John E McGrady

John E McGrady

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John E McGrady

Publications by authors named "John E McGrady"

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Structural isomerism in the [(Ni@Sn)In(Ni@Sn)] Zintl ion.

Dalton Trans 2019 Nov 7;48(42):15888-15895. Epub 2019 Oct 7.

Department of Chemistry, University of Oxford, Oxford, OX1 3QZ, UK.

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http://dx.doi.org/10.1039/c9dt03008eDOI Listing
November 2019

Pressure-Induced Transitions in the 1-Dimensional Vanadium Oxyhydrides SrVOH and SrVOH, and Comparison to 2-Dimensional SrVOH.

Inorg Chem 2019 Nov 28;58(22):15393-15400. Epub 2019 Oct 28.

Department of Chemistry , University of Oxford , South Parks Road , Oxford OX1 3QR , U.K.

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http://dx.doi.org/10.1021/acs.inorgchem.9b02459DOI Listing
November 2019

Hydrofunctionalisation of an Aromatic Triphosphabenzene.

Chemistry 2019 Sep 3;25(54):12507-12511. Epub 2019 Sep 3.

School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK.

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http://dx.doi.org/10.1002/chem.201903229DOI Listing
September 2019

Structure and Bonding in [Sb@In Sb ] and [Sb@In Sb ].

Angew Chem Int Ed Engl 2019 Jun 13;58(25):8367-8371. Epub 2019 May 13.

School of Materials Science and Engineering, State Key Laboratory of Elemento-Organic Chemistry, Tianjin Key Lab for Rare Earth Materials and Applications, Centre for Rare earth and inorganic functional materials, Nankai University, Tianjin, 300350, China.

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http://dx.doi.org/10.1002/anie.201904109DOI Listing
June 2019

Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding.

Phys Chem Chem Phys 2019 Jun;21(25):13686-13695

Department of Chemistry, University of Oxford, OX1 3QZ, UK.

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http://xlink.rsc.org/?DOI=C9CP01841G
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http://dx.doi.org/10.1039/c9cp01841gDOI Listing
June 2019

B(C F ) -Enabled Synthesis of a Cyclic cis-Arsaphosphene.

Chemistry 2019 Apr 27;25(21):5445-5450. Epub 2019 Mar 27.

Department of Chemistry, University of Oxford, Chemistry Research Laboratory, 12 Mansfield Road, Oxford, OX1 3TA, UK.

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https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.2019010
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http://dx.doi.org/10.1002/chem.201901022DOI Listing
April 2019

Synthesis and structure of a family of rhodium polystannide clusters [Rh@Sn], [Rh@Sn], [Rh@Sn] and the first triply-fused stannide, [Rh@Sn].

Chem Sci 2019 Apr 11;10(16):4394-4401. Epub 2019 Mar 11.

School of Materials Science and Engineering & National Institute for Advanced Materials , Tianjin Key Lab for Rare Earth Materials and Applications , Center for Rare Earth and Inorganic Functional Materials , State Key Laboratory of Elemento-Organic Chemistry , Nankai University , Tianjin 300350 , China . Email: ; http://zhongmingsun.weebly.com.

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http://dx.doi.org/10.1039/c8sc03948hDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6472436PMC
April 2019

Synthesis, Structure, and Properties of the Layered Oxide Chalcogenides SrCuOCuS and SrCuOCuSe.

Inorg Chem 2018 Dec 27;57(24):15379-15388. Epub 2018 Nov 27.

Department of Chemistry, Inorganic Chemistry Laboratory , University of Oxford , South Parks Road , Oxford OX1 3QR , U.K.

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http://pubs.acs.org/doi/10.1021/acs.inorgchem.8b02698
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http://dx.doi.org/10.1021/acs.inorgchem.8b02698DOI Listing
December 2018

SrFeIrO: Square-Planar Ir(II) in an Extended Oxide.

Inorg Chem 2018 Nov 9;57(21):13577-13585. Epub 2018 Oct 9.

Department of Chemistry , University of Oxford, Inorganic Chemistry Laboratory , South Parks Road , Oxford OX1 3QR , U.K.

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http://pubs.acs.org/doi/10.1021/acs.inorgchem.8b02198
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http://dx.doi.org/10.1021/acs.inorgchem.8b02198DOI Listing
November 2018

Temperature dependence of the spin state and geometry in tricobalt paddlewheel complexes with halide axial ligands.

Dalton Trans 2018 Nov;47(46):16798-16806

CNRS, CRPP, UMR 5031, 33600 Pessac, France. and Univ. of Bordeaux, CRPP, UMR 5031, F-33600 Pessac, France.

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http://xlink.rsc.org/?DOI=C8DT03833C
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http://dx.doi.org/10.1039/c8dt03833cDOI Listing
November 2018

Redox-Dependent Metal-Metal Bonding in Trinuclear Metal Chains: Probing the Transition from Covalent Bonding to Exchange Coupling.

Chemistry 2018 Apr 28;24(20):5309-5318. Epub 2017 Dec 28.

Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QZ, UK.

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http://doi.wiley.com/10.1002/chem.201704727
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http://dx.doi.org/10.1002/chem.201704727DOI Listing
April 2018

LaSr NiRuO H : A 4d Transition-Metal Oxide-Hydride Containing Metal Hydride Sheets.

Angew Chem Int Ed Engl 2018 04 23;57(18):5025-5028. Epub 2018 Mar 23.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, OX1 3QR, UK.

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http://dx.doi.org/10.1002/anie.201800989DOI Listing
April 2018

Extreme Sensitivity of a Topochemical Reaction to Cation Substitution: SrVOH versus SrVTi OH.

Inorg Chem 2018 Mar 13;57(5):2890-2898. Epub 2018 Feb 13.

Inorganic Chemistry Laboratory, Department of Chemistry , University of Oxford , South Parks Road , Oxford OX1 3QR , United Kingdom.

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http://dx.doi.org/10.1021/acs.inorgchem.8b00026DOI Listing
March 2018

Reactivity Studies of [Co@Sn] with Transition Metal Reagents: Bottom-Up Synthesis of Ternary Functionalized Zintl Clusters.

Inorg Chem 2018 Mar 7;57(6):3025-3034. Epub 2018 Mar 7.

State Key Laboratory of Rare Earth Resource Utilization , Changchun Institute of Applied Chemistry, Chinese Academy of Sciences , 5625 Renmin Street , Changchun , Jilin 130022 , China.

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http://pubs.acs.org/doi/10.1021/acs.inorgchem.7b02620
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http://dx.doi.org/10.1021/acs.inorgchem.7b02620DOI Listing
March 2018

Oxidative Addition, Transmetalation, and Reductive Elimination at a 2,2'-Bipyridyl-Ligated Gold Center.

J Am Chem Soc 2018 03 19;140(12):4440-4445. Epub 2018 Mar 19.

School of Chemistry , University of Bristol , Bristol , BS8 1TS , United Kingdom.

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http://dx.doi.org/10.1021/jacs.8b01411DOI Listing
March 2018

The structural landscape in 14-vertex clusters of silicon, M@Si: when two bonding paradigms collide.

Dalton Trans 2017 Sep;46(35):11636-11644

Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.

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http://xlink.rsc.org/?DOI=C7DT02257C
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http://dx.doi.org/10.1039/c7dt02257cDOI Listing
September 2017

A Redox-Induced Spin-State Cascade in a Mixed-Valent Fe (μ -O) Triangle.

Angew Chem Int Ed Engl 2017 01 5;56(2):582-586. Epub 2016 Dec 5.

Department of Chemistry and Biochemistry and the Biomedical Sciences Institute, Florida International University, 11200 SW 8th Street, Miami, FL, 33199, USA.

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http://dx.doi.org/10.1002/anie.201610534DOI Listing
January 2017

Coupled Electronic and Magnetic Phase Transition in the Infinite-Layer Phase LaSrNiRuO4.

Inorg Chem 2016 Sep 12;55(17):9012-6. Epub 2016 Aug 12.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford , South Parks Road, Oxford OX1 3QR, United Kingdom.

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http://dx.doi.org/10.1021/acs.inorgchem.6b01484DOI Listing
September 2016

Biradical character in the ground state of [Mn@Si12](+): a DFT and CASPT2 study.

Phys Chem Chem Phys 2016 Sep 15;18(34):24006-14. Epub 2016 Aug 15.

Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1039/c6cp03534eDOI Listing
September 2016

Probing the Structure, Dynamics, and Bonding of Coinage Metal Complexes of White Phosphorus.

Chemistry 2016 Apr 25;22(15):5397-403. Epub 2016 Feb 25.

School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK.

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http://dx.doi.org/10.1002/chem.201505031DOI Listing
April 2016

Ambient-Temperature Synthesis of 2-Phosphathioethynolate, PCS, and the Ligand Properties of ECX (E = N, P; X = O, S).

Eur J Inorg Chem 2016 Feb 4;2016(5):639-648. Epub 2015 Nov 4.

Department of Chemistry, University of Oxford, Chemistry Research Laboratory 12 Mansfield Road, Oxford OX1 3TA, UK, http://research.chem.ox.ac.uk/jose-goicoechea.aspx.

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http://dx.doi.org/10.1002/ejic.201501075DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4845559PMC
February 2016

A trigonal prismatic Cu6-pyrazolato complex containing a μ6-F ligand.

Dalton Trans 2015 Dec 13;44(47):20685-91. Epub 2015 Nov 13.

Department of Chemistry and Biochemistry, Florida International University, 11200 SW 8th ST, Miami, FL, USA33199.

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http://dx.doi.org/10.1039/c5dt03892hDOI Listing
December 2015

On the structural landscape in endohedral silicon and germanium clusters, M@Si12 and M@Ge12.

Dalton Trans 2015 Apr;44(15):6755-66

Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QR, UK.

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http://dx.doi.org/10.1039/c4dt03573aDOI Listing
April 2015

How Formaldehyde Inhibits Hydrogen Evolution by [FeFe]-Hydrogenases: Determination by ¹³C ENDOR of Direct Fe-C Coordination and Order of Electron and Proton Transfers.

J Am Chem Soc 2015 Apr 14;137(16):5381-9. Epub 2015 Apr 14.

†Inorganic Chemistry Laboratory and ‡Centre for Advanced Electron Spin Resonance, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QR, United Kingdom.

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http://dx.doi.org/10.1021/ja513074mDOI Listing
April 2015

Hydrogen activation by an aromatic triphosphabenzene.

J Am Chem Soc 2014 Sep 10;136(38):13453-7. Epub 2014 Sep 10.

Department of Chemistry, University of Toronto , 80 St. George Street, Toronto, Ontario, Canada M5S 3H6.

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http://dx.doi.org/10.1021/ja5077525DOI Listing
September 2014

Double exchange in a mixed-valent octanuclear iron cluster, [Fe8(μ4-O)4(μ-4-Cl-pz)12Cl4](-).

Dalton Trans 2014 Aug 25;43(29):11269-76. Epub 2014 Mar 25.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, UK.

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http://dx.doi.org/10.1039/c4dt00020jDOI Listing
August 2014

Synthesis and characterization of [Ru@Ge12]3-: an endohedral 3-connected cluster.

J Am Chem Soc 2014 Jan 14;136(4):1210-3. Epub 2014 Jan 14.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford , Oxford, OX1 3QR, United Kingdom.

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http://pubs.acs.org/doi/10.1021/ja411280v
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http://dx.doi.org/10.1021/ja411280vDOI Listing
January 2014

Redox noninnocence in coordinated 2-(arylazo)pyridines: steric control of ligand-based redox processes in cobalt complexes.

Inorg Chem 2013 Dec 21;52(24):14040-9. Epub 2013 Nov 21.

Department of Inorganic Chemistry, Indian Association for the Cultivation of Science , Kolkata 700 032, India.

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http://dx.doi.org/10.1021/ic4018079DOI Listing
December 2013

A polycyclic borazine radical cation: [1,2-B2{1,2-(MeN)2C6H4}2]˙(+).

Chem Commun (Camb) 2013 Nov;49(88):10364-6

University of Bristol, School of Chemistry, Bristol, BS8 1TS, UK.

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http://xlink.rsc.org/?DOI=c3cc44990d
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http://dx.doi.org/10.1039/c3cc44990dDOI Listing
November 2013

Can heterometallic 1-dimensional chains support current rectification?

Chem Commun (Camb) 2013 Oct 2;49(80):9116-8. Epub 2013 Sep 2.

Inorganic Chemistry Laboratory and Department of Chemistry, South Parks Road, Oxford, OX1 3QR, UK.

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http://dx.doi.org/10.1039/c3cc45063eDOI Listing
October 2013

Structural trends in ten-vertex endohedral clusters, M@E(10) and the synthesis of a new member of the family, [Fe@Sn10]3-.

Dalton Trans 2013 Sep 29;42(34):12120-9. Epub 2013 Apr 29.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, UK.

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http://dx.doi.org/10.1039/c3dt50643fDOI Listing
September 2013

Tuning affinity and reversibility for O2 binding in dinuclear Co(II) complexes.

Dalton Trans 2013 Jul 22;42(27):9921-9. Epub 2013 May 22.

Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense M, Denmark.

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http://dx.doi.org/10.1039/c3dt50617gDOI Listing
July 2013

SrFe0.5Ru0.5O2: square-planar Ru2+ in an extended oxide.

J Am Chem Soc 2013 Feb 28;135(5):1838-44. Epub 2013 Jan 28.

Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QR, United Kingdom.

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http://dx.doi.org/10.1021/ja309798eDOI Listing
February 2013

An aqueous non-heme Fe(IV)oxo complex with a basic group in the second coordination sphere.

Chem Commun (Camb) 2012 Nov 2;48(88):10880-2. Epub 2012 Oct 2.

Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense M, Denmark.

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http://orbit.dtu.dk/files/12790276/rsc.pdf
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http://xlink.rsc.org/?DOI=c2cc35746a
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http://dx.doi.org/10.1039/c2cc35746aDOI Listing
November 2012

A homologous series of first-row transition-metal complexes of 2,2'-bipyridine and their ligand radical derivatives: trends in structure, magnetism, and bonding.

Inorg Chem 2012 Nov 30;51(22):12301-12. Epub 2012 Oct 30.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford , South Parks Road, Oxford OX1 3QR, U.K.

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http://dx.doi.org/10.1021/ic301587fDOI Listing
November 2012

[Co(η5-P5){η2-P2H(mes)}]2-: a phospha-organometallic complex obtained by the transition-metal-mediated activation of the heptaphosphide trianion.

Angew Chem Int Ed Engl 2012 Sep 29;51(36):9097-100. Epub 2012 Jul 29.

Department of Chemistry, University of Oxford, Oxford, UK.

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http://dx.doi.org/10.1002/anie.201203980DOI Listing
September 2012

Inhibition of [FeFe]-hydrogenases by formaldehyde and wider mechanistic implications for biohydrogen activation.

J Am Chem Soc 2012 May 18;134(17):7553-7. Epub 2012 Apr 18.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, United Kingdom.

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http://dx.doi.org/10.1021/ja302096rDOI Listing
May 2012

Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters.

Dalton Trans 2012 Apr 29;41(15):4618-25. Epub 2012 Feb 29.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, UK.

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http://dx.doi.org/10.1039/c2dt12057gDOI Listing
April 2012

Switching on oxygen activation by cobalt complexes of pentadentate ligands.

Dalton Trans 2011 Oct 24;40(40):10698-707. Epub 2011 Aug 24.

Department of Physics and Chemistry, University of Southern Denmark, Campusvej 55, 5230, Odense M, Denmark.

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http://dx.doi.org/10.1039/c1dt10594aDOI Listing
October 2011

A highly distorted open-shell endohedral Zintl cluster: [Mn@Pb12]3-.

Inorg Chem 2011 Sep 4;50(17):8028-37. Epub 2011 Aug 4.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, UK.

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http://dx.doi.org/10.1021/ic200329mDOI Listing
September 2011

Energetics of halogen bonding of group 10 metal fluoride complexes.

J Am Chem Soc 2011 Sep 18;133(36):14338-48. Epub 2011 Aug 18.

Department of Chemistry, University of York, Heslington, York, United Kingdom YO10 5DD.

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http://dx.doi.org/10.1021/ja203320yDOI Listing
September 2011

The interaction of gold(I) cations with 1,3-dienes.

Angew Chem Int Ed Engl 2011 Aug 5;50(33):7592-5. Epub 2011 Jul 5.

School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK.

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http://doi.wiley.com/10.1002/anie.201102750
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http://dx.doi.org/10.1002/anie.201102750DOI Listing
August 2011

Influence of low-symmetry distortions on electron transport through metal atom chains: when is a molecular wire really "broken"?

J Am Chem Soc 2011 Aug 25;133(32):12590-9. Epub 2011 Jul 25.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, United Kingdom.

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http://dx.doi.org/10.1021/ja2028475DOI Listing
August 2011

On the structural and electronic properties of [Zn2(4,4'-bipyridine)(mes)4]n- (n=0-2), a homologous series of bimetallic complexes bridged by neutral, anionic, and dianionic 4,4'-bipyridine.

Inorg Chem 2011 Jun 3;50(11):5006-14. Epub 2011 May 3.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, UK.

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http://dx.doi.org/10.1021/ic200241dDOI Listing
June 2011

C-F and C-H bond activation of fluorobenzenes and fluoropyridines at transition metal centers: how fluorine tips the scales.

Acc Chem Res 2011 May 16;44(5):333-48. Epub 2011 Mar 16.

Institut Charles Gerhardt, Université Montpellier, CNRS UMR, France.

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http://dx.doi.org/10.1021/ar100136xDOI Listing
May 2011

On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study.

Dalton Trans 2011 Apr 11;40(15):3859-70. Epub 2011 Mar 11.

Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford, United Kingdom OX1 3QR.

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http://xlink.rsc.org/?DOI=c0dt01362e
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http://dx.doi.org/10.1039/c0dt01362eDOI Listing
April 2011

Experimental and theoretical Mössbauer study of an extended family of [Fe8(μ4-O)4(μ-4-R-px)12X4] clusters.

Inorg Chem 2011 Feb 28;50(3):1021-9. Epub 2010 Dec 28.

Department of Inorganic Chemistry, Kazan State Technological University, Kazan, Russia.

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http://dx.doi.org/10.1021/ic101691qDOI Listing
February 2011

Exchange coupling through diamagnetic [Fe(CO)4]2- bridging ligands in a xenophilic cluster.

Dalton Trans 2011 Jan 10;40(4):927-32. Epub 2010 Dec 10.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, UK OX1 3QR.

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http://dx.doi.org/10.1039/c0dt01221aDOI Listing
January 2011

Dioxygen activation by mixed-valent dirhodium complexes of redox non-innocent azoaromatic ligands.

Chem Commun (Camb) 2010 Oct 31;46(38):7124-6. Epub 2010 Aug 31.

Department of Inorganic Chemistry, Indian Association for the Cultivation of Science, Kolkata 700 032, India.

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http://dx.doi.org/10.1039/c0cc01880eDOI Listing
October 2010

C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium.

J Am Chem Soc 2010 Oct;132(40):14239-50

CNRS, Laboratoire de Chimie de Coordination, 205 Route de Narbonne, F-31077 Toulouse, France.

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http://dx.doi.org/10.1021/ja1061505DOI Listing
October 2010

Synthesis and characterisation of the persistent radical [BCl2(bipy)]*.

Chem Commun (Camb) 2010 Jul 16;46(28):5070-2. Epub 2010 Jun 16.

School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK.

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http://dx.doi.org/10.1039/c0cc00187bDOI Listing
July 2010

Efficient spin filtering through cobalt-based extended metal atom chains.

Inorg Chem 2010 Jun;49(12):5591-7

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, United Kingdom.

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http://dx.doi.org/10.1021/ic100493tDOI Listing
June 2010

[Pb9CdCdPb9]6-: a Zintl cluster anion with an unsupported cadmium-cadmium bond.

Chem Commun (Camb) 2009 Dec 22(46):7221-3. Epub 2009 Oct 22.

Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, UK OX1 3QR.

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http://dx.doi.org/10.1039/b917185aDOI Listing
December 2009

Synthesis, structure and reactivity of stable homoleptic gold(i) alkene cations.

Chemistry 2009 Nov;15(45):12196-200

School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK.

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http://dx.doi.org/10.1002/chem.200902566DOI Listing
November 2009

Electronic structure and magnetic properties of a trigonal prismatic Cu(II)6 cluster.

Dalton Trans 2009 Aug 26(30):5924-32. Epub 2009 Jun 26.

Department of Inorganic Chemistry, Kazan State Technological University, K. Marx 68, 420015, Kazan, Russia.

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http://dx.doi.org/10.1039/b907805cDOI Listing
August 2009

Synthesis and structural characterisation of stable cationic gold(I) alkene complexes.

Chem Commun (Camb) 2009 Jul 5(26):3877-9. Epub 2009 Jun 5.

School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK.

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http://dx.doi.org/10.1039/b908109gDOI Listing
July 2009

Competing C-F activation pathways in the reaction of Pt(0) with fluoropyridines: phosphine-assistance versus oxidative addition.

J Am Chem Soc 2008 Nov 25;130(46):15499-511. Epub 2008 Oct 25.

Department of Chemistry, University of York, Heslington, York YO10 5DD, United Kingdom.

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http://dx.doi.org/10.1021/ja8046238DOI Listing
November 2008

The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity?

Dalton Trans 2008 Nov 2(44):6141-9. Epub 2008 Oct 2.

WestCHEM and the Department of Chemistry, University of Glasgow, Glasgow, UK G12 8QQ.

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http://dx.doi.org/10.1039/b809868aDOI Listing
November 2008

Promotion of phosphaalkyne cyclooligomerisation by a Sb(v) to Sb(iii) redox process.

Dalton Trans 2008 Jul 12(28):3753-8. Epub 2008 Jun 12.

School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK BS8 1TS.

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http://xlink.rsc.org/?DOI=b804401e
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http://dx.doi.org/10.1039/b804401eDOI Listing
July 2008

A re-evaluation of the two-step spin crossover in the trinuclear cation [Co3(dipyridylamido)4Cl2]+.

Dalton Trans 2008 Feb 21(5):608-14. Epub 2007 Nov 21.

WestCHEM, Department of Chemistry, Joseph Black Building, University of Glasgow, Glasgow, UK.

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http://xlink.rsc.org/?DOI=B715021K
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http://dx.doi.org/10.1039/b715021kDOI Listing
February 2008

Synthesis, characterization, and study of octanuclear iron-oxo clusters containing a redox-active Fe4O4-cubane core.

Inorg Chem 2008 Jan 14;47(2):645-55. Epub 2007 Dec 14.

Department of Chemistry and the Institute of Functional Nanomaterials, University of Puerto Rico, San Juan, Puerto Rico 00931-3346, USA.

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http://dx.doi.org/10.1021/ic7020337DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2535771PMC
January 2008

Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex.

J Chem Theory Comput 2007 Jul;3(4):1329-36

WestCHEM, Department of Chemistry, Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, U.K., Institute of Chemical Research of Catalonia (ICIQ), Avgda. Països Catalans 16, 43007, Tarragona, Spain, Unitat de Química Física, Edifici Cn, Universitat Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain, and Laboratoire de Chimie de Coordination du CNRS, UPR 8241 liée par conventions à l'Université Paul Sabatier et à l'Institut National Polytechnique de Toulouse, 205 Route de Narbonne, Toulouse Cedex 4, France.

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http://dx.doi.org/10.1021/ct700043wDOI Listing
July 2007

Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series Tp(Me2)NbCl(c-C(n)H(2n-1))(MeC[triple bond]CMe), n = 3-6.

Dalton Trans 2006 May 24(19):2362-7. Epub 2006 Feb 24.

Unitat de Química Física, Edifici Cn, Universitat Autònoma de Barcelona, 08193, Bellaterra, Catalonia, Spain.

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http://dx.doi.org/10.1039/b516393eDOI Listing
May 2006

Cationic phosphorus-carbon-pnictogen cages isolobal to [C5R5]+.

Chem Commun (Camb) 2006 Apr 17(13):1375-7. Epub 2006 Feb 17.

School of Chemistry, University of Bristol, Cantock's Close, Bristol, UKBS8 1TS.

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http://xlink.rsc.org/?DOI=b517710c
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April 2006

A three-state model for the polymorphism in linear tricobalt compounds.

J Am Chem Soc 2006 Mar;128(12):4128-35

WestCHEM, Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, United Kingdom.

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http://dx.doi.org/10.1021/ja0581402DOI Listing
March 2006

Catalytic alcohol oxidation by an unsymmetrical 5-coordinate copper complex: electronic structure and mechanism.

Dalton Trans 2006 Jan 15(1):159-67. Epub 2005 Nov 15.

Department of Inorganic Chemistry, Kazan State Technological University, 68 Karl Marx St., Kazan 420015, Russia.

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http://xlink.rsc.org/?DOI=B512298H
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January 2006

An electronic perspective on the reduction of an n=n double bond at a conserved dimolybdenum core.

Chemistry 2004 Dec;10(24):6447-55

Department of Chemistry, The University of York, Heslington, York, YO10 5DD, UK.

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http://dx.doi.org/10.1002/chem.200400580DOI Listing
December 2004

Structure and bonding in the isoelectronic series CnHnP5-n+: is phosphorus a carbon copy?

Dalton Trans 2004 Jul 8(14):2080-6. Epub 2004 Jun 8.

Department of Chemistry, University of York, Heslington, York, UK YO10 5DD.

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July 2004

A comparison of C-F and C-H bond activation by zerovalent ni and pt: a density functional study.

J Am Chem Soc 2004 Apr;126(16):5268-76

Department of Chemistry, University of York, Heslington, York YO10 5DD, United Kingdom.

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http://dx.doi.org/10.1021/ja0396908DOI Listing
April 2004

On the nature of the bonding in 1:1 adducts of O2.

Inorg Chem 2003 Dec;42(24):7734-6

Department of Chemistry, University of York, Heslington, York YO10 5DD, UK.

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http://pubs.acs.org/doi/abs/10.1021/ic034867k
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December 2003

On the electronic origins of structural isomerism in the iron-sulfur cubane, [(C(5)H(5))(4)Fe(4)S(4)](2+).

J Am Chem Soc 2003 Aug;125(32):9846-52

Department of Chemistry, The University of York, Heslington, York, YO10 5DD, United Kingdom.

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http://dx.doi.org/10.1021/ja0353053DOI Listing
August 2003

An unprecedented alpha-C-C agostic interaction in a cyclopropyl tris(pyrazolyl)boratoniobium complex.

Chem Commun (Camb) 2003 Apr(7):876-7

Laboratoire de Chimie de Coordination du CNRS, UPR8241, 205 Route de Narbonne 31077, Toulouse, France.

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http://dx.doi.org/10.1039/b300324hDOI Listing
April 2003

Stable formally zerovalent and diamagnetic monovalent niobium and tantalum complexes based on diazadiene ligands.

J Am Chem Soc 2002 Apr;124(15):3818-9

Laboratoire de Chimie de Coordination du CNRS, UPR 8241, 205 Route de Narbonne, 31077 Toulouse Cedex 4, France.

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http://dx.doi.org/10.1021/ja017303tDOI Listing
April 2002

A density functional study of oxygen activation by unsaturated complexes [M(bipy)(2)](2+), M = Cr and Fe.

Inorg Chem 2002 Apr;41(8):2026-31

Department of Chemistry, The University of York, Heslington, United Kingdom.

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http://dx.doi.org/10.1021/ic010782cDOI Listing
April 2002

Metal-benzene and metal-CO bond energies in neutral and ionic C6H6Cr(CO)3 studied by threshold photoelectron-photoion coincidence spectroscopy and density functional theory.

J Am Chem Soc 2002 Apr;124(16):4487-94

Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599-3290, USA.

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http://dx.doi.org/10.1021/ja012630mDOI Listing
April 2002

Metal-Metal Bonding in M(2)Cl(6)(H(2)PCH(2)PH(2))(2), M(2)Cl(6)(PH(3))(4), and M(2)Cl(10)(4-) (M = Cr, Mo, W) Edge-Shared Dimer Systems.

Inorg Chem 1999 Nov;38(24):5510-5518

Department of Chemistry, The Faculties, The Australian National University, Canberra, ACT 0200, Australia, and Department of Chemistry, The University of York, Heslington, York YO10 5DD, U.K.

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http://dx.doi.org/10.1021/ic9905042DOI Listing
November 1999

Redox-Induced Formation and Cleavage of O-O sigma and pi Bonds in a Peroxo-Bridged Manganese Dimer: A Density Functional Study.

Inorg Chem 1999 Feb;38(3):550-558

Department of Chemistry, The Faculties, The Australian National University, Canberra, ACT 0200, Australia.

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http://dx.doi.org/10.1021/ic981253kDOI Listing
February 1999

Metal-Metal Bonding in d(1)d(1) and d(2)d(2) Bioctahedral Dimer Systems: A Density Functional Study of Face-Shared M(2)X(9)(3)(-) (M = Ti, Zr, Hf, V, Nb, Ta) Complexes.

Inorg Chem 1998 Dec;37(26):6795-6806

Department of Chemistry, The Faculties, The Australian National University, Canberra, ACT 0200, Australia.

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http://dx.doi.org/10.1021/ic971511yDOI Listing
December 1998

Electronic Structure of Face- and Edge-Shared Bioctahedral Systems: A Comparison of M(2)Cl(9)(3-) and M(2)Cl(10)(4-), M = Cr, Mo, W.

Inorg Chem 1998 Jul;37(15):3802-3808

Department of Chemistry, The Faculties, The Australian National University, Canberra, ACT 0200, Australia.

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http://dx.doi.org/10.1021/ic970553jDOI Listing
July 1998

Probing the Balance between Localization and Delocalization of the Metal-Based Electrons in Face-Shared Bioctahedral Complexes.

Inorg Chem 1997 Jul;36(15):3242-3247

The Department of Chemistry, The Faculties, The Australian National University, Canberra, ACT 0200, Australia.

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http://dx.doi.org/10.1021/ic961208hDOI Listing
July 1997

Optimized Structures of Bimetallic Systems: A Comparison of Full- and Broken-Symmetry Density Functional Calculations.

Inorg Chem 1996 May;35(11):3079-3080

Department of Chemistry, Faculties, and Research School of Chemistry, The Australian National University, Canberra, ACT 0200, Australia.

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http://dx.doi.org/10.1021/ic951564kDOI Listing
May 1996

Electronic Structure of [Pt(2)(&mgr;-O(2)CCH(3))(4)(H(2)O)(2)](2+) Using the Quasi-Relativistic Xalpha-SW Method: Analysis of Metal-Metal Bonding, Assignment of Electronic Spectra, and Comparison with Rh(2)(&mgr;-O(2)CCH(3))(4)(H(2)O)(2).

Inorg Chem 1996 Apr;35(8):2268-2275

Departments of Chemistry, The Australian National University, Canberra, ACT 0200, Australia, and The University of Queensland, Brisbane, QLD 4072, Australia.

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http://dx.doi.org/10.1021/ic9506015DOI Listing
April 1996