Molecular Modelling for Beginners
Published on 6. January 2006
428 pages
978-0-470-03005-9 (ISBN)
Description
Presenting a concise, basic introduction to modelling andcomputational chemistry this text includes relevant introductorymaterial to ensure greater accessibility to the subject.
* Provides a comprehensive introduction to this evolving anddeveloping field
* Focuses on MM, MC, and MD with an entire chapter devoted toQSAR and Discovery Chemistry.
* Includes many real chemical applications combined with workedproblems and solutions provided in each chapter
* Ensures that up-to-date treatment of a variety of chemicalmodeling techniques are introduced.
* Provides a comprehensive introduction to this evolving anddeveloping field
* Focuses on MM, MC, and MD with an entire chapter devoted toQSAR and Discovery Chemistry.
* Includes many real chemical applications combined with workedproblems and solutions provided in each chapter
* Ensures that up-to-date treatment of a variety of chemicalmodeling techniques are introduced.
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Alan Hinchliffe
Molecular Modelling for Beginners
Book
08/2003
Wiley
€155.00
Article exhausted; check for reprint
Alan Hinchliffe
Molecular Modelling for Beginners
Book
08/2003
1st Edition
Wiley
€44.90
Article exhausted; check for reprint
Person
Alan Hinchliffe is the author of Molecular Modelling for Beginners, published by Wiley.
Content
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.
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.
