UID:
almafu_9959328328402883
Umfang:
1 online resource (346 pages)
Ausgabe:
3rd ed. / Peter Comba, Trevor W. Hambley and Bodo Martin.
ISBN:
9783527628124
,
3527628126
,
9783527628131
,
3527628134
Inhalt:
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.
Anmerkung:
Molecular Modeling of Inorganic Compounds; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; Part I: Theory; 1 Introduction; 2 Molecular Modeling Methods in Brief; 3 Parameterization, Approximations and Limitations of Molecular Mechanics; 4 Computation; 5 The Multiple Minima Problem; 6 Conclusions; Part II: Applications; 7 Structural Aspects; 8 Stereoselectivities; 9 Metal Ion Selectivity; 10 Spectroscopy; 11 Electron Transfer; 12 Electronic Effects; 13 Bioinorganic Chemistry; 14 Organometallics; 15 Compounds with s-, p-, and f-Block Elements.
,
Part III: Practice of Molecular Mechanics16 The Model, the Rules, and the Pitfalls; 17 Tutorial; Appendix 1 Glossary; Appendix 2 Fundamental Constants, Units, and Conversion Factors; A2.1 Constants; A2.2 Basic SI Units; A2.3 Derived Units and Conversion Factors; A2.4 Energy Units in Molecular Mechanics Calculations; Appendix 3 Software and Force Fields; Appendix 4 Books on Molecular Modeling and Reviews on Inorganic Molecula.
Weitere Ausg.:
Print version: Comba, Peter. Molecular modeling of inorganic compounds. Weinheim : Wiley-VCH ; Chichester : John Wiley [distributor], 2008 ISBN 9783527317998
Weitere Ausg.:
ISBN 3527317996
Sprache:
Englisch
Schlagwort(e):
Electronic books.
;
Electronic books.
;
Electronic books.
DOI:
10.1002/9783527628124
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527628124
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527628124
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527628124
