Molecular Modeling of Inorganic Compounds

The updated Third Edition of the classic text in inorganic molecular modeling has now been published by Wiley-VCH. Molecular Modeling of Inorganic Compounds 3^rd Edition includes newly developed software and a unique section of comparative examples between density functional theory (DFT) and molecular mechanics calculations.

Molecular modeling is a hot topic. With more complex molecules coming into the range of contemporary computational power, it is becoming an easier and more attractive option to model molecules and reactions and design molecular properties on computers, prior to costly synthesis in the lab. There are strong commercial interests in pursuing molecular modeling, especially in pharmaceuticals.

Unique to computational chemistry literature, this Third Edition of Molecular Modeling of Inorganic Compounds expands on DFT aspects, and offers unique comparative example cases of molecular mechanics calculations, where the advantages, strengths and drawbacks of DFT and molecular mechanics (MM) calculations are presented and evaluated.

The tutorial with interactive exercises has been completely updated and uses new, state-of-the-art software. With the text comes a full version of the software on CD.

"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-Nürnberg.

Molecular Modeling of Inorganic Compounds 3^rd Edition is of interest to inorganic chemists, structural chemists, chemists working on organometallics, theoretical chemists, and to chemists working in the pharmaceutical industry.

CONTENTS
INTRODUCTION - Molecular Modeling; Historical Background

PART I: THEORY
Molecular Modeling 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

APPENDICES

+ CD with full software version and tutorial supplements