2022

Buchhorn, Moritz, Deeth, Robert J. and Krewald, Vera (2022) Revisiting the fundamental nature of metal‐ligand bonding : an impartial and automated fitting procedure for angular overlap model parameters. Chemistry – A European Journal, 28 (9). e202103775. doi:10.1002/chem.202103775

Deeth, Robert J. (2022) Ligand field theory for linear ML 2 complexes. European Journal of Inorganic Chemistry, 2022 (4). e202100936. doi:10.1002/ejic.202100936

2020

Deeth, Robert J. (2020) Ligand field theory for planar complexes : first principles validation of the critical effects from coordination voids. European Journal of Inorganic Chemistry, 2020 (20). pp. 1960-1963. doi:10.1002/ejic.202000143

2018

Mutter, Shaun T., Turner, Matthew, Deeth, Robert J. and Platts, James A. (2018) Metal binding to Amyloid-β1–42 : a ligand field molecular dynamics study. ACS Chemical Neuroscience, 9 (11). pp. 2795-2806. doi:10.1021/acschemneuro.8b00210

Deeth, Robert J., Halcrow, Malcolm A., Kershaw Cook, Laurence J. and Raithby, Paul R. (2018) Ab initio ligand field molecular mechanics and the nature of metal-ligand π-bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine spin crossover complexes. Chemistry - A European Journal, 24 (20). pp. 5204-5212. doi:10.1002/chem.201704558

Turner, Matthew, Mutter, Shaun T., Deeth, Robert J. and Platts, James A. (2018) Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide. PLoS One, 13 (3). e0193668. doi:10.1371/journal.pone.0193668

Bernhardt, Paul V., Bilyj, Jessica K., Brosius, Victor, Chernyshov, Dmitry, Deeth, Robert J., Foscato, Marco, Jensen, Vidar R., Mertes, Nicole, Riley, Mark J. and Törnroos, Karl W. (2018) Spin crossover in a hexaamineiron(II) complex : experimental confirmation of a computational prediction. Chemistry - A European Journal, 24 (20). pp. 5082-5085. doi:10.1002/chem.201705439

Mutter, Shaun T., Deeth, Robert J., Turner, Matthew and Platts, James A. (2018) Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides. Journal of Biomolecular Structure and Dynamics, 36 (5). pp. 1145-1153. doi:10.1080/07391102.2017.1313780

2017

Platts, James A., Turner, Matthew A. P., Mutter, Shaun T. and Deeth, Robert J. (2017) Data for Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-beta peptide. [Dataset]

Venkatesh, Venkatesh, Berrocal-Martin, Raul, Wedge, Christopher, Romero-Canelón, Isolda, Sanchez-Cano, Carlos, Song, Ji-Inn, Coverdale, James P. C., Zhang, Pingyu, Clarkson, Guy J., Habtemariam, Abraha, Magennis, Steven W., Deeth, Robert J. and Sadler, P. J. (2017) Mitochondria-targeted spin-labelled luminescent iridium anticancer complexes. Chemical Science, 8 (12). pp. 8271-8278. doi:10.1039/C7SC03216A

2016

Liu, Hong-Ke, Kostrhunova, Hana, Habtemariam, Abraha, Kong, Yaqiong, Deeth, Robert J., Brabec, Viktor and Sadler, P. J. (2016) "Head-to-head" double-hamburger-like structure of di-ruthenated d(GpG) adducts of mono-functional Ru-arene anticancer complexes. Dalton Transactions, 45 . pp. 18676-18688. doi:10.1039/c6dt03356c

Alzahrani, Khalid 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. doi:10.1039/c6dt01474g

Alzahrani, Khalid 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. doi:10.1007/s00894-016-2949-5

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. doi:10.1002/anie.201600165

Turner, Matthew A. P., 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. doi:10.1021/acs.jctc.5b01045

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, R. 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. doi:10.1021/acs.chemmater.5b01853

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. doi:10.1063/1.4869864

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. doi:10.1039/c2dt32650g

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. doi:10.1021/jp404107j

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. doi:10.1039/c3ob40536b

Liu, Zhe , 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. doi:10.1002/anie.201300747

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. doi:10.1021/ic301609t

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. doi:10.1007/s00775-012-0917-9

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. doi:10.1021/om3006307

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. doi:10.1021/ic3005745

Howson, Suzanne E., Chmel, Nikola Paul, Clarkson, Guy J., Deeth, Robert J., Simpson, Daniel 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. doi:10.1039/c2dt12378a

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. doi:10.1039/c2py20217d

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. doi:10.1002/chem.201200782

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. doi:10.1021/ct200584a

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. doi:10.1039/c1dt10794a

Howson, Suzanne E., Allan, Laura E. N., Chmel, Nikola Paul, Clarkson, Guy J., Deeth, Robert J., Faulkner, Alan D., Simpson, Daniel 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. doi:10.1039/c1dt10588d

Thomas, Helen R., Deeth, Robert J., Clarkson, Guy J. and Rourke, Jonathan (2011) Palladium(II) agostic complex : exchange of Aryl–Pd and Alkyl–Pd bonds. Organometallics, Vol.30 (No.21). pp. 5641-5648. doi:10.1021/om200451v

Crosby, Sarah H., Deeth, Robert J., Clarkson, Guy J. and Rourke, Jonathan (2011) Platinum(iv) centres with agostic interactions from either sp2 or sp3 C–H bonds. Dalton Transactions, Vol.40 (No.6). pp. 1227-1229. doi:10.1039/c0dt01428a

Harvey, Jeremy, Butt, Julea, Deeth, Robert J., McMaster, Jonathan and Thomson, Andrew (2011) Preface. Faraday Discussions, Vol.148 . p. 9. doi:10.1039/c005506a

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. doi:10.1021/ja1007323

Crosby, Sarah H., Clarkson, Guy J., Deeth, Robert J. and Rourke, Jonathan (2010) Platinum(IV) DMSO complexes : synthesis, isomerization, and agostic intermediates. Organometallics, Vol.29 (No.8). pp. 1966-1976. doi:10.1021/om901087m

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. doi:10.1007/s00775-009-0577-6

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. doi:10.1021/jm900731j

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. doi:10.1021/ic9013366

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. doi:10.1021/ct9001569

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. doi:10.1039/b820550g

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. doi:10.1007/s00775-009-0549-x

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. doi:10.1016/j.ccr.2008.06.018

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. doi:10.1039/b812969j

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. doi:10.1002/anie.200900697

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. doi:10.1039/b905154f

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. doi:10.1021/ic801361m

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. doi:10.1021/ic8011052

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. doi:10.1021/ic800628j

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. doi:10.1021/ic800313s

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. doi:10.1021/ic701803g

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. doi:10.1039/b803831g

2007

Newman, Christopher P., Deeth, Robert J., Clarkson, Guy J. and Rourke, Jonathan (2007) Synthesis of mixed NHC/L platinum(II) complexes: Restricted rotation of the NHC group. Organometallics, Vol.26 (No.25). pp. 6225-6233. doi:10.1021/om700671y

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. doi:10.1021/ic701166p

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. doi:10.1021/ic062399j

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. doi:10.1002/ejic.200600137