Welcome to the home page of the Inorganic Computational Chemistry Group (ICCG) under the direction of Professor Rob Deeth.

Here's where you'll find information on our research programs and the activities of the ICCG, University of Warwick.

The ICCG is dedicated to the development and application of molecular modelling techniques to the study of the structures, properties and reactivities of systems containing Transition Metal centres.

Our flagship project is the development and application of Ligand Field Molecular Mechanics, which is implemented in DommiMOE, an extension of the Molecular Operating Environment from Chemical Computing Group.

Serbian Connection Strengthened

Following RJD's visit to Serbia in 2010, the group welcomed the arrival of Marina Cendic on January 9^th. Marina is currently a PhD student with Professor Zoran Matovic, University of Kragojevac and will spend 8 weeks learning the ropes. She was last seen glued to her machine in G-block running DFT calculations on copper(II)-EDTA-type complexes.

Kragojevac has a long and distinguished history with complexes of EDTA-type ligands and the Matovic group is continuing the tradition by synthesising and characterising the complete set of ligands spanning all combinations of acetate and propionate side groups plus extending the amine moiety to propylenediamine.

While at Warwick, Marina will attempt to build an LFMM force field to explore structure/energy relationships and Jahn-Teller effects.

Latest Papers

Chris Handley and RJD

Journal of Chemical Theory and Computation, 2012, 8, 194-202
DOI: 10.1021/ct200584a

A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d⁶ Fe(II) Complexes

The next generation of force fields (FFs), regardless of the accuracy of the potential energy representation, will always have parameters that must be fitted in order to reproduce experimental and/or ab initiodata accurately. Single objective methods have been used for many years to automate the obtaining of parameters, but this leads to ambiguity. The solution depends on the chosen weights and is therefore not unique. There have been few advances in solving this problem, which thus remains a major hurdle for the development of empirical FF methods. We propose a solution based on multi-objective evolutionary algorithms (MOEAs).