Computational Chemistry
A Practical Guide for Applying Techniques to Real World Problems
1. Auflage April 2001
XXVI, 382 Seiten, Hardcover
Handbuch/Nachschlagewerk
Kurzbeschreibung
Wie wendet man Methoden der Computational Chemistry korrekt auf chemische Alltagsprobleme an? Dieser Band erläutert diese Thematik einprägsam, verständlich und leicht nachvollziehbar. Fortgeschrittene Algorithmen werden mit einem Minimum an mathematischem Formalismus erklärt, unterschiedliche Näherungsansätze in praxistauglicher Form miteinander verglichen. Ein Buch für den Praktiker, der sich schnell einen Überblick verschaffen will, welche Methoden für welches Problem angemessen sind.
A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry.
* Focuses on when and how to apply different computational techniques.
* Addresses computational chemistry connections to biochemical systems and polymers.
* Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.
* Describes how the choice of methods of software affects requirements for computer memory and processing time.
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.
"...offers a research guide rather than a primary text...students might find some of the material useful...explains to chemists how to use computational techniques to address real-world research problems." (SciTech Book News, Vol. 25, No. 4, December 2001)
"If you're looking for an aggregation of what's out there, and a starting point for further reading or research, then this book does a pretty good job." (Chemweb - Alchemist, 11 February 2002)
