Molecular Modelling for beginners, Second Edition is a concise, basic introduction to modelling and computational chemistry including relevant introductory material to ensure greater accessibility to the subject.
* Partially updated from the first edition, chapter dealing with Monte Carlo and molecular dynamics, the Gn models, transition states and solvent models have been completely rewritten. A new chapter entitled 'Sharing out the energy' has been added to give a deeper understanding of the many statistical concepts discussed. All the illustrative examples contained in the text have been reworked using state of the art software. The associated 3website contains a number of relevant problem sets, together with suggested solutions.
* The Appendix ('A Mathematical aide-memoire') gives relevant mathematical detail and can be used stand-alone.
Carefully structured and including many real chemical examples:
* The text begins by introducing the relevant fundamental theories of classical mechanics and classical electrostatics.
* These basic theories are then applied to modelling, concentrating on developing models from classical mechanics an focusing in particular on molecular mechanics.
* Attention then turns to statistical concepts, with a discussion of the basic methods of statistical thermodynamics.
* Monte Carlo and molecular dynamics are then treated in some depth.
* We then turn to quantum models, from simple quantum gases through fashionable density functional theory.
* With an entire chapter devoted to QSAR and discovery chemistry, the text successfully combines the essential theory with relevant applications and examples designed to encourage student understanding.
* The text ends with a discussion of transition states and hybrid models.
This text will appeal to student taking undergraduate courses in chemistry, pharmacy, biochemistry, chemical engineering and materials science. It may also prove useful to students and researcher sin departments of biology, physics and maths who are required to study molecular modelling as part of their course and professionals who need a basic introduction to this increasingly important subject.
Rezensionen / Stimmen
"This book has been written as an introduction to molecular modeling and is particularly useful to students new to the field. It is particularly good as a reference material as it explains many commonly used terms and equations in a clear and concise manner." (Chromatographia, January 2010)
"A useful and comprehensive introduction to the field of molecular modeling for those who wish to understand the theory behind many of the methods in use today." (Reviews, May 2009)
Auflage
Sprache
Verlagsort
Zielgruppe
Produkt-Hinweis
Maße
Höhe: 253 mm
Breite: 177 mm
Dicke: 29 mm
Gewicht
ISBN-13
978-0-470-51313-2 (9780470513132)
Schweitzer Klassifikation
Alan Hinchliffe, Department of Chemistry, UMIST, Manchester, UK.
Autor*in
Reader in Chemistry, UMIST (University of Manchester Institute of Science and Technology), Manchester M60 1QD, United Ki
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.
