Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems / Edition 1

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Overview

As the field of computational chemistry continues to expand, experimental chemists are expected to know how to utilize techniques that are becoming available at the desktop level through commercial software packages. This book provides a much-needed basic guidance to computational chemistry software and tools available today.
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Editorial Reviews

From the Publisher
"...could be read cover to cover, providing...important insights...could serve as an excellent reference volume...both researchers and students would find it valuable.... I would consider it essential to have on the shelf..." (Journal of the American Chemical Society, Vol. 123, No. 41, 2001)

"...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)

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Product Details

  • ISBN-13: 9780471333685
  • Publisher: Wiley, John & Sons, Incorporated
  • Publication date: 3/7/2001
  • Edition description: New Edition
  • Edition number: 1
  • Pages: 408
  • Product dimensions: 6.48 (w) x 9.39 (h) x 1.18 (d)

Meet the Author

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.
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Table 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.
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