The ICCG, under the direction of Dr Rob Deeth is engaged in applying computer modelling techniques to Transition Metal complexes.
There are research projects covering such diverse areas as coordination and organometallic chemistry through bioinorganic chemsitry to asymmetric organic synthesis.
Our principal tools are ab initio Density Functional Theory, mainly through the Amsterdam Density Functional program suite of Professor Evert Jan Baerends, and empirical Molecular Mechanics. We have developed our own MM codes designed specifically for handling open-shell systems where the stereochemical activity of the underlying d shell is particularly marked - e.g. Cu(II) systems.
Meanwhile, this page is under active development.
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