Welcome to the home page of the Inorganic Computational Chemistry Group (ICCG) under the direction of Emeritus Professor Rob Deeth.
Here's where you'll find information on current research and teaching programs.
Historically, the ICCG has been 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.
Up until 2015, the flagship project was the development and application of Ligand Field Molecular Mechanics. LFMM was originally implemented in DommiMOE, an extension of the Molecular Operating Environment from Chemical Computing GroupLink opens in a new window. LFMM never really caught on and applications and development have ceased.
The newest adventure (as of September 2026) is the development of Valence Field Theory.
VFT is rising out of the ashes of the conventional conceptual MO model which is presently called Ligand Field Theory. This version of LFT is deeply flawed as Guy Woolley and I describe in a July 2026 Dalton Transactions perspective article (https://doi.org/10.1039/d6dt01244bLink opens in a new window).
The answer is to extend the Cellular Ligand Field Theory (C-LFT) picture to deal with systems falling outside the traditional ligand field regime.
This is a fairly mammoth task and, judging by the muted response to my talk at the 2026 ICCC in Odense, the community may well not be ready to replace the old model until the new one is complete.
Working on it...
N.B. While RJD is still scientifically active, he has no full-time presence at Warwick and the ICCG has but one group member. Please note, therefore, that these pages may not be completely up-to-date...
Forty years ago, I did my PhD with Malcolm Gerloch in Cambridge.
We were using a model which, at the time, we named the "ligand field version of the angular overlap model".
We took pains to explain how this model differed from the more recognised MO version of the AOM but few, if any, saw the point or acknowledged its significance - even after we renamed our approach to cellular ligand field theory (C-LFT).
The arrival of ab initio LFT has finally enabled me to demonstrate that we were right all along. The current conceptual MO model widely accepted as defining LFT is fundamentally flawed and not really fit for purpose.
Three years in the making, the Cellular Molecular Orbital model got its first public airing on Tuesday, April 18 at the Dalton2023 meeting at Warwick University.
Some very useful feedback (thanks Stuart, Mike and Aiden) but clearly, a long way to go to achieve anything like general acceptance...
