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

Young, David

Hardcover

ISBN 10: 0471333689 ISBN 13: 9780471333685

Publisher: Wiley-Interscience, 2001

Synopsis

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.

About this title

From the Back Cover

A complete bench-top guide to basic and advanced techniques used to solve real world research problems

Thanks to the proliferation of inexpensive, easy-to-use computational chemistry programs, the average laboratory chemist now has access to powerful tools once reserved solely for highly trained specialists. Computational Chemistry was designed specifically to enable chemists to add computational chemistry techniques to their working arsenal.

This book supplies the expert advice and guidance needed to confidently choose and successfully apply the correct computational chemistry techniques to an array of real world scientific problems. Computational chemist David Young provides clear-cut descriptions and step-by-step instructions for solving technical problems. He explores basic techniques in the field with a focus on their relative strengths and limitations. In addition, Young treats a range of advanced techniques from an easy-to-understand, nonmathematical standpoint, including transition structures, reaction coordinates, reaction rates, convergence problems, QM/MM, solvation, nonlinear optical properties, relativistic effects, mesoscale methods, and more.

Computational Chemistry features:
* Prioritized lists of methods for attacking difficult computational chemistry problems
* Brief critical reviews of most commercially available software packages, assessing each for its overall effectiveness and practical utility
* A review of the material from the perspective of various chemical systems (such as organic molecules, inorganics, biomolecules, polymers, liquids, or solids)

About 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.

Edition details

• Publisher: Wiley-Interscience
• Publication date: 2001
• ISBN 10: 0471333689
• ISBN 13: 9780471333685
• Binding: Hardcover
• Language: English
• Edition number: 1
• Number of pages: 408