Hinchliffe, Alan
Molecular Modelling for Beginners
  2. Edition - October 2008
162.- Euro
2008. 428 Pages, Hardcover
- Practical Approach Book -
ISBN-10: 0-470-51313-6
ISBN-13: 978-0-470-51313-2 - John Wiley & Sons
Sample Chapter
Short description
Updated to appeal to today's student, Molecular Modeling for Beginners, Second Edition provides a concise, basic introduction to this evolving and developing field. This carefully structured textbook includes many real chemical applications combined with worked problems and solutions in each chapter. With an entire chapter devoted to QSAR and discovery chemistry, the text successfully combines the essential theory with relevant applications and examples designed to facilitate comprehension amongst chemistry, pharmacy, biochemistry, chemical engineering and materials science students as well as researchers and professionals. Updated to appeal to today?s student, Molecular Modeling for Beginners, Second Edition provides a concise, basic introduction to this evolving and developing field. This carefully structured textbook includes many real chemical applications combined with worked problems and solutions in each chapter. With an entire chapter devoted to QSAR and discovery chemistry, the text successfully combines the essential theory with relevant applications and examples designed to facilitate comprehension amongst chemistry, pharmacy, biochemistry, chemical engineering and materials science students as well as researchers and professionals.
From the contents
Preface to the Second Edition.
Preface to the First Edition.
Chapter 1: Electric charges and their properties.
Chapter 2: The Forces between Molecules.
Chapter 3: Balls on Springs.
Chapter 4: Molecular Mechanics.
Chapter 5: The Molecular Potential Energy Surface.
Chapter 6: Molecular Mechanics Examples.
Chapter 7: Sharing out the energy.
Chapter 8: Introduction to Statistical Thermodynamics.
Chapter 9: Monte Carlo Simulations.
Chapter 10: Molecular Dynamics.
Chapter 11: Introduction to quantum modeling.
Chapter 12: Quantum Gases.
Chapter 13: One-electron atoms.
Chapter 14: The orbital model.
Chapter 15: Simple molecules.
Chapter 16: The HF-LCAO model.
Chapter17: HF-LCAO examples.
Chapter 18: Semiempirical models.
Chapter 19: Electron Correlation.
Chapter 20: Density functional theory and the Kohn-Sham LCAO equations.
Chapter 21: Accurate thermodynamic properties; the Gn models.
Chapter 22: Transition states.
Chapter 23: Dealing with the Solvent.
Chapter 24: Hybrid Models; the QM/MM Approach.
References.
Appendix A. A Mathematical Aide-Memoire.
Appendix B. Glossary.
Appendix C. List of Symbols.
Index.
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