2016

Alzahrani, K. A. H. and Deeth, Robert J.. (2016) Density functional calculations reveal a flexible version of the copper paddlewheel unit : implications for metal organic frameworks. Dalton Transactions, 45 . pp. 11944-11948. ISSN 1477-9226

Alzahrani, Khalid A. H. and Deeth, Robert J.. (2016) Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework. Journal of Molecular Modeling, 22 (4). 80. ISSN 1610-2940

Kershaw Cook, Laurence J., Kulmaczewski, Rafal, Mohammed, Rufeida, Dudley, Stephen, Barrett, Simon A., Little, Marc A., Deeth, Robert J. and Halcrow, Malcolm A.. (2016) A unified treatment of the relationship between ligand substituents and spin state in a family of iron(II) complexes. Angewandte Chemie International Edition, 55 (13). pp. 4327-4331. ISSN 1433-7851

Turner, Matthew S., Platts, James A. and Deeth, Robert J.. (2016) Modeling of platinum-aryl interaction with amyloid-β peptide. Journal of Chemical Theory and Computation, 12 (3). pp. 1385-1392. ISSN 1549-9618

2015

Barry, Nicolas P. E., Pitto-Barry, Anaïs, Tran, Johanna, Spencer, Simon E. F., Johansen, Adam M., Sanchez, Ana M., Dove, Andrew P., O’Reilly, Rachel K., Deeth, Robert J., Beanland, Richard and Sadler, P. J.. (2015) Osmium atoms and Os2 molecules move faster on selenium-doped compared to sulfur-doped boronic graphenic surfaces. Chemistry of Materials, 27 (14). pp. 5100-5105. ISSN 0897-4756

2014

Middlemiss, Derek S. and Deeth, Robert J.. (2014) First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue. Journal of Chemical Physics, Volume 140 (Number 14). Article number 144503. ISSN 0021-9606

2013

Barry, Nicolas P. E., Deeth, Robert J., Clarkson, Guy J., Prokes, Ivan and Sadler, P. J.. (2013) Thermochromic organometallic complexes: experimental and theoretical studies of 16- to 18-electron interconversions of adducts of arene Ru(ii) carboranes with aromatic amine ligands. Dalton Transactions, Volume 42 (Number 7). pp. 2580-2587. ISSN 1477-9226

Do, Hainam, Deeth, Robert J. and Besley, Nicholas A.. (2013) Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins. The Journal of Physical Chemistry , Volume 117 (Number 27). pp. 8105-8112. ISSN 1520-6106

Kodani, Shinya, Bicz, Joanna, Song, Lijiang, Deeth, Robert J., Ohnishi-Kameyama, Mayumi, Yoshida, Mitsuru, Ochi, Kozo and Challis, Gregory L.. (2013) Structure and biosynthesis of scabichelin, a novel tris-hydroxamate siderophore produced by the plant pathogen Streptomyces scabies 87.22. Organic & Biomolecular Chemistry, Volume 11 (Number 28). pp. 4686-4694. ISSN 1477-0520

Liu, Zhe (Researcher in chemistry), Deeth, Robert J., Butler, Jennifer S. (Jennifer Suzanne), Habtemariam, Abraha, Newton, Mark E. and Sadler, P. J.. (2013) Reduction of quinones by NADH catalyzed by organoiridium complexes. Angewandte Chemie International Edition, Volume 52 (Number 15). pp. 4194-4197. ISSN 1433-7851

Matović, Zoran D., Miletić, Vesna D., Ćendić, Marina, Meetsma, Auke, van Koningsbruggen, Petra J. and Deeth, Robert J.. (2013) Synthetic, Crystallographic, and computational study of Copper(II) complexes of Ethylenediaminetetracarboxylate Ligands. Inorganic Chemistry, Volume 52 (Number 3). pp. 1238-1247. ISSN 0020-1669

2012

Betanzos-Lara, Soledad, Novakova, Olga, Deeth, Robert J., Pizarro, Ana M., Clarkson, Guy J., Liskova, Barbora, Brabec, V. (Viktor), Sadler, P. J. and Habtemariam, Abraha. (2012) Bipyrimidine ruthenium(II) arene complexes : structure, reactivity and cytotoxicity. JBIC Journal of Biological Inorganic Chemistry, 17 (7). pp. 1033-1051. ISSN 0949-8257

Soldevila-Barreda, Joan J., Bruijnincx, Pieter C. A., Habtemariam, Abraha, Clarkson, Guy J., Deeth, Robert J. and Sadler, P. J.. (2012) Improved catalytic activity of ruthenium–arene complexes in the reduction of NAD+. Organometallics, Vol.31 (No.16). pp. 5958-5967. ISSN 0276-7333

Tai, Hui-Chung, Brodbeck, Ralf, Kasparkova, Jana, Farrer, Nicola J., Brabec, V. (Viktor), Sadler, P. J. and Deeth, Robert J.. (2012) Combined theoretical and computational study of interstrand DNA guanine–guanine cross-linking bytrans-[Pt(pyridine)2] derived from the photoactivated prodrugtrans,trans,trans-[Pt(N3)2(OH)2(pyridine)2]. Inorganic Chemistry, Vol.51 (No.12). pp. 6830-6841. ISSN 0020-1669

Howson, Suzanne E., Chmel, Nikola Paul, Clarkson, Guy J., Deeth, Robert J., Simpson, D. H. and Scott, Peter. (2012) Jahn–Teller effects on π-stacking and stereoselectivity in the phenylethaniminopyridine tris-chelates Cu(NN′)32+. Dalton Transactions, Vol.41 (No.15). pp. 4477-4483. ISSN 1477-9226

Rayner, Georgina, Smith, Timothy, Barton, William, Newton, Mark E., Deeth, Robert J., Prokes, Ivan, Clarkson, Guy J. and Haddleton, David M.. (2012) A comparison of verdazyl radicals modified at the 3-position as mediators in the living radical polymerisation of styrene and n-butyl acrylate. Polymer Chemistry, Vol.3 (No.8). pp. 2254-2260. ISSN 1759-9954

Tai, Hui-Chung, Zhao, Y., Farrer, Nicola J., Anastasi, Anna E., Clarkson, Guy J., Sadler, P. J. and Deeth, Robert J.. (2012) A computational approach to tuning the photochemistry of platinum(IV) anticancer agents. Chemistry - A European Journal, Vol.18 (No.34). pp. 10630-10642. ISSN 0947-6539

Handley, Christopher M. and Deeth, Robert J.. (2012) A multi-objective approach to force field optimization : structures and spin state energetics of d6Fe(II)complexes. Journal of Chemical Theory and Computation, Vol.8 (No.1). pp. 194-202. ISSN 1549-9618

2011

Brodbeck, Ralf and Deeth, Robert J.. (2011) Extending ligand field molecular mechanics to modelling organometallic π-bonded systems : applications to ruthenium–arenes. Dalton Transactions, Vol.40 (No.42). pp. 11147-11155. ISSN 1477-9226

Howson, Suzanne E., Allan, Laura E. N., Chmel, Nikola Paul, Clarkson, Guy J., Deeth, Robert J., Faulkner, Alan D., Simpson, D. H. and Scott, Peter. (2011) Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN′)3n+ (M = Mn, Fe, Co, Ni and Zn). Dalton Transactions, Vol.40 (No.40). pp. 10416-10433. ISSN 1477-9226

Thomas, Helen R., Deeth, Robert J., Clarkson, Guy J. and Rourke, Jonathan P.. (2011) Palladium(II) agostic complex : exchange of Aryl–Pd and Alkyl–Pd bonds. Organometallics, Vol.30 (No.21). pp. 5641-5648. ISSN 0276-7333

Crosby, Sarah H., Deeth, Robert J., Clarkson, Guy J. and Rourke, Jonathan P.. (2011) Platinum(iv) centres with agostic interactions from either sp2 or sp3 C–H bonds. Dalton Transactions, Vol.40 (No.6). pp. 1227-1229. ISSN 1477-9226

Harvey, Jeremy, Butt, Julea, Deeth, Robert J., McMaster, Jonathan and Thomson, Andrew (2011) Preface. Faraday Discussions, Vol.148 . p. 9. ISSN 0301-7249

2010

Deeth, Robert J., Anastasi, Anna E. and Wilcockson, Martin J.. (2010) An in silico design tool for Fe(II) spin crossover and light-induced excited spin state-trapped complexes. Journal of the American Chemical Society, Vol.132 (No.20). pp. 6876-6877. ISSN 0002-7863

Crosby, Sarah H., Clarkson, Guy J., Deeth, Robert J. and Rourke, Jonathan P.. (2010) Platinum(IV) DMSO complexes : synthesis, isomerization, and agostic intermediates. Organometallics, Vol.29 (No.8). pp. 1966-1976. ISSN 0276-7333

Deeth, Robert J. and Diedrich, Christian. (2010) Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations. Journal of Biological Inorganic Chemistry, Vol.15 (No.2). pp. 117-129. ISSN 0949-8257

Deeth, Robert J. (2010) Molecular mechanics for transition metal centers : from coordination complexes to metalloproteins. In: Eldik, Rudi van and Harvey, Jeremy, (eds.) Theoretical and computational inorganic chemistry. Advances in inorganic chemistry, Vol.62 . London: Academic Press, pp. 1-39.

Deeth, Robert J. (2010) Molecular modelling for systems containing transition metal centres. In: Comba, Peter, (ed.) Structure and function. Dordrecht ; London: Springer, pp. 21-51. ISBN 9789048128877

2009

Rijt, Sabine H. van, Hebden, Andrew J., Amaresekera, Thakshila, Deeth, Robert J., Clarkson, Guy J., Parsons, S. (Simon), McGowan, Patrick C. and Sadler, P. J.. (2009) Amide linkage isomerism as an activity switch for organometallic osmium and ruthenium anticancer complexes. Journal of Medicinal Chemistry, Vol.52 (No.23). pp. 7753-7764. ISSN 0022-2623

Bugarcic, Tijana, Habtemariam, Abraha, Deeth, Robert J., Fabbiani, Francesca P. A., Parsons, S. (Simon) and Sadler, P. J.. (2009) Ruthenium(II) arene anticancer complexes with redox-active diamine ligands. Inorganic Chemistry, Vol.48 (No.19). pp. 9444-9453. ISSN 0020-1669

Anastasi, Anna E. and Deeth, Robert J.. (2009) Capturing the trans influence in low-spin d(8) square-planar platinum(II) systems using molecular mechanics. Journal Of Chemical Theory and Computation, Vol.5 (No.9). pp. 2339-2352. ISSN 1549-9618

Mackay, Fiona S., Farrer, Nicola J., Salassa, Luca, Tai, Hui-Chung, Deeth, Robert J., Moggach, Stephen A., Wood, P. A. (Peter A.), Parsons, S. (Simon) and Sadler, P. J.. (2009) Synthesis, characterisation and photochemistry of PtIV pyridyl azido acetato complexes. Dalton Transactions, Vol.13 . pp. 2315-2325. ISSN 1477-9226

Wang, Fuyi, Habtemariam, Abraha, van der Geer, Erwin P. L., Deeth, Robert J., Gould, Robert O., Parsons, Simon and Sadler, P. J.. (2009) Synthesis, characterization, and reaction pathways for the formation of a GMP adduct of a cytotoxic thiocyanato ruthenium arene complex. Journal of Biological Inorganic Chemistry, Vol.14 (No.7). pp. 1065-1076. ISSN 0949-8257

Deeth, Robert J., Anastasi, Anna E., Diedrich, Christian and Randell, Kris (2009) Molecular modelling for transition metal complexes : dealing with d-electron effects. Coordination Chemistry Reviews, Vol.253 (No.5-6, Sp.Iss.SI). pp. 795-816. ISSN 0010-8545

Likhitsup, Asawin, Deeth, Robert J., Otto, Sijbren and Marsh, Andrew. (2009) Apparent non-statistical binding in a ditopic receptor for guanosine. Organic & Biomolecular Chemistry, Vol.7 (No.10). pp. 2093-2103. ISSN 1477-0520

Brown, John M. and Deeth, Robert J.. (2009) Is enantioselectivity predictable in asymmetric catalysis? Angewandte Chemie International Edition, Vol.48 (No.25). pp. 4476-4479. ISSN 1433-7851

Deeth, Robert J., Anastasi, Anna E. and Randell, Kris. (2009) Ligand field torque : a pi-type electronic driving force for determining ligand rotational preferences. Dalton Transactions (No.30). pp. 6007-6012. ISSN 1477-9226

2008

Bugarcic, Tijana, Habtemariam, Abraha, Stepankova, Jana, Heringova, Pavla, Kasparkova, Jana, Deeth, Robert J., Johnstone, Russell D. L., Prescimone, Alessandro, Parkin, Andrew, Parsons, S. (Simon), Brabec, V. (Viktor) and Sadler, P. J.. (2008) The contrasting chemistry and cancer cell cytotoxicity of bipyridine and bipyridinediol ruthenium(II) arene complexes. Inorganic Chemistry, Vol.47 (No.24). pp. 11470-11486. ISSN 0020-1669

Bentz, Alexander, Comba, Peter, Deeth, Robert J., Kerscher, Marion, Seibold, Bjoern and Wadepohl, Hubert. (2008) Modeling of the various minima on the potential energy surface of bispidine copper(II) complexes : a further test for ligand field molecular mechanics. Inorganic Chemistry, Vol.47 (No.20). pp. 9518-9527. ISSN 0020-1669

Deeth, Robert J. and Randell, Kris. (2008) Ligand field stabilization and activation energies revisited : molecular modeling of the thermodynamic and kinetic properties of divalent, first-row aqua complexes. Inorganic Chemistry, Vol.47 (No.16). pp. 7377-7388. ISSN 0020-1669

Deeth, Robert J.. (2008) General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes. Inorganic Chemistry, Vol.47 (No.15). pp. 6711-6725. ISSN 0020-1669

Diedrich, Christian and Deeth, Robert J.. (2008) On the performance of ligand field molecular mechanics for model complexes containing the peroxido-bridged [Cu2O2](2+) center. Inorganic Chemistry, Vol.47 (No.7). pp. 2494-2506. ISSN 0020-1669

Gott, Andrew L., Clarkson, Guy J., Deeth, Robert J., Hammond, Max L., Morton, Colin and Scott, Peter. (2008) Constrained geometry aminooxazolinate ligands giving chiral zirconium guanidinates; catalytic cyclohydroamination. Dalton Transactions (No.22). pp. 2983-2990. ISSN 1477-9226

2007

Newman, Christopher P., Deeth, Robert J., Clarkson, Guy J. and Rourke, Jonathan P.. (2007) Synthesis of mixed NHC/L platinum(II) complexes: Restricted rotation of the NHC group. Organometallics, Vol.26 (No.25). pp. 6225-6233. ISSN 0276-7333

Hocking, Rosalie K., Deeth, Robert J. and Hambley, Trevor W.. (2007) DFT study of the systematic variations in metal-ligand bond lengths of coordination complexes: the crucial role of the condensed phase. Inorganic Chemistry, Vol.46 (No.20). pp. 8238-8244. ISSN 0020-1669

Deeth, Robert J.. (2007) Comprehensive molecular mechanics model for oxidized type I copper proteins : active site structures, strain energies, and entatic bulging. Inorganic Chemistry, Vol.46 (No.11). pp. 4492-4503. ISSN 0020-1669

2006

Deeth, Robert J.. (2006) A theoretical rationale for the formation, structure and spin state of pentacyanochromate(II). European Journal of Inorganic Chemistry, Volume 2006 (Number 13). pp. 2551-2555. ISSN 1434-1948