Computational chemistry
Subtitle: a practical guide for applying techniques to real world problems
By: David C. Young
Publisher: Wiley
Published: 2001
Place of publication: New York
Language: eng
Format: [electronic resource] :
Number of pages: 381
ISBN-13: 9780471458432; 9780471220657
Subjects: Instrumentation; Theoretical Models; Methods; SCIENCE; Mathematical Computing; Computer simulation; Data processing; Mathematics; Chemistry; Clinical
Description: 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 c.
Notes: Includes index.

Description based on print version record.
Table of contents: title: PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 3. Ab initio Methods; 4. Semiempirical Methods; 5. Density Functional Theory; 6. Molecular Mechanics; 7. Molecular Dynamics and Monte Carlo Simulations; 8. Predicting Molecular Geometry; 9. Constructing a Z-Matrix; 10. Using Existing Basis Sets; 11. Molecular Vibrations; 12. Population Analysis; 13. Other Chemical Properties; 14. The Importance of Symmetry