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ISBN: 0471333689
题名: Computational Chemistry: A Practical Guide for Applying Techniques to Real
作者: David C. Young
出版社: John Wiley & Sons, Inc.
页数:
价格: USD : 94.95
当前票数: 51
预版日期: 2004-2-1 0:00:00
文摘: Frontmatter and Index (p i-xxiv) David C. Young Summary | Full Text: PDF (Size: 174K) Chapter 1: Introduction (p 1-4) David C. Young Summary | Full Text: PDF (Size: 54K) Part I: Basic Topics Chapter 2: Fundamental Principles (p 5-18) David C. Young Summary | Full Text: PDF (Size: 149K) Chapter 3: Ab Initio Methods (p 19-31) David C. Young Summary | Full Text: PDF (Size: 126K) Chapter 4: Semiempirical Methods (p 32-41) David C. Young Summary | Full Text: PDF (Size: 80K) Chapter 5: Density Functional Theory (p 42-48) David C. Young Summary | Full Text: PDF (Size: 68K) Chapter 6: Molecular Mechanics (p 49-59) David C. Young Summary | Full Text: PDF (Size: 100K) Chapter 7: Molecular Dynamics and Monte Carlo Simulations (p 60-66) David C. Young Summary | Full Text: PDF (Size: 66K) Chapter 8: Predicting Molecular Geometry (p 67-72) David C. Young Summary | Full Text: PDF (Size: 74K) Chapter 9: Constructing a Z-Matrix (p 73-77) David C. Young Summary | Full Text: PDF (Size: 104K) Chapter 10: Using Existing Basis Sets (p 78-91) David C. Young Summary | Full Text: PDF (Size: 130K) Chapter 11: Molecular Vibrations (p 92-98) David C. Young Summary | Full Text: PDF (Size: 69K) Chapter 12: Population Analysis (p 99-106) David C. Young Summary | Full Text: PDF (Size: 86K) Chapter 13: Other Chemical Properties (p 107-124) David C. Young Summary | Full Text: PDF (Size: 220K) Chapter 14: The Importance of Symmetry (p 125-127) David C. Young Summary | Full Text: PDF (Size: 92K) Chapter 15: Efficient Use of Computer Resources (p 128-134) David C. Young Summary | Full Text: PDF (Size: 76K) Chapter 16: How to Conduct a Computational Research Project (p 135-143) David C. Young Summary | Full Text: PDF (Size: 73K) Part II: Advanced Topics Chapter 17: Finding Transition Structures (p 145-158) David C. Young Summary | Full Text: PDF (Size: 126K) Chapter 18: Reaction Coordinates (p 159-163) David C. Young Summary | Full Text: PDF (Size: 62K) Chapter 19: Reaction Rates (p 164-172) David C. Young Summary | Full Text: PDF (Size: 86K) Chapter 20: Potential Energy Surfaces (p 173-178) David C. Young Summary | Full Text: PDF (Size: 76K) Chapter 21: Conformation Searching (p 179-192) David C. Young Summary | Full Text: PDF (Size: 107K) Chapter 22: Fixing Self-Consistent Field Convergence Problems (p 193-197) David C. Young Summary | Full Text: PDF (Size: 61K) Chapter 23: QM/MM (p 198-205) David C. Young Summary | Full Text: PDF (Size: 90K) Chapter 24: Solvation (p 206-215) David C. Young Summary | Full Text: PDF (Size: 88K) Chapter 25: Electronic Excited States (p 216-222) David C. Young Summary | Full Text: PDF (Size: 63K) Chapter 26: Size-Consistency (p 223-226) David C. Young Summary | Full Text: PDF (Size: 59K) Chapter 27: Spin Contamination (p 227-230) David C. Young Summary | Full Text: PDF (Size: 63K) Chapter 28: Basis Set Customization (p 231-238) David C. Young Summary | Full Text: PDF (Size: 100K) Chapter 29: Force Field Customization (p 239-242) David C. Young Summary | Full Text: PDF (Size: 54K) Chapter 30: Structure-Property Relationships (p 243-251) David C. Young Summary | Full Text: PDF (Size: 74K) Chapter 31: Computing NMR Chemical Shifts (p 252-255) David C. Young Summary | Full Text: PDF (Size: 61K) Chapter 32: Nonlinear Optical Properties (p 256-260) David C. Young Summary | Full Text: PDF (Size: 78K) Chapter 33: Relativistic Effects (p 261-265) David C. Young Summary | Full Text: PDF (Size: 61K) Chapter 34: Band Structures (p 266-272) David C. Young Summary | Full Text: PDF (Size: 289K) Chapter 35: Mesoscale Methods (p 273-276) David C. Young Summary | Full Text: PDF (Size: 55K) Chapter 36: Synthesis Route Prediction (p 277-280) David C. Young Summary | Full Text: PDF (Size: 55K) Part III: Applications Chapter 37: The Computational Chemist`s View of the Periodic Table (p 281-295) David C. Young Summary | Full Text: PDF (Size: 108K) Chapter 38: Biomolecules (p 296-301) David C. Young Summary | Full Text: PDF (Size: 61K) Chapter 39: Simulating Liquids (p 302-306) David C. Young Summary | Full Text: PDF (Size: 121K) Chapter 40: Polymers (p 307-317) David C. Young Summary | Full Text: PDF (Size: 86K) Chapter 41: Solids and Surfaces (p 318-321) David C. Young Summary | Full Text: PDF (Size: 55K) Appendix A: Software Packages (p 322-359) David C. Young Summary | Full Text: PDF (Size: 191K) Glossary (p 360-370) David C. Young Summary | Full Text: PDF (Size: 86K)
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