J. McGrady

发表

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

W. Sameera, J. McGrady, W. M. Sameera, 2008, Dalton transactions.

ACTIVATION OF H2 BY HALOGENOCARBONYLBIS(PHOSPHINE)RHODIUM(I) COMPLEXES. THE USE OF PARAHYDROGEN INDUCED POLARISATION TO DETECT SPECIES PRESENT AT LOW CONCENTRATION

S. Duckett, R. Eisenberg, J. McGrady, 1999 .

Agostic interactions in alkyl derivatives of sterically hindered tris(pyrazolyl)borate complexes of niobium

F. Maseras, J. McGrady, M. Etienne, 2009 .

On the oxidation of alkyl and aryl sulfides by [(Me3TACN)MnVO(OH)2]+: A density functional study

P. Walton, J. Smith, W. Sameera, 2008 .

A linear metal-metal bonded tri-iron single-molecule magnet.

R. Clérac, E. Hillard, J. McGrady, 2021, Chemical communications.

Electronic Properties of Endohedral Clusters of Group 14

J. McGrady, J. Goicoechea, V. Arcisauskaite, 2016 .

Hydrofunctionalisation of an Aromatic Triphosphabenzene.

C. A. Russell, D. Stephan, J. McGrady, 2019, Chemistry.

Energetics of halogen bonding of group 10 metal fluoride complexes.

L. Brammer, R. Perutz, A. Whitwood, 2011, Journal of the American Chemical Society.

Investigation into the effect of water chemistry on corrosion product formation in areas of accelerated flow

N. Stevens, J. McGrady, M. Curioni, 2017 .

[(Cp*RuCl)2(μ‐Cl)2]: Bond‐Stretch or Spin‐State Isomerism?

J. McGrady, 2000 .

Wettability Recovery Behavior Governed by Desorption of Hydroxyl Species in Steel.

S. Kano, T. Ihara, J. McGrady, 2019, Langmuir : the ACS journal of surfaces and colloids.

Investigation of radiation-induced surface activation effect in austenitic stainless steel under ultraviolet and γ-ray irradiations

S. Kano, T. Ihara, J. McGrady, 2019, Journal of Nuclear Science and Technology.

Instability of MX and M23C6 type precipitates in F82H steels under 2.8 MeV Fe2+ irradiation at 673 K

S. Kano, H. Tanigawa, M. Ando, 2018, Nuclear Materials and Energy.

Broken-Symmetry and Approximate Spin-Projected Potential Energy Curves for Bimetallic Systems: A Density Functional Study of M2Cl9, M = CrIII, MoIII, WIII, and ReIV

J. McGrady, R. Stranger, T. Lovell, 1997 .

Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series TpMe2NbCl(c-CnH2n− 1)(MeCCMe), n = 3–6

C. Duhayon, M. Besora, F. Maseras, 2006 .

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

J. McGrady, Julia K Padden Metzker, 2004, Chemistry.

Surface orientation dependence of irradiation-induced hardening in a polycrystalline zirconium alloy

H. Abe, S. Kano, J. McGrady, 2019, Scripta Materialia.

A main-group analogue of housene: the subtle influence of the inert-pair effect in group 15 clusters.

C. A. Russell, Jason M. Lynam, D. Pantazis, 2006, Angewandte Chemie.

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

C. A. Russell, Jason M. Lynam, D. Pantazis, 2004, Dalton transactions.

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

T. Krämer, J. McGrady, J. Goicoechea, 2011, Inorganic chemistry.

LaSr3 NiRuO4 H4 : A 4d Transition-Metal Oxide-Hydride Containing Metal Hydride Sheets.

S. Blundell, Lun Jin, F. Kirschner, 2018, Angewandte Chemie.

Switching on oxygen activation by cobalt complexes of pentadentate ligands.

A. Bond, J. McGrady, A. Lennartson, 2011, Dalton transactions.

On the strength-hardness relationships in a Zr-Nb alloy plate with bimodal basal texture microstructure

S. Kano, J. McGrady, H. Abe, 2018, Materials Science and Engineering: A.

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

M. Hayward, J. McGrady, Ryan Bower, 2016, Inorganic chemistry.

Characterisation of the UV, visible and near-IR spectra of the fulleride anions C601–, C602– and C603–, and theoretical analysis of the spectra of C601+, C600, C601–, C602– and C603– by self consistent field-Xα-scattered-wave (SCF-Xα-SW) calculations

R. L. Martin, J. McGrady, G. Heath, 1992 .

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

R. Perutz, O. Eisenstein, S. Macgregor, 2011, Accounts of chemical research.

Sr2FeIrO4: Square-Planar Ir(II) in an Extended Oxide.

M. Hayward, P. Manuel, J. McGrady, 2018, Inorganic chemistry.

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

D. Pantazis, L. Vendier, F. Maseras, 2010, Journal of the American Chemical Society.

A Proton‐Triggered Cascade Reaction Involving a Heavy p‐Block Multiple Bond: Transformation of the Diphosphene C5Me5P=PC5Me5 into the Cationic Cage [C10Me10P2H]+

C. A. Russell, O. Presly, S. M. Mansell, 2008 .

A new reaction pathway in organophosphorus chemistry: competing S(N)2 and AE' pathways for nucleophilic attack at a phosphorus-carbon cage compound.

C. A. Russell, Jason M. Lynam, D. Pantazis, 2006, Angewandte Chemie.

Periodic trends in metal–metal bonding in cubane clusters, (C5H5)4M4E4 [M = Cr, Mo, E = O, S]

J. McGrady, 1999 .

{Rh(PiBu3)2}+ Fragments Ligated to Arenes: From Benzene to Polyaromatic Hydrocarbons, Part I – An Experimental Approach

A. Weller, N. Rees, Adrian B. Chaplin, 2011 .

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

C. A. Russell, P. Gates, J. Crosby, 2018, Journal of the American Chemical Society.

Sequential Pressure-Induced B1–B2 Transitions in the Anion-Ordered Oxyhydride Ba2YHO3

Takafumi D. Yamamoto, G. Kobayashi, H. Ishii, 2022, Inorganic chemistry.

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

C. Frandsen, S. Mørup, J. McGrady, 2012, Chemical communications.

On the structure and stability of electron deficient species derived from [Cr(CO)3(arene)]

P. Dyson, J. McGrady, 2000 .

Missing Link in the Growth of Lead-Based Zintl Clusters: Isolation of the Dimeric Plumbaspherene [Cu4Pb22]4–

Zhong‐Ming Sun, J. McGrady, Harry W. T. Morgan, 2022, Journal of the American Chemical Society.

Pressure-Induced Transitions in the 1-Dimensional Vanadium Oxyhydrides Sr2VO3H and Sr3V2O5H2, and Comparison to 2-Dimensional SrVO2H.

Takafumi D. Yamamoto, H. Kageyama, M. Hayward, 2019, Inorganic chemistry.

Electronic Structure of Metal—Metal Bonds

J. McGrady, 2009 .

Electronic structure of bispidine iron(IV) oxo complexes.

P. Comba, J. McGrady, Anna E. Anastasi, 2007, Inorganic chemistry.

{Rh(PiBu3)2}+ Fragments Ligated to Arenes: From Benzene to Polyaromatic Hydrocarbons, Part II – Computational Analysis of Pathways for Haptotropic Migration†

A. Weller, Adrian B. Chaplin, J. McGrady, 2011 .

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

C. A. Russell, J. McGrady, T. Hooper, 2009, Chemical communications.

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

C. A. Russell, C. Butts, J. McGrady, 2011, Angewandte Chemie.

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

C. A. Russell, N. C. Norman, C. Adams, 2013, Chemical communications.

On the coordination chemistry of phosphinecarboxamide: assessing ligand basicity.

J. McGrady, J. Goicoechea, A. Jupp, 2014, Chemical communications.

1,1- and 1,2-isomers of the diborane(4) compound B(2){1,2-(NH)(2)C(6)H(4)}(2) and a TCNQ Co-crystal of the 1,1-isomer.

C. A. Russell, N. C. Norman, S. M. Mansell, 2009, Dalton transactions.

Effects of pre-deformation on microstructural evolution of 12Cr ODS steel under 1473–1673 K annealing

S. Kano, J. McGrady, H. Abe, 2018, Nuclear Materials and Energy.

Probing the intrinisic structure and dynamics of aminoborane coordination at late transition metal centers: mono(σ-BH) binding in [CpRu(PR3)2(H2BNCy2)]+.

S. Aldridge, T. Krämer, J. McGrady, 2011, Journal of the American Chemical Society.

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

Z. Trávníček, R. Raptis, J. McGrady, 2009, Dalton transactions.

Structure and Bonding in [Sb@In8 Sb12 ]3- and [Sb@In8 Sb12 ]5.

Chao Liu, Zhong‐Ming Sun, Jun Li, 2019, Angewandte Chemie.

Structure and Bonding in [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5−

Chao Liu, Zhong‐Ming Sun, Jun Li, 2019, Angewandte Chemie.

Coordination and oxidative addition of octafluoronaphthalene at a nickel centre: isolation of an intermediate in C–F bond activation

L. Cronin, R. Perutz, T. Braun, 2001 .

High- versus Low-Spin Ni²⁺ in Elongated Octahedral Environments: Sr₂NiO₂Cu₂Se₂, Sr₂NiO₂Cu₂S₂, and Sr₂NiO₂Cu₂(Se_1–xS_x)₂

P. Manuel, S. Clarke, J. McGrady, 2022, Chemistry of Materials.

Crystal and magnetic structures of the Ir(V) JeffIr = 0 double perovskite LaSrNiIrO6

M. Hayward, J. McGrady, Xabier Martínez de Irujo-Labalde, 2022, Journal of Solid State Chemistry.

Synthesis, Structure and Bonding in Pentagonal Bipyramidal Cluster Compounds Containing a cyclo-Sn5 Ring, [(CO)3MSn5M(CO)3]4‒ (M = Cr, Mo)

S. Mondal, Zhong‐Ming Sun, J. McGrady, 2022, Inorganics.

Contrasting photochemical and thermal reactivity of Ru(CO)2(PPh3)(dppe) towards hydrogen rationalised by parahydrogen NMR and DFT studies.

Jonathan A. Jones, M. S. Anwar, H. Carteret, 2006, Dalton transactions.

Density-functional study of the ground- and excited-spin states of [M2Cl9]3–(M = Mo or W) face-shared dimers: consequences for structural variation in A3M2Cl9 complexes

S. Macgregor, J. McGrady, R. Stranger, 1996 .

A Redox-Induced Spin-State Cascade in a Mixed-Valent Fe3 (μ3 -O) Triangle.

R. Raptis, J. McGrady, Y. Sanakis, 2017, Angewandte Chemie.

A family of lead clusters with precious metal cores

Zhong‐Ming Sun, J. McGrady, Harry W. T. Morgan, 2020, Nature Communications.

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

J. McGrady, R. Stranger, T. Lovell, 1997, Inorganic chemistry.

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

R. Perutz, J. McGrady, M. Reinhold, 2004, Journal of the American Chemical Society.

The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2H

Takafumi D. Yamamoto, H. Kageyama, M. Hayward, 2017, Nature Communications.

High- versus Low-Spin Ni2+ in Elongated Octahedral Environments: Sr2NiO2Cu2Se2, Sr2NiO2Cu2S2, and Sr2NiO2Cu2(Se1–xSx)2

P. Manuel, S. Clarke, J. McGrady, 2022, Chemistry of materials : a publication of the American Chemical Society.

Mutual interdependence of spin crossover and metal-metal bond formation in M2Cl9(3-) (M = Fe, Ru, Os).

J. McGrady, R. Stranger, T. Lovell, 2001, Inorganic chemistry.

Mn2 Dimers Encapsulated in Silicon Cages: A Complex Challenge to MC-SCF Theory

J. McGrady, Vaibhav Khanna, 2022, Molecules.

Zintl chemistry: From Zintl ions to Zintl clusters

Zhong‐Ming Sun, J. McGrady, Lei Qiao, 2021, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering.

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

C. A. Russell, N. C. Norman, W. Kaim, 2010, Chemical communications.

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

C. A. Russell, Jason M. Lynam, D. Pantazis, 2006, Chemical Communications.

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

S. Macgregor, J. McGrady, R. Stranger, 1996, Inorganic chemistry.

On the Origin of α- and β-Agostic Distortions in Early-Transition-Metal Alkyl Complexes

D. Pantazis, M. Besora, F. Maseras, 2008 .

A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.

C. de Graaf, J. McGrady, X. López, 2017, Dalton transactions.

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

S. Duckett, J. McGrady, M. Al-ibadi, 2012, Dalton transactions.

B(C6 F5 )3 -Enabled Synthesis of a Cyclic cis-Arsaphosphene.

Meera Mehta, J. McGrady, J. Goicoechea, 2019, Chemistry.

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

R. Perutz, A. Whitwood, S. Macgregor, 2008, Journal of the American Chemical Society.

Intramolecular N⋯E interactions in N-functionalised alkyl complexes R′ECl2 (E=P, As, Sb; R=6-Me-2-Pyr(SiMe3)2C−)

C. Raston, P. Andrews, B. Skelton, 2000 .

Introduction and General Survey of Metal–Metal Bonds

J. McGrady, 2015 .

Low-symmetry distortions in Extended Metal Atom Chains (EMACs): Origins and consequences for electron transport

V. Georgiev, J. McGrady, P. Mohan, 2013 .

C–H and C–C agostic interactions in cycloalkyl tris(pyrazolyl)boratoniobium complexes

F. Maseras, J. McGrady, M. Etienne, 2003 .

Observing and modelling energetically close α- and β-carbon–hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex

F. Maseras, O. Eisenstein, J. McGrady, 1998 .

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.

T. Krämer, J. McGrady, J. Goicoechea, 2011, Inorganic chemistry.

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

D. Pantazis, J. McGrady, 2003, Inorganic chemistry.

HYDRIDE-BRIDGED HETEROBIMETALLIC COMPLEXES OF ZIRCONIUM AND ALUMINUM

C. Raston, B. Skelton, A. White, 1997 .

β-H Abstraction/1,3-CH Bond Addition as a Mechanism for the Activation of CH Bonds at Early Transition Metal Centers

L. Vendier, F. Maseras, J. McGrady, 2014 .

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

S. Samanta, P. Ghosh, T. Krämer, 2013, Inorganic chemistry.

Isolation and assessment of the molecular and electronic structures of azo-anion-radical complexes of chromium and molybdenum. Experimental and theoretical characterization of complete electron-transfer series.

P. Banerjee, T. Krämer, J. McGrady, 2011, Inorganic Chemistry.

An unprecedented α-C–C agostic interaction in a cyclopropyl tris(pyrazolyl)boratoniobium complex

F. Maseras, J. McGrady, M. Etienne, 2003 .

Insertion of Allenes into the Pd–C Bond of Ortho-Palladated Primary Arylamines of Biological Relevance: Phenethylamine, Phentermine, (l)-Phenylalanine Methyl Ester, and (l)-Tryptophan Methyl Ester. Synthesis of Tetrahydro-3-benzazepines and Their Salts

J. McGrady, J. Vicente, D. Bautista, 2012 .

Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes.

F. Maseras, O. Eisenstein, J. McGrady, 2001, Journal of the American Chemical Society.

A Combined Experimental and Computational Study of the Magnetic Superexchange within a Triangular (μ3-O)-Pyrazolato-FeIII3 Complex

R. Raptis, W. Sameera, J. McGrady, 2012 .

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

D. Pantazis, J. McGrady, 2006, Journal of the American Chemical Society.

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

Z. Trávníček, R. Raptis, J. McGrady, 2015, Dalton transactions.

Multidimensional crystal engineering of bifunctional metal complexes containing complementary triple hydrogen bonds

D. Mingos, J. McGrady, A. Burrows, 1995 .

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

T. Krämer, J. McGrady, Laurence R. Doyle, 2012, Inorganic chemistry.

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

A. Bond, S. Bozhevolnyi, S. Novikov, 2013, Dalton transactions.

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

T. Krämer, J. McGrady, J. Goicoechea, 2013, Dalton transactions.

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

P. Walton, J. McGrady, E. Zueva, 2006, Dalton transactions.

Nickel(II) and copper(II) complexes of Schiff base ligands containing N4O2 and N4S2 donors with pyrrole terminal binding groups: Synthesis, characterization, X-ray structures, DFT and electrochemical studies

Seyed Abolfazl Hosseini‐Yazdi, J. McGrady, C. Cardin, 2010 .

Redox-Induced Changes in the Geometry and Electronic Structure of Di-μ-oxo-Bridged Manganese Dimers

J. McGrady, R. Stranger, 1997 .

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

B. Donnadieu, J. McGrady, M. Etienne, 2002, Journal of the American Chemical Society.

Structural, spectroscopic and electronic properties of a family of face-shared bi-octahedral Ru25+/6+ complexes with a bridging 2,5-di(2-pyridyl)pyrrolide ligand.

Bin Liu, J. McGrady, Piao He, 2020, Dalton transactions.

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

V. Georgiev, J. McGrady, 2011, Journal of the American Chemical Society.

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

D. Pantazis, J. McGrady, C. A. Murillo, 2008, Dalton transactions.

Selective activation of the ortho C?F bond in pentafluoropyridine by zerovalent nickel: Reaction via a metallophosphorane intermediate stabilized by neighboring group assistance from the pyridyl nitrogen

R. Perutz, S. Macgregor, A. Nova, 2010 .

Linkage Isomerism Leading to Contrasting Carboboration Chemistry: Access to Three Constitutional Isomers of a Borylated Phosphaalkene

Meera Mehta, J. McGrady, J. Goicoechea, 2020, Chemistry.

Synthesis, Structure, and Properties of the Layered Oxide Chalcogenides Sr2CuO2Cu2S2 and Sr2CuO2Cu2Se2.

S. Clarke, J. McGrady, Shuai Liu, 2018, Inorganic chemistry.

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

C. A. Russell, C. Butts, M. Haddow, 2009, Chemistry.

Experimental and computational study of the structural and electronic properties of Fe(II)(2,2'-bipyridine)(mes)2 and [Fe(II)(2,2'-bipyridine)(mes)2]-, a complex containing a 2,2'-bipyridyl radical anion.

F. Grandjean, G. Long, T. Krämer, 2010, Inorganic chemistry.

Periodic trends in electron transport through extended metal atom chains: comparison of Ru3(dpa)4(NCS)2 with its first-row analogues

V. Georgiev, J. McGrady, P. Mohan, 2012 .

Valence-Dependent Metal-Metal Bonding and Optical Spectra in Confacial Bioctahedral [Re(2)Cl(9)](z)()(-) (z = 1, 2, 3). Crystallographic and Computational Characterization of [Re(2)Cl(9)](-) and [Re(2)Cl(9)](2)(-).

R. Raptis, A. Willis, J. McGrady, 1996, Inorganic chemistry.

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

R. Clérac, E. Hillard, Xiaoping Wang, 2018, Dalton transactions.

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

J. McGrady, J. Goicoechea, Binbin Zhou, 2009, Chemical communications.

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

R. Boča, R. Raptis, J. Giapintzakis, 2008, Inorganic chemistry.

Electrochemical and theoretical investigations of the reduction of [Fe2(CO)5L{μ-SCH2XCH2S}] complexes related to [FeFe] hydrogenase

J. McGrady, F. Gloaguen, J. Capon, 2007 .

Accessing iron amides from dimesityliron

Per Martin Björemark, J. McGrady, J. Sundberg, 2015 .

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

J. McGrady, J. Goicoechea, Caroline M. Knapp, 2012, Angewandte Chemie.

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

S. Macgregor, J. McGrady, R. Stranger, 1996, Inorganic chemistry.

Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis.

V. Psycharis, C. Raptopoulou, D. Anagnostopoulos, 2017, Dalton transactions.

Attenuation of conductance in cobalt extended metal atom chains

V. Georgiev, W. Sameera, J. McGrady, 2012 .

Interpretation of the electronic spectra of the confacial bioctahedral nonahalides [Ru2Cl9]3– and [Ru2Br9]3– using the SCF-Xα-SW method: location of the σ→σ* transition

J. McGrady, G. Heath, 1994 .

Hydrogen activation by an aromatic triphosphabenzene.

C. A. Russell, S. Duckett, D. Stephan, 2014, Journal of the American Chemical Society.

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.

T. Baer, J. McGrady, Yue Li, 2002, Journal of the American Chemical Society.

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

T. Krämer, J. McGrady, S. Goswami, 2010, Chemical communications.

Multidimensional crystal engineering of bifunctional metal complexes containing complementary triple hydrogen bonds

D. Mingos, J. McGrady, A. Burrows, 2010 .

Reactivity Studies of [Co@Sn9]4- with Transition Metal Reagents: Bottom-Up Synthesis of Ternary Functionalized Zintl Clusters.

Chao Liu, Zhong‐Ming Sun, J. McGrady, 2018, Inorganic chemistry.

A family of lead clusters with precious metal cores

Zhong‐Ming Sun, J. McGrady, Harry W. T. Morgan, 2020, Nature Communications.

Radiation-Induced Amorphization of M23C6 in F82H steel: An atomic-scale Observation

T. Nozawa, T. Shibayama, S. Kano, 2021, Journal of Nuclear Materials.

Study of radiation-induced amorphization of M23C6 in RAFM steels under iron irradiations

S. Kano, H. Tanigawa, M. Ando, 2020 .

Effect of iron beam on radiation-induced amorphization

S. Kano, H. Tanigawa, M. Ando, 2020 .

The Synthesis of the Arene Clusters Ru6C(CO)14(η6-Arene) (Arene = C6H5CHMe2, C6H5C4H9, C6H5C3H7, and C6H5C3H5)

P. Dyson, J. McGrady, S. Parsons, 1997 .

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

D. Gianolio, M. Hayward, G. Cibin, 2013, Journal of the American Chemical Society.

Novel intermolecular C–H ⋯π it interactions: an ab initio and density functional theory study

D. Mingos, Zhenyang Lin, J. McGrady, 1996 .

Electronic structure and bonding in endohedral Zintl clusters.

F. Weigend, S. Dehnen, J. McGrady, 2021, Chemical Society reviews.

Open Shells in Endohedral Clusters: Structure and Bonding in the [Fe2@Ge16]4- Anion and Comparison to Isostructural [Co2@Ge16]4.

Zhong‐Ming Sun, J. McGrady, Harry W. T. Morgan, 2021, The journal of physical chemistry. A.

[Cu4@E18]4- (E=Sn, Pb): Fused Derivatives of Endohedral Stannaspherene and Plumbaspherene.

Zhong‐Ming Sun, J. McGrady, Chao Zhang, 2020, Journal of the American Chemical Society.

Structural isomerism in the [(Ni@Sn9)In(Ni@Sn9)]5- Zintl ion.

Zhong‐Ming Sun, J. McGrady, Chao Zhang, 2019, Dalton transactions.

Structure and bonding in endohedral transition metal clusters

J. McGrady, Xiao Jin, 2019, Computational Chemistry.

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

W. Myers, J. McGrady, J. Goicoechea, 2014, Journal of the American Chemical Society.

Solution-Based Group 14 Zintl Anions: New Frontiers and Discoveries.

Zhong‐Ming Sun, Yi Wang, J. McGrady, 2021, Accounts of chemical research.

Transition-metal-mediated activation of the heptaarsenide trianion: isolation of a diaryltetraarsenabutadienediide.

J. McGrady, J. Goicoechea, Caroline M. Knapp, 2012, Chemical communications.

Evolution of Vibrational Spectra in the Manganese–Silicon Clusters Mn2Sin, n = 10, 12, and 13, and Cationic [Mn2Si13]+

M. Nguyen, E. Janssens, J. McGrady, 2022, The journal of physical chemistry. A.

Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides.

D. Pantazis, F. Maseras, R. Vilar, 2006, Journal of the American Chemical Society.

Application of chemical interaction between (Fe, Cr) oxides and Mo oxide at high temperature for self-healing intelligence on nuclear fuel cladding in LWRs

S. Kano, J. McGrady, H. Abe, 2018, Journal of Nuclear Science and Technology.

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

J. McGrady, J. Goicoechea, A. Jupp, 2015, European journal of inorganic chemistry.

C4-ring ligand-transfer reactions: applications to cluster chemistry. Crystal structures of [Ru5C(CO)13(η-C4Ph4)] and [Ru6C(CO)15(η-C4Ph4)]

A. J. Blake, D. Mingos, P. Dyson, 1995 .

Rationalizing and Disrupting Fluxional Processes in Agostically Stabilized 14-Electron Alkyliridium Hydride Complexes

S. Aldridge, N. Rees, N. Phillips, 2014 .

Generation of Supraclusters and Nanoclusters Using Laser Desorption/Ionisation Mass Spectrometry

P. Langridge-Smith, P. Dyson, J. S. McIndoe, 2000 .

Structure and bonding in a bimetallic endohedral cage, [Co2@Ge16]z−

J. McGrady, J. Goicoechea, V. Arcisauskaite, 2015 .

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

J. McGrady, V. Arcisauskaite, Xiao Jin, 2019, Physical chemistry chemical physics : PCCP.

The structural landscape in 14-vertex clusters of silicon, M@Si14: when two bonding paradigms collide.

J. McGrady, V. Arcisauskaite, Xiao Jin, 2017, Dalton transactions.

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

J. McGrady, V. Arcisauskaite, C. Graaf, 2016, Physical chemistry chemical physics : PCCP.

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

J. McGrady, J. Goicoechea, 2015, Dalton transactions.

A Unified Approach to Electron Counting in Main-Group Clusters

J. McGrady, 2004 .

Moments of inertia in cluster and coordination compounds

A. Rohl, D. Mingos, J. McGrady, 1992 .

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

A. Edwards, J. McGrady, N. Perkins, 2018, Chemistry.

Synthesis and Characterization of Ternary Clusters Containing the [As16]10- Anion, [MM'As16]4- (M = Nb or Ta; M' = Cu or Ag).

Zhong‐Ming Sun, J. McGrady, Wei-Qiang Zhang, 2022, Inorganic chemistry.

Comparison of the reactivity of [2.2]paracyclophane and p-xylene

D. Mingos, P. Dyson, J. McGrady, 1995 .

Transformations and Agostic Interactions of Hydrocarbyl Ligands Bonded to the Sulfur-Rich Dimolybdenum Site {Mo2Cp2(μ-SMe)3}: Chemical and Electrochemical Formation of μ-Alkyl and μ-Vinyl Compounds from a μ-Alkylidene Derivative

J. McGrady, A. H. Goff, P. Schollhammer, 2005 .

Aromatic versus Benzylic CH Bond Activation of Alkylaromatics by a Transient η2-Cyclopropene Complex

L. Vendier, F. Maseras, J. McGrady, 2011 .

High Nuclearity Ruthenium Carbonyl Cluster Chemistry. 5.1 Local Density Functional, Electronic Spectroscopy, Magnetic Susceptibility, and Electron Paramagnetic Resonance Studies on (Carbido)decaruthenium Carbonyl Clusters

Paul S. Smith, M. Humphrey, J. McGrady, 1997 .

Selective preparation of the [3,5-tBu2-1,2,4-C2P3]- ion and synthesis and structure of the cationic species nido-[3,5-tBu2-1,2,4-C2P3]+, isoelectronic with [C5R5]+.

C. A. Russell, John M. Slattery, Jason M. Lynam, 2003, Angewandte Chemie.

1,2-Diphosphinobenzene as a synthon for the 1,2,3-triphospha- and 2-arsa-1,3-diphosphaindenyl anions and a stable organo derivative of the P8 unit of Hittorf's phosphorus.

C. A. Russell, D. Pantazis, C. Butts, 2008, Chemical communications.

Catalytic hydrogenolysis of alkyl halides by sulfido-bridged molybdenum clusters: A density functional study

J. Gracia, J. McGrady, 2005 .

Base induced isomerisation of a phosphaethynolato-borane: mechanistic insights into boryl migration and decarbonylation to afford a triplet phosphinidene

W. Myers, J. McGrady, J. Goicoechea, 2019, Chemical science.

Evidence for a SN2-type pathway for phosphine exchange in phosphine-phosphenium cations, [R2P--PR'3]+.

C. A. Russell, Jason M. Lynam, D. Pantazis, 2007, Chemistry.

Investigation of instability of M 23 C 6 particles in F82H steel under electron and ion irradiation conditions

S. Kano, H. Tanigawa, M. Ando, 2018 .

A Zintl Cluster for Transition Metal-Free Catalysis: C=O Bond Reductions

I. Vitorica-Yrezabal, Meera Mehta, J. McGrady, 2022, Journal of the American Chemical Society.

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

C. A. Russell, Laura C. Forfar, J. McGrady, 2016, Chemistry.

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

C. A. Russell, D. Pantazis, J. McGrady, 2008, Dalton transactions.

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

F. Armstrong, T. Happe, A. Parkin, 2012, Journal of the American Chemical Society.

Bonding of η1-Acetylide Ligands to Electron-Rich Ruthenium Centers: Can Electron-Withdrawing Ligands Induce Significant Metal-to-Ligand Back-Bonding?

M. Humphrey, J. McGrady, R. Stranger, 1997 .

H2 generation at metal oxide particle surfaces under γ-radiation in water

A. Kimura, S. Kano, J. McGrady, 2020 .

The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2H

Takafumi D. Yamamoto, H. Kageyama, M. Hayward, 2017, Nature Communications.

Buckminsterfullerene and Its Electrogenerated Anions C 60 1- . C 60 2- and C 60 3-

R. L. Martin, J. McGrady, G. Heath, 1993 .

Electron transport through molecular wires based on a face-shared bioctahedral motif☆

V. Georgiev, J. McGrady, V. Mistry, 2012 .

Development of a microfluidic setup to study the corrosion product deposition in accelerated flow regions

N. Stevens, A. Cioncolini, J. McGrady, 2017, npj Materials Degradation.

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

J. McGrady, Peter R. Howe, C. McKenzie, 2002, Inorganic chemistry.

On the role of the indenyl effect in controlling intramolecular hydride transfer in iron carbonyl complexes

J. McGrady, H. Ahmed, 2008 .

Investigation of anisotropic hardening response in a 12Cr-ODS ferritic steel subjected to 2.8 MeV Fe2+ irradiation

Y. F. Li, H. Abe, S. Kano, 2020 .

Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+

J. McGrady, Jianguo Zhang, Piao He, 2019, Inorganics.

Electronic Structure of Cubane-Like Vanadium – Nitrogen Cationic Clusters [ V 4 N 4 ] + and [ V 6 N 6 ] +

J. McGrady, Jianguo Zhang, Piao He, 2019 .

Radiation-induced nanoparticle growth in 12Cr-ODS steel at elevated temperature

Sun-Ryung Oh, S. Kano, J. McGrady, 2020 .

In-situ HVEM observation under 2 MeV electron irradiations on Y–Ti–O nanoparticles in 12Cr-ODS steel at 723K

Sun-Ryung Oh, S. Kano, H. Yasuda, 2019, Journal of Nuclear Materials.

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.

J. McGrady, R. Stranger, T. Lovell, 1998, Inorganic chemistry.

γ-radiation effects on metal oxide particles and their wetted surfaces

A. Kimura, S. Kano, J. McGrady, 2020, Journal of Nuclear Science and Technology.

In search of structure–function relationships in transition-metal based rectifiers

J. McGrady, V. Arcisauskaite, Tingting Weng, 2014 .

Communication between Porphyrin Rings in the Butadiyne-Bridged Dimer Ni(OEP)(μ-C4)Ni(OEP): A Density Functional Study

J. McGrady, D. Arnold, R. Stranger, 1996 .

Noncalssical condensed thiophenes. VI. Isothianaphthene 2,2-dioxides

M. Cava, J. McGrady, 1975 .

Charge transfer across the Cr2O3, Fe2O3, and ZrO2 oxide/water interface: A pulse radiolysis study

S. Kano, J. McGrady, H. Abe, 2020 .

Radiolysis of water at the surface of ZrO2 nanoparticles

S. Kano, J. McGrady, M. Taguchi, 2023, Radiation Physics and Chemistry.

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

W. Sameera, J. McGrady, C. McKenzie, 2011, Dalton transactions.

The role of transition metal ions in hydrogen bonded networks: a density functional molecular orbital theory study

D. Mingos, J. McGrady, 1996 .

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

F. Armstrong, W. Myers, T. Happe, 2015, Journal of the American Chemical Society.

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

T. Krämer, J. McGrady, Zhenyang Lin, 2011, Dalton transactions.

The effect of water chemistry on corrosion product build-up under PWR primary coolant conditions

J. McGrady, 2017 .

A comparison of the Still–Gennari and Ando HWE-methodologies with α,β-unsaturated aldehydes; unexpected results with stannyl substituted systems

M. R. Webb, J. McGrady, X. Franci, 2003 .

A Comparison of the Still—Gennari and Ando HWE‐Methodologies with α,β‐Unsaturated Aldehydes: Unexpected Results with Stannyl‐Substituted Systems.

M. R. Webb, J. McGrady, X. Franci, 2004 .

Extreme Sensitivity of a Topochemical Reaction to Cation Substitution: SrVO2H versus SrV1- xTi xO1.5H1.5.

S. Blundell, M. Hayward, Midori Amano Patiño, 2018, Inorganic chemistry.

Competing radical and non-radical pathways for the decomposition of LFeII(H2O2) complexes: a density functional study

P. Comba, J. McGrady, Anna E. Anastasi, 2007 .

Title The role of π-blocking hydride ligands in a pressure-inducedinsulator-to-metal phase transition in SrVO 2

Takafumi D. Yamamoto, H. Kageyama, M. Hayward, 2019 .

Complementary hydrogen bonding in diamides: a study on the influence of remote substituents using density functional theory

D. Mingos, J. McGrady, 1995 .

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

Z. Trávníček, R. Raptis, R. McDonald, 2014, Dalton transactions.

Molecular and Electronic Structure of the Confacial Diosmium(III) Nonabromide Complex Anion. X-ray Crystallography of Rb3Os2Br9 and Direct Comparisons of [Os2Br9]3- with [Ru2Br9]3-

J. McGrady, D. Hockless, G. Heath, 1994 .

C−C Coupling Constants, JCC, Are Reliable Probes for α-C−C Agostic Structures

D. Pantazis, L. Vendier, F. Maseras, 2009 .

Quantifying the effect of high-spin/low-spin crossover on electron delocalization in d5d5 M2Cl93- (M = Fe, Ru, Os) dimers

J. McGrady, R. Stranger, T. Lovell, 2002 .

Structure and bonding in trimetallic arrays containing a Cr–Cr quadruple bond: A challenge to density functional theory

J. McGrady, V. Arcisauskaite, M. Spivak, 2015 .

Metal−Metal Bonding in M2Cl6(H2PCH2PH2)2, M2Cl6(PH3)4, and M2Cl104- (M = Cr, Mo, W) Edge-Shared Dimer Systems

J. McGrady, R. Stranger, T. Lovell, 1999 .

Electronic structure of face- and edge-shared bioctahedral systems : A comparison of M2Cl93- and M2Cl104-, M = Cr, Mo, W

J. McGrady, R. Stranger, T. Lovell, 1998 .

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

R. Raptis, W. Sameera, J. McGrady, 2011, Inorganic chemistry.

Synthesis and Computational Studies of Palladium(I) Dimers Pd2X2(PtBu2Ph)2 (X = Br, I): Phenyl versus Halide Bridging Modes

D. Pantazis, F. Maseras, R. Vilar, 2006 .

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

D. Pantazis, F. Maseras, J. McGrady, 2007, Journal of chemical theory and computation.

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

W. Myers, J. McGrady, J. Goicoechea, 2014, Journal of the American Chemical Society.

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

C. Frandsen, S. Mørup, J. McGrady, 2012, Chemical communications.

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

V. Georgiev, J. McGrady, 2010, Inorganic chemistry.