英文ed《计算化学》computerchemistry - 1

Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems. David C. Young 评价：新颖 2001 Copyright ( 2001 John Wiley & Sons, Inc. ISBNs: 0-471-33368-9 (Hardback); 0-471-22065-5 (Electronic) Part I. BASIC TOPICS 1. Introduction 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 15. Efficient Use of Computer Resources 16. How to Conduct a Computational Research Project Part II. ADVANCED TOPICS 17. Finding Transition Structures 18. Reaction Coordinates 19. Reaction Rates 20. Potential Energy Surfaces 21. Conformation Searching 22. Fixing Self-Consistent Field Convergence Problems 23. QM/MM 24. Solvation 25. Electronic Excited States 26. Size Consistency 27. Spin Contamination 28. Basis Set Customization 29. Force Field Customization 30. Structure±Property Relationships 31. Computing NMR Chemical Shifts 32. Nonlinear Optical Properties 33. Relativistic E¨ects 34. Band Structures 35. Mesoscale Methods 36. Synthesis Route Prediction Part III. APPLICATIONS 37. The Computational Chemist's View of the Periodic Table 38. Biomolecules 39. Simulating Liquids 40. Polymers 41. Solids and Surfaces Appendix. Software Packages