Alan Hinchliffe

Molecular Modelling for Beginners (eBook, ePUB)

• Format: ePub

Produktbeschreibung

A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. * Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions * Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. * Revised with changes in emphasis and presentation to appeal to the modern student.

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Produktdetails

• Verlag: Wiley
• Seitenzahl: 428
• Erscheinungstermin: 17. August 2011
• Englisch
• ISBN-13: 9781119964810
• Artikelnr.: 38263576

Autorenporträt

Alan Hinchliffe, Department of Chemistry, UMIST, Manchester, UK.

Inhaltsangabe

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.