Molecular Modelling for Beginners

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.

Auteur

Alan Hinchliffe is the author of Molecular Modelling for Beginners, published by Wiley.

Texte du rabat
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

Contenu
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 HFLCAO Model.

17 HFLCAO Examples.

18 Semi-empirical Models.

19 Electron Correlation.

20 Density Functional Theory and the KohnSham.

21 Miscellany.

Appendix: A Mathematical *Aide-Mé*moire.

References.

Index.