TY  - BOOK
AU  - Young,David C.
TI  - Computational chemistry: a practical guide for applying techniques to real world problems 
SN  - 0471458430
AV  - QD39.3.M3 Y68 2001eb
U1  - 542/.85 22
PY  - 2001///
CY  - New York
PB  - Wiley
KW  - Chemistry
KW  - Mathematics
KW  - Data processing
KW  - Computer simulation
KW  - methods
KW  - instrumentation
KW  - Mathematical Computing
KW  - Models, Theoretical
KW  - SCIENCE
KW  - Clinical
KW  - bisacsh
KW  - fast
KW  - Electronic books
N1  - Includes index; Includes bibliographical references and index; 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
N2  - 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
UR  - https://eresourcesptsl.ukm.remotexs.co/user/login?url=http://onlinelibrary.wiley.com/book/10.1002/0471220655
ER  -