Computational Chemistry - A Practical Guide for Applying Techniques to Real World Problems

Inhaltsverzeichnis Preface.Acknowledgments.Symbols Used in This Book.Introduction.BASIC TOPICS.Fundamental Principles.Ab initio Methods.Semiempirical Methods.Density Functional Theory.Molecular Mechanics.Molecular Dynamics and Monte Carlo Simulations.Predicting Molecular Geometry.Constructing a Z-Matrix.Using Existing Basis Sets.Molecular Vibrations.Population Analysis.Other Chemical Properties.The Importance of Symmetry.Efficient Use of Computer Resources.How to Conduct a Computational Research Project.ADVANCED TOPICS.Finding Transition Structures.Reaction Coordinates.Reaction Rates.Potential Energy Surfaces.Conformation Searching.Fixing Self-Consistent Field Convergence Problems.QM/MM.Solvation.Electronic Excited States.Size Consistency.Spin Contamination.Basis Set Customization.Force Field Customization.Structure--Property Relationships.Computing NMR Chemical Shifts.Nonlinear Optical Properties.Relativistic Effects.Band Structures.Mesoscale Methods.Synthesis Route Prediction.APPLICATIONS.The Computational Chemist's View of the Periodic Table.Biomolecules.Simulating Liquids.Polymers.Solids and Surfaces.Appendix: Software Packages.Appendix 1: Integrated Packages.Appendix 2: Ab initio and DFT Software.Appendix 3: Semiempirical Software.Appendix 4: Molecular Mechanics/Molecular Dynamics/Monte Carlo Software.Appendix 5: Graphics Packages.Apendix 6: Special-purpose Programs.Glossary.Bibliography.Index.

Product details

• Authors: David Young, David C. Young, YOUNG DAVID C, Young David C.
• Publisher: Wiley, John and Sons Ltd
• Languages: English
• Product format: Paperback / Softback
• Released: 23.07.2012
• EAN: 9780470880081
• ISBN: 978-0-470-88008-1
• No. of pages: 408
• Subjects: Natural sciences, medicine, IT, technology > Chemistry; SCIENCE / Chemistry / Physical & Theoretical, SCIENCE / Chemistry / Clinical, chemistry