Prof. Robert J. Deeth

BSc(Tas), BSc(Hons, Tas), PhD(Cantab), CChem, MRSC

Research Summary

Design and implementation of new computer modelling methods for molecular transition metal systems; Code development for conformational searching and dynamics, transition state searching, Jahn-Teller distortions, and spin-state effects such as thermal spin crossover (SCO) and light-induced excited spin state trapping (LIESST). Applications in co-ordination, organometallic and bioinorganic chemistry with special emphasis on Cu(II), Fe(II), Pt(II) and Ru(II) in simple complexes, anti-cancer agents and metalloenzymes.

Selected Publications

An In Silico Design Tool for Fe(II) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes.
R. J. Deeth, A. E. Anastasi and M. J. Wilcockson, J. Am. Chem. Soc., 2010, 132, 6876.

Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations.
R. J. Deeth and C. Diedrich, J. Biol. Inorg. Chem., 2010, 15, 117.

Molecular Modelling for Transition Metal Complexes: Dealing with d-Electron Effects.
R. J. Deeth, A. Anastasi, C. Diedrich, K. Randell, Coord. Chem. Rev. 2009, 253, 795-816.

On the Performance of Ligand Field Molecular Mechanics for Model Complexes Containing the Peroxido-Bridged [Cu₂O₂]²⁺ Center.
C. Diedrich, R. J. Deeth, Inorg. Chem. 2008, 47, 2494-2506.

Modeling of the Various Minima on the Potential Energy Surface of Bispidine Copper(II) Complexes: A Further Test for Ligand Field Molecular Mechanics.
A. Bentz, P. Comba, R. J. Deeth, M. Kerscher, B. Seibold, H. Wadepohl, Inorg. Chem. 2008, 47, 9518-9527.

DFT Study of the Systematic Variations in Metal-Ligand Bond Lengths of Coordination Complexes: the Crucial Role of the Condensed Phase.
R. K. Hocking, R. J. Deeth, T. W. Hambley, Inorg. Chem. 2007, 46, 8238-8244.