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.