Molecular Modelling for Beginners / Edition 1

Molecular Modelling for Beginners / Edition 1

by Alan Hinchliffe
     
 

ISBN-10: 0470843101

ISBN-13: 9780470843109

Pub. Date: 10/03/2003

Publisher: Wiley

Molecular Modelling for Beginners is a concise, 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

Overview

Molecular Modelling for Beginners is a concise, 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.

  • a basic introduction to this exciting and developing field
  • includes many real-life chemical applications using associated software.
  • up-to-date treatment of the latest chemical modelling techniques

Product Details

ISBN-13:
9780470843109
Publisher:
Wiley
Publication date:
10/03/2003
Edition description:
Older Edition
Pages:
428
Product dimensions:
6.73(w) x 9.69(h) x 0.93(d)

Table of Contents

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-Mémoire.

References.

Index.

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