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List of works by Robert J Deeth

"Head-to-head" double-hamburger-like structure of di-ruthenated d(GpG) adducts of mono-functional Ru-arene anticancer complexes

scientific article published on 10 November 2016

A Density Functional Study of Active Site Models for Xanthine Oxidase

scientific article published on 01 September 1996

A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes. ⬇️

scientific article published on March 2016

A computational approach to tuning the photochemistry of platinum(IV) anticancer agents.

scientific article published on 13 July 2012

A density functional study of oxygen atom transfer reactions between biological oxygen atom donors and molybdenum(IV) bis(dithiolene) complexes

scientific article published in December 2002

A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres

scientific article published on 16 May 2006

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 ⬇️

scientific article published on 7 November 2017

Amide linkage isomerism as an activity switch for organometallic osmium and ruthenium anticancer complexes.

scientific article published on December 2009

Aminooxazolinate; a chiral amidinate analogue

scientific article published on 30 September 2004

An in silico design tool for Fe(II) spin crossover and light-induced excited spin state-trapped complexes

scientific article published on 01 May 2010

An unexpected [1,5]-h shift in the synthesis of nitroanilines

scientific article published on 01 February 2002

Apparent non-statistical binding in a ditopic receptor for guanosine.

scientific article published on 24 March 2009

Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides.

scientific article published on 19 April 2017

Bidentate carbenoid ester coordination in ruthenium(II) Schiff-base complexes leading to excellent levels of diastereo- and enantioselectivity in catalytic alkene cyclopropanation

scientific article published in September 2001

Bipyrimidine ruthenium(II) arene complexes: structure, reactivity and cytotoxicity.

scientific article

Bonding, structure, and energetics of gaseous E8(2+) and of solid E8(AsF6)2 (E = S, Se).

scientific article published in December 2000

Capturing the Trans Influence in Low-Spin d(8) Square-Planar Platinum(II) Systems using Molecular Mechanics.

scientific article published on September 2009

Chiral metal architectures in aminopyridinato complexes of zirconium

scientific article published on 9 November 2004

Combined theoretical and computational study of interstrand DNA guanine-guanine cross-linking by trans-[Pt(pyridine)2] derived from the photoactivated prodrug trans,trans,trans-[Pt(N3)2(OH)2(pyridine)2]

scientific article published on 05 June 2012

Comprehensive molecular mechanics model for oxidized type I copper proteins: active site structures, strain energies, and entatic bulging

scientific article published on 27 April 2007

Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins.

scientific article

Computer Modeling of the Oxygen-atom Transfer Reaction between Hydrogen Sulfite and a Molybdenum(VI) Dioxo Complex

scientific article published on 01 March 1999

Constrained geometry aminooxazolinate ligands giving chiral zirconium guanidinates; catalytic cyclohydroamination

scientific article published in May 2008

Controlling ligand substitution reactions of organometallic complexes: tuning cancer cell cytotoxicity.

scientific article

DFT Analysis of Spin Crossover in Mn(III) Complexes: Is a Two-Electron S = 2 to S = 0 Spin Transition Feasible?

scientific article published on 10 February 2017

DFT study of the systematic variations in metal-ligand bond lengths of coordination complexes: the crucial role of the condensed phase

scientific article published on 01 September 2007

DNA fragment conformations in adducts with Kiteplatin

article

Density functional calculations reveal a flexible version of the copper paddlewheel unit: implications for metal organic frameworks

scientific article published on 01 July 2016

Discovery of a new peptide natural product by Streptomyces coelicolor genome mining

scientific article published on 11 September 2005

DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment

article

Efficient predetermination of chirality-at-zirconium

scientific article published on 01 September 2002

Electronic control of the regiochemistry in palladium-phosphine catalyzed intermolecular Heck reactions

scientific article published on 01 June 2004

Extending ligand field molecular mechanics to modelling organometallic π-bonded systems: applications to ruthenium-arenes

scientific article published on 27 July 2011

First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)₆] Prussian blue analogue

scientific article published in April 2014

General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes

scientific article published on 3 July 2008

Integration of Ligand Field Molecular Mechanics in Tinker

scientific article published on 22 May 2015

Jahn–Teller effects on π-stacking and stereoselectivity in the phenylethaniminopyridine tris-chelates Cu(NN′)32+

scientific article published on 22 February 2012

Kinetic and Computational Study of Dissociative Substitution and Phosphine Exchange at Tetrahedrally Distortedcis-Pt(SiMePh2)2(PMe2Ph)2

article

Kinetics and mechanism for reversible chloride transfer between mercury(II) and square-planar platinum(II) chloro ammine, aqua, and sulfoxide complexes. Stabilities, spectra, and reactivities of transient metal-metal bonded platinum-mercury adducts

scientific article published on 01 September 2000

Ligand field and density functional descriptions of the d-states and bonding in transition metal complexes

scientific article published on 01 January 2003

Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide.

scientific article published on 6 March 2018

Ligand field stabilization and activation energies revisited: molecular modeling of the thermodynamic and kinetic properties of divalent, first-row aqua complexes

scientific article published on 25 July 2008

Ligand field torque: a pi-type electronic driving force for determining ligand rotational preferences.

scientific article published on 23 June 2009

Metal Binding to Amyloid-β1-42: A Ligand Field Molecular Dynamics Study

scientific article published on 28 June 2018

Mitochondria-targeted spin-labelled luminescent iridium anticancer complexes.

scientific article

Modeling of Platinum-Aryl Interaction with Amyloid-β Peptide

scientific article published on 25 January 2016

Modeling of the various minima on the potential energy surface of bispidine copper(II) complexes: a further test for ligand field molecular mechanics

scientific article published on 24 September 2008

Molecular and Electronic Structure of Nitridocyanometalates of Chromium(V) and Manganese(V): A Combined Experimental and DFT Study

article

Molecular modeling for Cu(II)-aminopolycarboxylate complexes: structures, conformational energies, and ligand binding affinities

scientific article published on 16 September 2013

Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework

scientific article published on 15 March 2016

Molecular modelling for coordination compounds: Cu(II)-amine complexes

scientific article published on 19 September 2005

Molecular modelling of Jahn-Teller distortions in Cu(II)N6 complexes: elongations, compressions and the pathways in between

scientific article published on 22 November 2005

On the performance of ligand field molecular mechanics for model complexes containing the peroxido-bridged [Cu2O2]2+ center

scientific article

Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN′)3n+ (M = Mn, Fe, Co, Ni and Zn)

scientific article published on 11 July 2011

Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces

scientific article

Osmium(II) and Ruthenium(II) Arene Maltolato Complexes: Rapid Hydrolysis and Nucleobase Binding

scientific article published on 01 January 2007

Platinum(IV) centres with agostic interactions from either sp² or sp³ C-H bonds

scientific article published on 04 January 2011

Prediction of ligand effects in platinum-amyloid-β coordination

scientific article published on 2 May 2017

Reduction of quinones by NADH catalyzed by organoiridium complexes

scientific article

Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design.

scientific article published on September 2015

Ruthenium(II) arene anticancer complexes with redox-active diamine ligands

scientific article

Six-coordinate Co(2+) with H(2)O and NH(3) ligands: which spin state is more stable?

scientific article published on 01 November 2002

Solid-state interconversions: unique 100 % reversible transformations between the ground and metastable states in single-crystals of a series of nickel(II) nitro complexes

scientific article

Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction

scientific article published on 6 January 2018

Structure and biosynthesis of scabichelin, a novel tris-hydroxamate siderophore produced by the plant pathogen Streptomyces scabies 87.22. ⬇️

scientific article published on 11 June 2013

Synthesis, characterisation and photochemistry of Pt(IV) pyridyl azido acetato complexes.

scientific article published on 24 February 2009

Synthesis, characterization, and reaction pathways for the formation of a GMP adduct of a cytotoxic thiocyanato ruthenium arene complex

scientific article

Synthetic, crystallographic, and computational study of copper(II) complexes of ethylenediaminetetracarboxylate ligands

scientific article published on 18 January 2013

The contrasting chemistry and cancer cell cytotoxicity of bipyridine and bipyridinediol ruthenium(II) arene complexes.

scientific article

The ligand field molecular mechanics model and the stereoelectronic effects of d and s electrons

The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes

scientific article published in November 2004

Theoretical Modeling of Water Exchange on [Pd(H(2)O)(4)](2+), [Pt(H(2)O)(4)](2+), and trans-[PtCl(2)(H(2)O)(2)]

scientific article published on 01 August 1996

Thermochromic organometallic complexes: experimental and theoretical studies of 16- to 18-electron interconversions of adducts of arene Ru(II) carboranes with aromatic amine ligands

scientific article published on 6 December 2012

d-orbital energy levels in planar [MIIF4]2-, [MII(NH3)4]2+ and [MII(CN)4]2- complexes: the nature of M-L π bonding and the implications for ligand field theory

scientific article published on 03 July 2020

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