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Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems(English)

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems(English)

          
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About the Book

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.

Table of Contents:
PREFACE xvii ACKNOWLEDGMENTS xxi SYMBOLS USED IN THIS BOOK xxiii 1. Introduction 1 Part I. BASIC TOPICS 5 2. Fundamental Principles 7 3. Ab initio Methods 19 4. Semiempirical Methods 32 5. Density Functional Theory 42 6. Molecular Mechanics 49 7. Molecular Dynamics and Monte Carlo Simulations 60 8. Predicting Molecular Geometry 67 9. Constructing a Z-Matrix 73 10. Using Existing Basis Sets 78 11. Molecular Vibrations 92 12. Population Analysis 99 13. Other Chemical Properties 107 14. The Importance of Symmetry 125 15. Efficient Use of Computer Resources 128 16. How to Conduct a Computational Research Project 135 Part II. ADVANCED TOPICS 145 17. Finding Transition Structures 147 18. Reaction Coordinates 159 19. Reaction Rates 164 20. Potential Energy Surfaces 173 21. Conformation Searching 179 22. Fixing Self-Consistent Field Convergence Problems 193 23. QM/MM 198 24. Solvation 206 25. Electronic Excited States 216 26. Size Consistency 223 27. Spin Contamination 227 28. Basis Set Customization 231 29. Force Field Customization 239 30. Structure-Property Relationships 243 31. Computing NMR Chemical Shifts 252 32. Nonlinear Optical Properties 256 33. Relativistic Effects 261 34. Band Structures 266 35. Mesoscale Methods 273 36. Synthesis Route Prediction 277 Part III. APPLICATIONS 281 37. The Computational Chemist's View of the Periodic Table 283 38. Biomolecules 296 39. Simulating Liquids 302 40. Polymers 307 41. Solids and Surfaces 318 Appendix. Software Packages 322 GLOSSARY 360 Bibliography 370 INDEX 371


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Product Details
  • ISBN-13: 9780471333685
  • Publisher: John Wiley & Sons Inc
  • Publisher Imprint: Wiley-Interscience
  • Depth: 25
  • Language: English
  • Returnable: N
  • Spine Width: 30 mm
  • Weight: 693 gr
  • ISBN-10: 0471333689
  • Publisher Date: 12 Apr 2001
  • Binding: Hardback
  • Height: 239 mm
  • No of Pages: 408
  • Series Title: English
  • Sub Title: A Practical Guide for Applying Techniques to Real World Problems
  • Width: 165 mm


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