Modeling of Molecular Properties

Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.

Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his diploma in chemistry from ETH and his PhD in 1981 from the University of Neuchatel, Switzerland. After postdoctoral positions at the Australian National University (ANU) 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, thermodynamics, magnetochemistry, kinetics and mechanisms, synthesis and catalysis.