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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.
List of contents
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.
