Rob Deeth
Contact
Prof. Rob Deeth
Univ. of Warwick
Dept. of Chemistry
Gibbet Hill Road
Coventry CV4 7AL
UK
website,
Expertise
Metals: First row, especially
Fe,
Co,
Cu,
Zn;
Pt
Techniques: Molecular mechanics/Ligand Field Molecular Mechanics;
molecular dynamics;
DFT
Resources: In-house cluster (48 cores); MOE software; other QC codes (ORCA, ADF, Gaussian but only if you're desperate...)
Recent publications
D.S. Middlemiss, and R.J. Deeth
"First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue"
J. Chem. Phys. 2014, 140, 144503-
[abstract]
DOI: 10.1063/1.4869864
B.J. Houghton, and R.J. Deeth
"Spin-State Energetics of FeII Complexes - The Continuing Voyage Through the Density Functional Minefield"
Eur. J. Inorg. Chem. 2014, 2014, 4573-4580
[abstract]
DOI: 10.1002/ejic.201402253
C.M. Handley, and R.J. Deeth
"A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d6 Fe(II) Complexes"
J. Chem. Theory Comput. 2012, 8, 194-202
[abstract]
DOI: 10.1021/ct200584a
R.J. Deeth, A.E. Anastasi, and M.J. Wilcockson
"An In Silico Design Tool for Fe(II) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes"
J. Am. Chem. Soc. 2010, 132, 6876-6877
[abstract]
DOI: 10.1021/ja1007323
