Molecular modeling

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Table of contents :
Cover……Page 1
Molecular Modeling of Inorganic Compounds……Page 2
Related Titles from VCH……Page 3
Copyright……Page 5
Preface……Page 6
Contents……Page 8
1 Introduction……Page 12
Part I: Theory……Page 19
2 Parameterization, Approximations and Limitations……Page 20
3 Computation……Page 50
4 The Multiple Minima Problem……Page 58
5 Conclusions……Page 63
Part II: Applications……Page 68
6 Structural Aspects……Page 69
7 Stereoselectivities……Page 76
8 Metal Ion Selectivity……Page 89
9 Spectroscopy……Page 100
10 Electron Transfer……Page 117
11 Electronic Effects……Page 123
12 Bioinorganic Chemistry……Page 132
13 Organometallics……Page 140
14 Compounds with s, p and f Block Elements……Page 150
Part III: The Practice of Molecular Mechanics……Page 164
15 Developing a Force Field……Page 165
16 Carrying Out the Calculations……Page 177
17 Interpreting and Using the Results……Page 182
Appendices……Page 187
Subject Index……Page 194
Fundamental Constants, Units and Conversion Factors……Page 199
Software and Force Fields……Page 201
Back Cover……Page 205