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Prof. Rob Deeth


Prof. Robert J. Deeth


Professor of Computational Chemistry 

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

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Research Summary
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Design and implementation of computer modelling methods for molecular transition metal systems and coordination polymers; Applications of density functional theory and development of novel force-field approaches for conformational searching and dynamics, transition state searching, Jahn-Teller distortions, and spin-state effects. Applications in co-ordination, organometallic and bioinorganic chemistry especially thermal spin crossover (SCO) and light-induced excited spin state trapping (LIESST).

Selected Publications
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Computational Study of the Structure and Electronic Circular Dichroism Spectroscopy of Blue Copper Proteins
H. Do, R. J. Deeth and N. A. Besley, J. Phys. Chem. B, 2013, 117, 8105−8112.

A multi-objective approach to force field optimization: structures and spin state energetics of d6 Fe(II) complexes.
C. M. Handley and R. J. Deeth, J. Chem. Theory. Comp., 2012, 8, 194.

Extending ligand field molecular mechanics to modelling organometallic π-bonded systems: applications to ruthenium arenes.
R. Brodbeck and R. J. Deeth, Dalton Trans., 2011, 40, 11147.

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 and R. J. Deeth, Inorg. Chem. 2008, 47, 2494-2506.