.

  • Provides a comprehensive introduction to this evolving and developing field
  • Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry.
  • Includes many real chemical applications combined with worked problems and solutions provided in each chapter
  • Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.

Chapter

Contents

pp.：  1 – 7

Preface

pp.：  7 – 15

List of Symbols

pp.：  15 – 19

1 Introduction

pp.：  19 – 21

2 Electric Charges and Their Properties

pp.：  21 – 33

3 The Forces Between Molecules

pp.：  33 – 55

4 Balls on Springs

pp.：  55 – 71

5 Molecular Mechanics

pp.：  71 – 83

6 The Molecular Potential Energy Surface

pp.：  83 – 99

7 A Molecular Mechanics Calculation

pp.：  99 – 121

8 Quick Guide to Statistical Thermodynamics

pp.：  121 – 133

9 Molecular Dynamics

pp.：  133 – 143

10 Monte Carlo

pp.：  143 – 163

11 Introduction to Quantum Modelling

pp.：  163 – 171

12 Quantum Gases

pp.：  171 – 191

13 One-Electron Atoms

pp.：  191 – 217

14 The Orbital Model

pp.：  217 – 241

15 Simple Molecules

pp.：  241 – 265

16 The HF–LCAO Model

pp.：  265 – 281

17 HF–LCAO Examples

pp.：  281 – 307

18 Semi-empirical Models

pp.：  307 – 339

19 Electron Correlation

pp.：  339 – 357

20 Density Functional Theory and the Kohn–Sham LCAO Equations

pp.：  357 – 367

21 Miscellany

pp.：  367 – 381

Appendix: A Mathematical Aide-Mémoire

pp.：  381 – 399

References

pp.：  399 – 423

Index

pp.：  423 – 427

LastPages

pp.：  427 – 430

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