Molecular Modeling of Inorganic Compounds, Third Edition

✍ Scribed by Prof. Dr. Peter Comba, Prof. Dr. Trevor W. Hambley, Dr. Bodo Martin(auth.)

• Year: 2009
• Tongue: English
• Leaves: 327
• Category: Library

✦ Synopsis

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.Content:
Chapter 1 Introduction (pages 3–7):
Chapter 2 Molecular Modeling Methods in Brief (pages 9–18):
Chapter 3 Parameterization, Approximations and Limitations of Molecular Mechanics (pages 19–59):
Chapter 4 Computation (pages 61–68):
Chapter 5 The Multiple Minima Problem (pages 69–73):
Chapter 6 Conclusions (pages 75–76):
Chapter 7 Structural Aspects (pages 79–88):
Chapter 8 Stereoselectivities (pages 89–109):
Chapter 9 Metal Ion Selectivity (pages 111–126):
Chapter 10 Spectroscopy (pages 127–148):
Chapter 11 Electron Transfer (pages 149–157):
Chapter 12 Electronic Effects (pages 159–170):
Chapter 13 Bioinorganic Chemistry (pages 171–181):
Chapter 14 Organometallics (pages 183–193):
Chapter 15 Compounds with s?, p?, and f?Block Elements (pages 195–201):
Chapter 16 The Model, the Rules, and the Pitfalls (pages 205–213):
Chapter 17 Tutorial (pages 215–292):