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Molecular Modeling of Inorganic Compounds, 3rd Edition Offers an Acclaimed Tutorial Accompanied By New Software on CD
(M2 PressWIRE Via Acquire Media NewsEdge) Dublin - Research and Markets (http://www.researchandmarkets.com/research/8ec6bc/molecular_modeling) has announced the addition of John Wiley and Sons Ltd's new report "Molecular Modeling of Inorganic Compounds, 3rd Edition" to their offering.
The book is divided into three sections: an introductory part on the theory, modeling methods, parametrization and computational procedures, followed by coverage of modeling applications. Unique to computational chemistry literature, this third edition offers comparative example cases where the advantages, strengths and drawbacks of density functional theory (DFT) and molecular mechanics (MM) calculations are presented and evaluated. The book also offers an acclaimed tutorial accompanied by new software on CD.
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.
Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.
Reviews of the previous editions:
"The book will be a great help for graduate students in the area, and provide food for thought for the experts." Sarah L. Price, Univ. College, London
"The book brings molecular modeling to the inorganic bench chemist." E. Hoyer, Leipzig
"... the authors make a compelling justification for the success of molecular mechanics and it is encouraging to see just what can be achieved." Robert J. Deeth, University of Warwick
"A particular service to the reader is the inclusion of a tutorial as third part of the book and a CD, [...] which allows the reader own first experiments with forcefield calculations in organometal and complex chemistry." Ralph Puchta, University of Erlangen-Nurnberg
"The authors take special care to highlight possible pitfalls and offer advice on how to avoid them." Zeitschrift fur Kristallographie, Oldenbourg Verlag
Key Topics Covered:
- PART I: Theory
- INTRODUCTION
- MOLECULAR MOEDLING METHODS IN BRIEF
- PARAMETERIZATION, APPROXIMATIONS AND LIMITATIONS OF MOLECULAR MECHANICS
- COMPUTATION
- THE MULTIPLE MINIMA PROBLEM
- CONCLUSIONS
- PART II: Applications
- STRUCTURAL ASPECTS
- STEREOSELECTIVITIES
- METAL ION SELECTIVITY
- SPECTROSCOPY
- ELECTRON TRANSFER
- ELECTRONIC EFFECTS
- BIOINORGANIC CHEMISTRY
- ORGANOMETALLICS
- COMPOUNDS WITH S-, P-, AND F-BLOCK ELEMENTS
- PART III: Practice of Molecular Mechanics
- THE MODEL, THE RULES, AND THE PITFALLS
- TUTORIAL
- APPENDIX 1: Glossary
- APPENDIX 2: Fundamental Constants, Units, and Conversion Factors
- APPENDIX 3: Software and Force Fields
- APPENDIX 4: Books on Molecular Modeling and Reviews on Inorganic Molecular Modeling
Author:
Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchatel, Switzerland. After postdoctoral positions at the Australian National University and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg. He received the Humboldt South Africa Research Award in 2000 and had visiting professorships at the Universities of Leiden, ANU, Pretoria, Brisbane and Osaka. His research includes theory and experiments in transition metal coordination and bioinorganic chemistry ? molecular modeling, spectroscopy, magnetochemistry, thermodynamics, kinetics and mechanisms, synthesis and catalysis.
Trevor Hambley is Full Professor at The University of Sydney, Australia. He received his Ph.D. in 1982 from the University of Adelaide, followed by a postdoctoral stay the Australian National University. He received the Edgeworth David Medal in 1989 and awards for Research Supervision and Teaching in 1997, 1998, and 2008. His research interests are focused on hypoxia and tumour selective agents, Pt anti-cancer drugs, matrix metalloproteinase targeting agents, and drug design and development.
Bodo Martin is a computational chemist with Peter Comba at the University of Heidelberg. He obtained his Ph.D. in organic chemistry in 2004 from the University of Erlangen, Germany in the group of Tim Clark. His research includes the application of quantum chemical methods, semi-empirical method development (polarizabilities, dispersion), molecular mechanics development and computer science.
For more information visit http://www.researchandmarkets.com/research/8ec6bc/molecular_modeling
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