简介: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简介: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详细>