COMPUTATIONAL CHEMISTRY：A PRACTICAL GUIDE FOR APPLYING TECHNIQUES TO REAL WORLD PROBLEMS

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.

DAVID YOUNG, PhD, is a scientist with Cytoclonal Pharmaceutics in Dallas, Texas. Prior to joining the team at Cytoclonal, Dr. Young worked as a super-computer analyst for Nichols Research Corporation and Computer Sciences Corporation, and as an affiliate professor of chemistry at Auburn University.

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.