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Chemistry Inorganic Computational Chemistry Group

DeethGroup Home Page

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 was 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 with the flagship project being 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 and we still enjoy the generous patronage of CCG.

The newest adventure (as of April 2023) is the development of the CELLULAR MOLECULAR ORBITAL (CMO) model which is probably the best idea I've ever had. More content will be posted in due course.

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...

Latest News

The Cellular Molecular Orbital Model

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...


We were right all along. The MO version of ligand field theory is not as relevant as the potential-based version.