| Year |
Citation |
Score |
| 2022 |
Buchhorn M, Deeth RJ, Krewald V. Revisiting the Fundamental Nature of Metal-Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34981589 DOI: 10.1002/chem.202103775 |
0.339 |
|
| 2020 |
Deeth RJ. d-orbital energy levels in planar [MF], [M(NH)] and [M(CN)] complexes: the nature of M-L π bonding and the implications for ligand field theory. Dalton Transactions (Cambridge, England : 2003). PMID 32618313 DOI: 10.1039/D0Dt02022B |
0.425 |
|
| 2020 |
Deeth RJ. Ligand Field Theory for Planar Complexes: First Principles Validation of the Critical Effects of Coordination Voids European Journal of Inorganic Chemistry. 2020: 1960-1963. DOI: 10.1002/Ejic.202000143 |
0.442 |
|
| 2019 |
Alzahrani KAH, Deeth RJ. A Computational Analysis of the Intrinsic Plasticity of Five-Coordinate Cu(II) Complexes and the Factors Leading to the Breakdown of the Orbital Directing Effect in Paddlewheel Secondary Building Units. Journal of Computational Chemistry. PMID 31725187 DOI: 10.1002/Jcc.26107 |
0.452 |
|
| 2018 |
Mutter S, Turner M, Deeth RJ, Platts JA. Metal Binding to Amyloid β1-42: A Ligand Field Molecular Dynamics Study. Acs Chemical Neuroscience. PMID 29898363 DOI: 10.1021/Acschemneuro.8B00210 |
0.342 |
|
| 2018 |
Turner M, Mutter ST, Deeth RJ, Platts JA. Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide. Plos One. 13: e0193668. PMID 29509784 DOI: 10.1371/Journal.Pone.0193668 |
0.321 |
|
| 2018 |
Bernhardt PV, Bilyj JK, Brosius V, Chernyshov D, Deeth RJ, Foscato M, Jensen VR, Mertes N, Riley MJ, Törnroos KW. Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29315883 DOI: 10.1002/Chem.201705439 |
0.318 |
|
| 2018 |
Alzahrani KA, Deeth RJ. Density functional calculations reveal a flexible version of the copper paddlewheel unit: implications for metal organic frameworks. Dalton Transactions (Cambridge, England : 2003). 45: 11944-8. PMID 27406978 DOI: 10.1039/C6Dt01474G |
0.35 |
|
| 2017 |
Deeth RJ, Halcrow M, Kershaw Cook L, Raithby P. 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 (Weinheim An Der Bergstrasse, Germany). PMID 29112322 DOI: 10.1002/Chem.201704558 |
0.463 |
|
| 2017 |
Turner M, Deeth RJ, Platts JA. Prediction of ligand effects in platinum-amyloid-β coordination. Journal of Inorganic Biochemistry. 173: 44-51. PMID 28494276 DOI: 10.1016/J.Jinorgbio.2017.05.003 |
0.399 |
|
| 2017 |
Mutter ST, Deeth RJ, Turner M, Platts JA. Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides. Journal of Biomolecular Structure & Dynamics. 1-54. PMID 28362147 DOI: 10.1080/07391102.2017.1313780 |
0.389 |
|
| 2017 |
Amabilino S, Deeth RJ. DFT Analysis of Spin Crossover in Mn(III) Complexes: Is a Two-Electron S = 2 to S = 0 Spin Transition Feasible? Inorganic Chemistry. PMID 28186416 DOI: 10.1021/Acs.Inorgchem.6B02793 |
0.401 |
|
| 2017 |
Ćendić M, Deeth RJ, Meetsma A, Garribba E, Sanna D, Matović ZD. Chelating properties of EDTA-type ligands containing six-membered backbone ring toward copper ion: Structure, EPR and TD-DFT evaluation Polyhedron. 124: 215-228. DOI: 10.1016/J.Poly.2016.12.025 |
0.45 |
|
| 2016 |
Liu HK, Kostrhunova H, Habtemariam A, Kong Y, Deeth RJ, Brabec V, Sadler PJ. "Head-to-head" double-hamburger-like structure of di-ruthenated d(GpG) adducts of mono-functional Ru-arene anticancer complexes. Dalton Transactions (Cambridge, England : 2003). PMID 27830851 DOI: 10.1039/C6Dt03356C |
0.369 |
|
| 2016 |
Alzahrani KA, Deeth RJ. Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework. Journal of Molecular Modeling. 22: 80. PMID 26979608 DOI: 10.1007/S00894-016-2949-5 |
0.44 |
|
| 2016 |
Kershaw Cook LJ, Kulmaczewski R, Mohammed R, Dudley S, Barrett SA, Little MA, Deeth RJ, Halcrow MA. A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes. Angewandte Chemie (International Ed. in English). PMID 26929084 DOI: 10.1002/Anie.201600165 |
0.424 |
|
| 2016 |
Turner M, Platts JA, Deeth RJ. Modeling of Platinum-Aryl Interaction with Amyloid-β Peptide. Journal of Chemical Theory and Computation. PMID 26756469 DOI: 10.1021/Acs.Jctc.5B01045 |
0.381 |
|
| 2015 |
Foscato M, Houghton BJ, Occhipinti G, Deeth RJ, Jensen VR. Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design. Journal of Chemical Information and Modeling. 55: 1844-56. PMID 26325601 DOI: 10.1021/Acs.Jcim.5B00424 |
0.392 |
|
| 2015 |
Foscato M, Deeth RJ, Jensen VR. Integration of Ligand Field Molecular Mechanics in Tinker. Journal of Chemical Information and Modeling. 55: 1282-90. PMID 25970002 DOI: 10.1021/Acs.Jcim.5B00098 |
0.457 |
|
| 2015 |
Margiotta N, Petruzzella E, Platts JA, Mutter ST, Deeth RJ, Ranaldo R, Papadia P, Marzilli PA, Marzilli LG, Hoeschele JD, Natile G. DNA fragment conformations in adducts with Kiteplatin. Dalton Transactions (Cambridge, England : 2003). 44: 3544-56. PMID 25144401 DOI: 10.1039/C4Dt01796J |
0.341 |
|
| 2014 |
Warren MR, Easun TL, Brayshaw SK, Deeth RJ, George MW, Johnson AL, Schiffers S, Teat SJ, Warren AJ, Warren JE, Wilson CC, Woodall CH, Raithby PR. Solid-state interconversions: unique 100 % reversible transformations between the ground and metastable states in single-crystals of a series of nickel(II) nitro complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 5468-77. PMID 24644042 DOI: 10.1002/Chem.201302053 |
0.379 |
|
| 2014 |
Houghton BJ, Deeth RJ. Spin-state energetics of Feii complexes - The continuing voyage through the density functional minefield European Journal of Inorganic Chemistry. 2014: 4573-4580. DOI: 10.1002/Ejic.201402253 |
0.379 |
|
| 2013 |
Ćendić M, Matović ZD, Deeth RJ. Molecular modeling for Cu(II)-aminopolycarboxylate complexes: structures, conformational energies, and ligand binding affinities. Journal of Computational Chemistry. 34: 2687-96. PMID 24105618 DOI: 10.1002/Jcc.23437 |
0.465 |
|
| 2013 |
Do H, Deeth RJ, Besley NA. Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins. The Journal of Physical Chemistry. B. 117: 8105-12. PMID 23773120 DOI: 10.1021/Jp404107J |
0.396 |
|
| 2013 |
Liu Z, Deeth RJ, Butler JS, Habtemariam A, Newton ME, Sadler PJ. Reduction of quinones by NADH catalyzed by organoiridium complexes. Angewandte Chemie (International Ed. in English). 52: 4194-7. PMID 23471835 DOI: 10.1002/Anie.201300747 |
0.365 |
|
| 2013 |
Matovi? ZD, Mileti? VD, ?endi? M, Meetsma A, Van Koningsbruggen PJ, Deeth RJ. Synthetic, crystallographic, and computational study of copper(II) complexes of ethylenediaminetetracarboxylate ligands Inorganic Chemistry. 52: 1238-1247. PMID 23330645 DOI: 10.1021/Ic301609T |
0.412 |
|
| 2013 |
Barry NPE, Deeth RJ, Clarkson GJ, Prokes I, Sadler PJ. 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. 42: 2580-2587. PMID 23223796 DOI: 10.1039/C2Dt32650G |
0.419 |
|
| 2013 |
C?endic? M, Matovic? ZD, Deeth RJ. Molecular modeling for Cu(II)-aminopolycarboxylate complexes: Structures, conformational energies, and ligand binding affinities Journal of Computational Chemistry. 34: 2687-2696. DOI: 10.1002/jcc.23437 |
0.304 |
|
| 2012 |
Handley CM, Deeth RJ. A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d(6) Fe(II) Complexes. Journal of Chemical Theory and Computation. 8: 194-202. PMID 26592881 DOI: 10.1021/Ct200584A |
0.384 |
|
| 2012 |
Tai HC, Zhao Y, Farrer NJ, Anastasi AE, Clarkson G, Sadler PJ, Deeth RJ. A computational approach to tuning the photochemistry of platinum(IV) anticancer agents. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 10630-42. PMID 22807241 DOI: 10.1002/Chem.201200782 |
0.435 |
|
| 2012 |
Betanzos-Lara S, Novakova O, Deeth RJ, Pizarro AM, Clarkson GJ, Liskova B, Brabec V, Sadler PJ, Habtemariam A. Bipyrimidine ruthenium(II) arene complexes: Structure, reactivity and cytotoxicity Journal of Biological Inorganic Chemistry. 17: 1033-1051. PMID 22791215 DOI: 10.1007/S00775-012-0917-9 |
0.421 |
|
| 2012 |
Tai HC, Brodbeck R, Kasparkova J, Farrer NJ, Brabec V, Sadler PJ, Deeth RJ. 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]. Inorganic Chemistry. 51: 6830-41. PMID 22668523 DOI: 10.1021/Ic3005745 |
0.334 |
|
| 2012 |
Howson SE, Chmel NP, Clarkson GJ, Deeth RJ, Simpson DH, Scott P. Jahn-Teller effects on π-stacking and stereoselectivity in the phenylethaniminopyridine tris-chelates Cu(NN')3(2+). Dalton Transactions (Cambridge, England : 2003). 41: 4477-83. PMID 22354352 DOI: 10.1039/C2Dt12378A |
0.472 |
|
| 2012 |
Soldevila-Barreda JJ, Bruijnincx PCA, Habtemariam A, Clarkson GJ, Deeth RJ, Sadler PJ. Improved catalytic activity of ruthenium-arene complexes in the reduction of NAD + Organometallics. 31: 5958-5967. DOI: 10.1021/Om3006307 |
0.406 |
|
| 2011 |
Brodbeck R, Deeth RJ. Extending ligand field molecular mechanics to modelling organometallic π-bonded systems: applications to ruthenium-arenes. Dalton Transactions (Cambridge, England : 2003). 40: 11147-55. PMID 21792446 DOI: 10.1039/C1Dt10794A |
0.484 |
|
| 2011 |
Howson SE, Allan LE, Chmel NP, Clarkson GJ, Deeth RJ, Faulkner AD, Simpson DH, Scott P. Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN')3(n+) (M = Mn, Fe, Co, Ni and Zn). Dalton Transactions (Cambridge, England : 2003). 40: 10416-33. PMID 21743936 DOI: 10.1039/C1Dt10588D |
0.397 |
|
| 2011 |
Crosby SH, Deeth RJ, Clarkson GJ, Rourke JP. Platinum(IV) centres with agostic interactions from either sp² or sp³ C-H bonds. Dalton Transactions (Cambridge, England : 2003). 40: 1227-9. PMID 21203612 DOI: 10.1039/C0Dt01428A |
0.372 |
|
| 2011 |
Thomas HR, Deeth RJ, Clarkson GJ, Rourke JP. Palladium(ii) agostic complex: Exchange of aryl?pd and alkyl?pd bonds Organometallics. 30: 5641-5648. DOI: 10.1021/Om200451V |
0.393 |
|
| 2010 |
Deeth RJ, Anastasi AE, Wilcockson MJ. An in silico design tool for Fe(II) spin crossover and light-induced excited spin state-trapped complexes. Journal of the American Chemical Society. 132: 6876-7. PMID 20433207 DOI: 10.1021/Ja1007323 |
0.413 |
|
| 2010 |
Deeth RJ, Diedrich C. Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations Journal of Biological Inorganic Chemistry. 15: 117-129. PMID 19690900 DOI: 10.1007/S00775-009-0577-6 |
0.355 |
|
| 2010 |
Crosby SH, Clarkson GJ, Deeth RJ, Rourke JP. Platinum(IV) DMSO complexes: Synthesis, isomerization, and agostic intermediates Organometallics. 29: 1966-1976. DOI: 10.1021/Om901087M |
0.437 |
|
| 2010 |
Deeth RJ. Molecular mechanics for transition metal centers. From coordination complexes to metalloproteins Advances in Inorganic Chemistry. 62: 1-39. DOI: 10.1016/S0898-8838(10)62001-6 |
0.484 |
|
| 2009 |
Anastasi AE, Deeth RJ. Capturing the Trans Influence in Low-Spin d(8) Square-Planar Platinum(II) Systems using Molecular Mechanics. Journal of Chemical Theory and Computation. 5: 2339-52. PMID 26616617 DOI: 10.1021/Ct9001569 |
0.494 |
|
| 2009 |
Van Rijt SH, Hebden AJ, Amaresekera T, Deeth RJ, Clarkson GJ, Parsons S, McGowan PC, Sadler PJ. Amide linkage isomerism as an activity switch for organometallic osmium and ruthenium anticancer complexes Journal of Medicinal Chemistry. 52: 7753-7764. PMID 19791745 DOI: 10.1021/Jm900731J |
0.349 |
|
| 2009 |
Bugarcic T, Habtemariam A, Deeth RJ, Fabbiani FPA, Parsons S, Sadler PJ. Ruthenium(ll) arene anticancer complexes with redox-active diamine ligands Inorganic Chemistry. 48: 9444-9453. PMID 19780621 DOI: 10.1021/Ic9013366 |
0.396 |
|
| 2009 |
Deeth RJ, Anastasi AE, Randell K. Ligand field torque: a pi-type electronic driving force for determining ligand rotational preferences. Dalton Transactions (Cambridge, England : 2003). 6007-12. PMID 19623401 DOI: 10.1039/B905154F |
0.448 |
|
| 2009 |
Wang F, Habtemariam A, van der Geer EP, Deeth RJ, Gould R, Parsons S, Sadler PJ. Synthesis, characterization, and reaction pathways for the formation of a GMP adduct of a cytotoxic thiocyanato ruthenium arene complex. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 14: 1065-76. PMID 19499253 DOI: 10.1007/S00775-009-0549-X |
0.394 |
|
| 2009 |
Mackay FS, Farrer NJ, Salassa L, Tai HC, Deeth RJ, Moggach SA, Wood PA, Parsons S, Sadler PJ. Synthesis, characterisation and photochemistry of Pt(IV) pyridyl azido acetato complexes. Dalton Transactions (Cambridge, England : 2003). 2315-25. PMID 19290364 DOI: 10.1039/B820550G |
0.375 |
|
| 2009 |
Deeth RJ, Anastasi A, Diedrich C, Randell K. Molecular modelling for transition metal complexes: Dealing with d-electron effects Coordination Chemistry Reviews. 253: 795-816. DOI: 10.1016/J.Ccr.2008.06.018 |
0.476 |
|
| 2008 |
Bugarcic T, Habtemariam A, Stepankova J, Heringova P, Kasparkova J, Deeth RJ, Johnstone RDL, Prescimone A, Parkin A, Parsons S, Brabec V, Sadler PJ. The contrasting chemistry and cancer cell cytotoxicity of bipyridine and bipyridinediol ruthenium(II) arene complexes Inorganic Chemistry. 47: 11470-11486. PMID 19007206 DOI: 10.1021/Ic801361M |
0.401 |
|
| 2008 |
Bentz A, Comba P, Deeth RJ, Kerscher M, Seibold B, Wadepohl H. 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. 47: 9518-27. PMID 18811152 DOI: 10.1021/Ic8011052 |
0.482 |
|
| 2008 |
Deeth RJ, Randell K. Ligand field stabilization and activation energies revisited: molecular modeling of the thermodynamic and kinetic properties of divalent, first-row aqua complexes. Inorganic Chemistry. 47: 7377-88. PMID 18652450 DOI: 10.1021/Ic800628J |
0.474 |
|
| 2008 |
Deeth RJ. 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. 47: 6711-6725. PMID 18597447 DOI: 10.1021/Ic800313S |
0.438 |
|
| 2008 |
Gott AL, Clarkson GJ, Deeth RJ, Hammond ML, Morton C, Scott P. Constrained geometry aminooxazolinate ligands giving chiral zirconium guanidinates; catalytic cyclohydroamination. Dalton Transactions (Cambridge, England : 2003). 2983-90. PMID 18493634 DOI: 10.1039/B803831G |
0.419 |
|
| 2008 |
Diedrich C, Deeth RJ. On the performance of ligand field molecular mechanics for model complexes containing the peroxido-bridged [Cu2O2]2+ center Inorganic Chemistry. 47: 2494-2506. PMID 18293917 DOI: 10.1021/Ic701803G |
0.475 |
|
| 2008 |
Bentz A, Comba P, Deeth RJ, Kerscher M, Seibold B, Wadepohl H. 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. 47: 9518-9527. DOI: 10.1021/ic8011052 |
0.322 |
|
| 2008 |
Deeth RJ, Randell K. Ligand field stabilization and activation energies revisited: Molecular modeling of the thermodynamic and kinetic properties of divalent, first-row aqua complexes Inorganic Chemistry. 47: 7377-7388. DOI: 10.1021/ic800628j |
0.308 |
|
| 2007 |
Hocking RK, Deeth RJ, Hambley TW. DFT study of the systematic variations in metal-ligand bond lengths of coordination complexes: the crucial role of the condensed phase. Inorganic Chemistry. 46: 8238-44. PMID 17764175 DOI: 10.1021/Ic701166P |
0.411 |
|
| 2007 |
Deeth RJ. Comprehensive molecular mechanics model for oxidized type I copper proteins: Active site structures, strain energies, and entatic bulging Inorganic Chemistry. 46: 4492-4503. PMID 17461575 DOI: 10.1021/Ic062399J |
0.405 |
|
| 2007 |
Peacock AF, Melchart M, Deeth RJ, Habtemariam A, Parsons S, Sadler PJ. Osmium(II) and ruthenium(II) arene maltolato complexes: rapid hydrolysis and nucleobase binding. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2601-13. PMID 17200926 DOI: 10.1002/Chem.200601152 |
0.416 |
|
| 2007 |
Newman CP, Deeth RJ, Clarkson GJ, Rourke JP. Synthesis of mixed NHC/L platinum(II) complexes: Restricted rotation of the NHC group Organometallics. 26: 6225-6233. DOI: 10.1021/Om700671Y |
0.447 |
|
| 2006 |
Deeth RJ. 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 Chemical Communications. 2551-2553. PMID 16779474 DOI: 10.1039/B604290B |
0.414 |
|
| 2006 |
Deeth RJ, Hearnshaw LJ. Molecular modelling of Jahn-Teller distortions in Cu(II)N6 complexes: elongations, compressions and the pathways in between. Dalton Transactions (Cambridge, England : 2003). 1092-100. PMID 16474895 DOI: 10.1039/B509274D |
0.46 |
|
| 2006 |
Westmoreland I, Munslow IJ, Clarke AJ, Clarkson G, Deeth RJ, Scott P. Expression of chirality in salicyloxazolinate complexes of zirconium Journal of Organometallic Chemistry. 691: 2228-2236. DOI: 10.1016/J.Jorganchem.2005.10.055 |
0.404 |
|
| 2006 |
Deeth RJ. A theoretical rationale for the formation, structure and spin state of pentacyanochromate(II) European Journal of Inorganic Chemistry. 2551-2555. DOI: 10.1002/Ejic.200600137 |
0.415 |
|
| 2005 |
Wang F, Habtemariam A, Van Der Geer EPL, Fernández R, Melchart M, Deeth RJ, Aird R, Guichard S, Fabbiani FPA, Lozano-Casal P, Oswald IDH, Jodrell DI, Parsons S, Sadler PJ. Controlling ligand substitution reactions of organometallic complexes: Tuning cancer cell cytotoxicity Proceedings of the National Academy of Sciences of the United States of America. 102: 18269-18274. PMID 16352726 DOI: 10.1073/Pnas.0505798102 |
0.371 |
|
| 2005 |
Deeth RJ, Hearnshaw LJ. Molecular modelling for coordination compounds: Cu(II)-amine complexes. Dalton Transactions (Cambridge, England : 2003). 3638-45. PMID 16258614 DOI: 10.1039/B507295F |
0.451 |
|
| 2005 |
Deeth RJ, Fey N, Williams-Hubbard B. DommiMOE: an implementation of ligand field molecular mechanics in the molecular operating environment. Journal of Computational Chemistry. 26: 123-30. PMID 15584081 DOI: 10.1002/Jcc.20137 |
0.667 |
|
| 2005 |
Deeth RJ, Fey N, Williams-Hubbard B. DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment Journal of Computational Chemistry. 26: 123-130. DOI: 10.1002/jcc.20137 |
0.586 |
|
| 2004 |
Crust EJ, Clarke AJ, Deeth RJ, Morton C, Scott P. Chiral metal architectures in aminopyridinato complexes of zirconium Dalton Transactions. 4050-4058. PMID 15558132 DOI: 10.1039/B413023E |
0.404 |
|
| 2004 |
Munslow IJ, Wade AR, Deeth RJ, Scott P. Aminooxazolinate; a chiral amidinate analogue. Chemical Communications (Cambridge, England). 2596-7. PMID 15543297 DOI: 10.1039/B409113B |
0.368 |
|
| 2004 |
Deeth RJ, Fey N. The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes. Journal of Computational Chemistry. 25: 1840-8. PMID 15389750 DOI: 10.1002/Jcc.20101 |
0.624 |
|
| 2004 |
Deeth RJ, Smith A, Brown JM. Electronic control of the regiochemistry in palladium-phosphine catalyzed intermolecular Heck reactions. Journal of the American Chemical Society. 126: 7144-51. PMID 15174886 DOI: 10.1021/Ja0315098 |
0.372 |
|
| 2004 |
Deeth RJ, Fey N. A molecular mechanics study of copper(II)-catalyzed asymmetric Diels-Alder reactions Organometallics. 23: 1042-1054. DOI: 10.1021/Om0343519 |
0.635 |
|
| 2004 |
Deeth RJ, Fey N. The performance of nonhybrid density functionals for calculating the structures and spin States of Fe(II) and Fe(III) complexes Journal of Computational Chemistry. 25: 1840-1848. DOI: 10.1002/jcc.20101 |
0.584 |
|
| 2004 |
Piquemal JP, Williams-Hubbard B, Fey N, Deeth RJ, Gresh N, Giessner-Prettre C. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF (vol 24, pg 1963, 2003) Journal of Computational Chemistry. 25: 308-308. DOI: 10.1002/Jcc.10415 |
0.639 |
|
| 2003 |
Piquemal JP, Williams-Hubbard B, Fey N, Deeth RJ, Gresh N, Giessner-Prettre C. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Journal of Computational Chemistry. 24: 1963-70. PMID 14531050 DOI: 10.1002/Jcc.10354 |
0.679 |
|
| 2003 |
Deeth RJ. Ligand field and density functional descriptions of the d-states and bonding in transition metal complexes. Faraday Discussions. 124: 379-91; discussion 3. PMID 14527227 DOI: 10.1039/B211341D |
0.459 |
|
| 2003 |
Deeth RJ, Bugg TDH. A density functional investigation of the extradiol cleavage mechanism in non-heme iron catechol dioxygenases Journal of Biological Inorganic Chemistry. 8: 409-418. PMID 12761662 DOI: 10.1007/S00775-002-0430-7 |
0.378 |
|
| 2003 |
Deeth RJ, Foulis DL, Williams-Hubbard BJ. Molecular mechanics for multiple spin states of transition metal complexes Journal of the Chemical Society. Dalton Transactions. 3949-3955. DOI: 10.1039/B305868A |
0.401 |
|
| 2002 |
Thapper A, Deeth RJ, Nordlander E. A density functional study of oxygen atom transfer reactions between biological oxygen atom donors and molybdenum(IV) bis(dithiolene) complexes. Inorganic Chemistry. 41: 6695-702. PMID 12470064 DOI: 10.1021/Ic020385H |
0.374 |
|
| 2002 |
Schmiedekamp AM, Dominic Ryan M, Deeth RJ. Six-coordinate Co2+ with H2O and NH3 ligands: Which spin state is more stable? Inorganic Chemistry. 41: 5733-5743. PMID 12401078 DOI: 10.1021/Ic0257930 |
0.349 |
|
| 2002 |
Deeth RJ, Foulis DL. Analytical derivatives, π bonding and d-s mixing in the ligand field molecular mechanics methody Physical Chemistry Chemical Physics. 4: 4292-4297. DOI: 10.1039/B203815C |
0.423 |
|
| 2002 |
Rourke JP, Stringer G, Chow P, Deeth RJ, Yufit DS, Howard JAK, Marder TB. Mechanism of formation of [(PMe3)3Rh(-C≡C-R)2(H)] via C-H oxidative addition: Isomerization, alkyne exchange, and hydride replacement Organometallics. 21: 429-437. DOI: 10.1021/Om010685R |
0.304 |
|
| 2001 |
Munslow IJ, Gillespie KM, Deeth RJ, Scott P. Bidentate carbenoid ester coordination in ruthenium(II) Schiff-base complexes leading to excellent levels of diastereo- and enantioselectivity in catalytic alkene cyclopropanation. Chemical Communications (Cambridge, England). 1638-9. PMID 12240420 DOI: 10.1039/B104964J |
0.411 |
|
| 2001 |
Deeth RJ. A combined ligand field and density functional theory study of the structural and spectroscopic properties of [Cu(dien)2]2+ Journal of the Chemical Society, Dalton Transactions. 614-620. DOI: 10.1039/B008720N |
0.453 |
|
| 2001 |
Davies IW, Wu J, Marcoux JF, Taylor M, Hughes D, Reider PJ, Deeth RJ. Experimental and theoretical studies on the oxidative addition of palladium(0) to β-chlorovinamidinium salts Tetrahedron. 57: 5061-5066. DOI: 10.1016/S0040-4020(01)00350-7 |
0.308 |
|
| 2001 |
Deeth RJ. A density functional study of the structures, vibrations and bond energies of dinitrogen phosphine complexes of the first transition series Journal of Organometallic Chemistry. 635: 165-172. DOI: 10.1016/S0022-328X(01)01076-2 |
0.352 |
|
| 2001 |
Deeth RJ. The ligand field molecular mechanics model and the stereoelectronic effects of d and s electrons Coordination Chemistry Reviews. 212: 11-34. DOI: 10.1016/S0010-8545(00)00354-4 |
0.484 |
|
| 2001 |
Hii KK, Claridge TDW, Brown JM, Smith A, Deeth RJ. The intermolecular asymmetric Heck reaction: Mechanistic and computational studies Helvetica Chimica Acta. 84: 3043-3056. DOI: 10.1002/1522-2675(20011017)84:10<3043::Aid-Hlca3043>3.0.Co;2-V |
0.343 |
|
| 2000 |
Bendix J, Deeth RJ, Weyhermüller T, Bill E, Wieghardt K. Molecular and electronic structure of nitridocyanometalates of chromium(V) and manganese(V): a combined experimental and DFT study. Inorganic Chemistry. 39: 930-8. PMID 12526371 DOI: 10.1021/Ic990971J |
0.372 |
|
| 2000 |
Gröning O, Sargeson AM, Deeth RJ, Elding LI. 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. Inorganic Chemistry. 39: 4286-94. PMID 11196924 DOI: 10.1021/Ic000320J |
0.435 |
|
| 2000 |
Wendt OF, Deeth RJ, Elding LI. Kinetic and computational study of dissociative substitution and phosphine exchange at tetrahedrally distorted cis-Pt(SiMePh2)2(PMe2Ph)2. Inorganic Chemistry. 39: 5271-6. PMID 11154585 DOI: 10.1021/Ic000492G |
0.373 |
|
| 2000 |
Cameron TS, Deeth RJ, Dionne I, Du H, Jenkins HD, Krossing I, Passmore J, Roobottom HK. Bonding, structure, and energetics of gaseous E8(2+) and of solid E8(AsF6)2 (E = S, Se). Inorganic Chemistry. 39: 5614-31. PMID 11151362 DOI: 10.1021/Ic990760E |
0.308 |
|
| 2000 |
Clark AJ, De Campo F, Deeth RJ, Filik RP, Gatard S, Hunt NA, Lastécouères D, Thomas GH, Verlhac JB, Wongtap H. Atom transfer radical cyclisations of activated and unactivated N-allylhaloacetamides and N-homoallylhaloacetamides using chiral and non-chiral copper complexes Journal of the Chemical Society, Perkin Transactions 1. 671-680. DOI: 10.1039/A909666C |
0.351 |
|
| 2000 |
Cave GWV, Fanizzi FP, Deeth RJ, Errington W, Rourke JP. C-H Activation Induced by Water. Monocyclometalated to Dicyclometalated: C∧N∧C Tridentate Platinum Complexes Organometallics. 19: 1355-1364. DOI: 10.1021/Om9910423 |
0.328 |
|
| 1999 |
Thapper A, Deeth RJ, Nordlander E. Computer Modeling of the Oxygen-atom Transfer Reaction between Hydrogen Sulfite and a Molybdenum(VI) Dioxo Complex. Inorganic Chemistry. 38: 1015-1018. PMID 11670876 DOI: 10.1021/Ic980646G |
0.313 |
|
| 1999 |
Deeth IW, Deeth RJ, Larsen RD, Reider PJ. A CLFSE/MM study on the role of ligand bite-angle in Cu(II)-catalyzed Diels-Alder reactions Tetrahedron Letters. 40: 1233-1236. DOI: 10.1016/S0040-4039(98)02596-9 |
0.41 |
|
| 1998 |
Willey GR, Woodman TJ, Deeth RJ, Errington W. Tetrahydrofuran (THF) solvates of tin (IV) halides: Crystal structures of trans-SnX 4(THF) 2 where X = Cl, Br. molecular modelling of the cis/trans isomers of SnX 4(THF) 2 Main Group Metal Chemistry. 21: 583-591. DOI: 10.1515/Mgmc.1998.21.10.583 |
0.317 |
|
| 1997 |
Deeth RJ. Soft cobalt(III) centres: Electronic levelling in [CoX3(AH3)2] (X = Cl, Br or I; a = P, As or Sb) Journal of the Chemical Society - Dalton Transactions. 4203-4207. DOI: 10.1039/A705370C |
0.434 |
|
| 1997 |
Bray MR, Deeth RJ. Computer modelling of electron paramagnetic resonance-active molybdenum(V) species in xanthine oxidase Journal of the Chemical Society - Dalton Transactions. 4005-4009. DOI: 10.1039/A704458E |
0.344 |
|
| 1997 |
Deeth RJ, Paget VJ. Molecular mechanics calculations on imine and mixed-ligand systems of CoIII, NiII and CuII Journal of the Chemical Society - Dalton Transactions. 537-546. DOI: 10.1039/A606381K |
0.443 |
|
| 1997 |
Deeth RJ, Jenkins HDB. A density functional and thermochemical study of M-X bond lengths and energies in [MX6]2- complexes: LDA versus Becke88/Perdew86 gradient-corrected functionals Journal of Physical Chemistry A. 101: 4793-4798. DOI: 10.1021/Jp970374N |
0.332 |
|
| 1997 |
Bray MR, Deeth RJ, Paget VJ, Sheen PD. The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal-ligand distances in Werner-type and organometallic complexes International Journal of Quantum Chemistry. 61: 85-91. DOI: 10.1002/(Sici)1097-461X(1997)61:1<85::Aid-Qua10>3.0.Co;2-5 |
0.37 |
|
| 1996 |
Bray MR, Deeth RJ. A Density Functional Study of Active Site Models for Xanthine Oxidase. Inorganic Chemistry. 35: 5720-5724. PMID 11666767 DOI: 10.1021/Ic960135Z |
0.374 |
|
| 1996 |
Deeth RJ, Elding LI. 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)]. Inorganic Chemistry. 35: 5019-5026. PMID 11666709 DOI: 10.1021/Ic950335V |
0.303 |
|
| 1996 |
Butters C, Carr N, Deeth RJ, Green M, Green SM, Mahon MF. Synthesis and reactivity of η3-γ-lactonyl complexes of molybdenum; crystal structures of [Mo{η3-OC(O)CHCHCH}(CO)2(η-C5Me5)], [Mo{η-2PhCH2NHCHCHCH(CO2H)}(CO)2(η5-C9H7)] and [Mo{η3-OC(O)CHCHCHCO}(NCMe)(CO)(η-C5H5)] Journal of the Chemical Society-Dalton Transactions. 2299-2308. DOI: 10.1039/Dt9960002299 |
0.352 |
|
| 1996 |
Carfagna C, Carr N, Deeth RJ, Dossett SJ, Green M, Mahon MF, Vaughan C. Synthesis and reactivity of η2(4e)-alkyne and η2(3e)-vinyl complexes of rhenium Journal of the Chemical Society - Dalton Transactions. 415-430. DOI: 10.1039/Dt9960000415 |
0.321 |
|
| 1996 |
Tinkler S, Deeth RJ, Duncalf DJ, McCamley A. Polymerisation of ethene by the novel titanium complex [Ti(Me3SiNCH2CH2NSiMe3)Cl 2]; a metallocene analogue Chemical Communications. 2623-2624. DOI: 10.1039/Cc9960002623 |
0.389 |
|
| 1996 |
Deeth RJ. Transition state symmetries and theoretical activation enthalpies for chloride exchange at planar [PdCl4]2- Chemical Physics Letters. 261: 45-50. DOI: 10.1016/0009-2614(96)00875-5 |
0.339 |
|
| 1995 |
Carfagna C, Deeth RJ, Green M, Mahon MF, McInnes JM, Pellegrini S, Woolhouse CB. Deprotonation of η2(4e)-bonded alkynes as a pathway to σ,η2(3e)-prop-2-ynyl, η5-pentadienyl and η4-trans-1,3-diene substituted molybdenum complexes Journal of the Chemical Society, Dalton Transactions. 3975-3985. DOI: 10.1039/Dt9950003975 |
0.389 |
|
| 1995 |
Deeth RJ. Is the ground state of [RuO4]2- exceptional? Journal of the Chemical Society, Dalton Transactions. 1537-1542. DOI: 10.1039/Dt9950001537 |
0.319 |
|
| 1995 |
Armstrong EM, Collison D, Deeth RJ, Garner CD. Discrete variational Xα studies of the electronic structure of amavadin Journal of the Chemical Society, Dalton Transactions. 191-195. DOI: 10.1039/Dt9950000191 |
0.372 |
|
| 1995 |
Deeth RJ, Langford SA. Metal-dinitrogen σ- and π-bonding roles in [Fe(dmpe)2H(N2)]+, [Fe(depe)2(N2)] and trans-[V(dmpe)2(N2)2]- (dmpe = Me2PCH2CH2PMe2, depe = Et2PCH2CH2PEt2) Journal of the Chemical Society, Dalton Transactions. 1-4. DOI: 10.1039/Dt9950000001 |
0.377 |
|
| 1995 |
Deeth RJ, Dossett SJ, Green M, Mahon MF, Rumble SJ. The formation and structural characterisation of the transoid- η4(5e)-butadienyl ligand; Evidence for a 'bent' rhenium-carbon bond Journal of the Chemical Society, Chemical Communications. 593-595. DOI: 10.1039/C39950000593 |
0.32 |
|
| 1995 |
Burton VJ, Deeth RJ. Molecular modelling for copper(II) centres Journal of the Chemical Society, Chemical Communications. 573-574. DOI: 10.1039/C39950000573 |
0.43 |
|
| 1995 |
Burton VJ, Deeth RJ, Kemp CM, Gilbert PJ. Molecular mechanics for coordination complexes: The impact of adding d-electron stabilization energies Journal of the American Chemical Society. 117: 8407-8415. DOI: 10.1021/Ja00137A014 |
0.344 |
|
| 1994 |
Dibble TS, Francisco JS, Deeth RJ, Hand MR, Williams IH. Complete active space self-consistent field and density functional study of FNO The Journal of Chemical Physics. 100: 459-463. DOI: 10.1063/1.466960 |
0.315 |
|
| 1994 |
Deeth RJ, Sheen PD. Theoretical vibrational energies of [crO4]2-, [mnO4]2- and [feO4]2- Journal of the Chemical Society, Faraday Transactions. 90: 3237-3240. DOI: 10.1039/Ft9949003237 |
0.318 |
|
| 1994 |
Bamber M, Conole GC, Deeth RJ, Froom SFT, Green M. Reactions of co-ordinated ligands. Part 58. The reaction of dimolybdenum μ-σ:η2-(4e)-vinylidene complexes with proton sources and diazomethane; Synthesis and crystal structure of the Mo≡Mo bonded complex [Mo2{μ-σ:η2-CH2C(Ph)CH 2}(CO)3(η-C5H5).. Journal of the Chemical Society, Dalton Transactions. 3569-3579. DOI: 10.1039/Dt9940003569 |
0.336 |
|
| 1994 |
Deeth RJ, Field CN. A computational study of metal-dinitrogen co-ordination Journal of the Chemical Society, Dalton Transactions. 1943-1948. DOI: 10.1039/Dt9940001943 |
0.341 |
|
| 1993 |
Deeth RJ. Density functional study of the tetraoxometallates of CrVI, MnVI and FeVI Journal of the Chemical Society, Faraday Transactions. 89: 3745-3749. DOI: 10.1039/Ft9938903745 |
0.366 |
|
| 1993 |
Deeth RJ. The trans influence in [Rh(Ph3)3Cl]: A density functional theory study Journal of the Chemical Society, Dalton Transactions. 3711-3713. DOI: 10.1039/Dt9930003711 |
0.355 |
|
| 1993 |
Deeth RJ. Impact on ligand-field theory of the real ground state for CuCl2 Journal of the Chemical Society, Dalton Transactions. 1061-1064. DOI: 10.1039/Dt9930001061 |
0.464 |
|
| 1993 |
Deeth RJ. Theoretical molecular structures and vibrational frequencies for the dioxodihalides of chromium(VI) and molybdenum(VI) Journal of Physical Chemistry. 97: 11625-11627. DOI: 10.1021/J100147A011 |
0.345 |
|
| 1992 |
Benyunes SA, Deeth RJ, Fries A, Green M, McPartlin M, Nation CBM. Reactions of co-ordinated ligands. Part 54. Synthesis of (1,2,3-η)-trans-butadienyl complexes by deprotonation or desilylation of cationic molybdenum 1,3-diene complexes; formation of η4-vinylketene complexes and crystal structures of [Mo{(1,2,3-η)-trans-CH2CHC=CH2}(CO) 2(η-C5Me5)].. Journal of the Chemical Society, Dalton Transactions. 3453-3465. DOI: 10.1039/Dt9920003453 |
0.387 |
|
| 1992 |
Stratemeier H, Hitchman MA, Deeth RJ, Hoppe R. Electronic and electron paramagnetic resonance spectra and metal-ligand bonding of VF4 Journal of the Chemical Society, Dalton Transactions. 3419-3421. DOI: 10.1039/Dt9920003419 |
0.383 |
|
| 1992 |
Deeth RJ, Kemp CM. d-d spectral assignments in tetragonal nickel(II) complexes Journal of the Chemical Society, Dalton Transactions. 2013-2017. DOI: 10.1039/Dt9920002013 |
0.441 |
|
| 1992 |
Deeth RJ, Molloy KC, Mahon MF, Whittaker S. Organotin mediated cycloaddition reactions: a re-investigation of the reaction between organotin azides and isothiocyanates Journal of Organometallic Chemistry. 430: 25-35. DOI: 10.1016/0022-328X(92)80092-C |
0.334 |
|
| 1991 |
Deeth RJ. Local density discrete variational Xα calculations on transition-metal oxycation complexes: d-d and charge-transfer spectra of molybdenyl species Journal of the Chemical Society, Dalton Transactions. 1895-1900. DOI: 10.1039/Dt9910001895 |
0.362 |
|
| 1991 |
Deeth RJ. Electronic structures and d - d spectra of vanadium(IV) and VO2+ complexes: Discrete variational Xα calculations Journal of the Chemical Society, Dalton Transactions. 1467-1477. DOI: 10.1039/Dt9910001467 |
0.392 |
|
| 1991 |
Brisdon BJ, Deeth RJ, Hodson AGW, Kemp CM, Mahon MF, Molloy KC. Synthetic and molecular orbital study of .eta.3(3e)-butadienyl complexes of molybdenum Organometallics. 10: 1107-1115. DOI: 10.1021/Om00050A049 |
0.311 |
|
| 1990 |
Chandler GS, Deeth RJ, Figgis BN, Phillips RA. Theoretical versus experimental charge and spin-density distributions in trans-[Ni(NH3)4(NO2)2] Journal of the Chemical Society, Dalton Transactions. 1417-1427. DOI: 10.1039/Dt9900001417 |
0.393 |
|
| 1990 |
Deeth RJ. Discrete variational Xα calculations of the spectra of chlorocuprate(II) complexes: A detailed comparison with experiment and the cellular ligand field model Journal of the Chemical Society, Dalton Transactions. 355-363. DOI: 10.1039/Dt9900000355 |
0.358 |
|
| 1987 |
Deeth RJ, Gerloch M. Ligand fields from misdirected valency. 3. Ligand hybridization in tetragonal-octahedral nickel(II) thiocyanates Inorganic Chemistry. 26: 2582-2585. DOI: 10.1021/Ic00263A006 |
0.425 |
|
| 1987 |
Deeth RJ, Duer MJ, Gerloch M. Ligand fields from misdirected valency. 2. Bent bonding in copper(II) acetylacetonates Inorganic Chemistry. 26: 2578-2582. DOI: 10.1021/Ic00263A005 |
0.422 |
|
| 1987 |
Deeth RJ, Duer MJ, Gerloch M. Ligand fields from misdirected valency. 1. Lone-pair contributions in planar cobalt(II) Schiff-base complexes Inorganic Chemistry. 26: 2573-2578. DOI: 10.1021/Ic00263A004 |
0.452 |
|
| 1986 |
Deeth RJ, Gerloch M. A cellular ligand-field study of the CuCl4 2- ion in Cs2[CuCl4] Journal of the Chemical Society, Dalton Transactions. 1531-1534. DOI: 10.1039/Dt9860001531 |
0.434 |
|
| 1986 |
Deeth RJ, Hitchman MA. Factors influencing Jahn-Teller distortions in six-coordinate copper(II) and low-spin nickel(II) complexes Inorganic Chemistry. 25: 1225-1233. DOI: 10.1021/Ic00228A031 |
0.381 |
|
| 1986 |
DEETH RJ, GERLOCH M. ChemInform Abstract: A Cellular Ligand-field Study of the CuCl42-Ion in Cs2(CuCl4) Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198648003 |
0.327 |
|
| 1985 |
Deeth RJ, Gerloch M. Redirected ligand-field analysis. 3. A basis for parameter transferability and noncylindrical π bonding in chlorocuprates Inorganic Chemistry. 24: 1754-1758. DOI: 10.1021/Ic00206A008 |
0.378 |
|
| 1984 |
Deeth RJ, Gerloch M. Redirected ligand-field analysis. 2. Asymmetric chelation in trigonal-bipyramidal copper(II) complexes Inorganic Chemistry. 23: 3853-3861. DOI: 10.1021/Ic00192A006 |
0.444 |
|
| 1984 |
Deeth RJ, Gerloch M. Redirected ligand-field analysis. 1. Ligand fields of coordination voids and "semicoordination" in copper(II) complexes Inorganic Chemistry. 23: 3846-3853. DOI: 10.1002/Chin.198510010 |
0.44 |
|
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