研究领域

Inorganic Chemistry

The group's research interests focus on the electronic structure of inorganic systems. We apply a variety of computational methods to a range of problems drawn from both transition-metal and main-group chemistry. The vast majority of our work involves close collaboration with experimental groups involved in the study of structure, magnetochemistry, electrochemistry and reactivity.

近期论文

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(133) A polycyclic borazine radical cation: [1,2-B2{1,2-(MeN)2C6H4}2]•+ X. Xie, C. J. Adams, M. A. M. Al-Ibadi, J. E. McGrady Chem. Comm., 2013, 49, 10364-10366 Can heterometallic 1-dimensional chains support current rectification? D. DeBrincat, O. Keers, J. E. McGrady Chem. Comm., 2013, 49, 9116-9118 Structural trends in ten-vertex endohedral clusters, M@E10 and the synthesis of a new member of the family, [FeSn10]3- T. Krämer, J. C. A. Duckworth, M. D. Ingram, B. Zhou, J. E. McGrady, J. M. Goicoechea Dalton Trans., 2013, 42(34), 12120-12129 Tuning affinity and reversibility for O2 binding in dinuclear Co(II) complexes M. S. Vad, F. B. Johansson, R. K. Seidler-Egdal, J. E. McGrady, S. M. Novikov, S. I. Bozhevolnyi, A. D. Bond, C. J. McKenzie Dalton Trans., 2013, 42(27), 1838-1844 SrFe0.5Ru0.5O2: square-planar Ru2+ in an extended oxide F. Denis Romero, S. J. Burr, J. E. McGrady, D. Gianolio, G. Cibin, M. A. Hayward J. Am. Chem. Soc., 2013, 135(5), 1838-1844 Low-symmetry distortions in Extended Metal Atom Chains (EMACs): Origins and consequences for electron transport V. P. Georgiev, P. J. Mohan, D. DeBrincat, J. E. McGrady Coord. Chem. Rev., 2013, 257(1), 290-298 Metal-metal bonds J. E. McGrady, Edited by J. Reedijk Encyclopedia of Inorganic Chemistry, Wiley, 2013, 321-338 Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters M. A. M. Al-Ibadi, S. B. Duckett, J. E. McGrady Dalton Trans., 2012, 41(15), 4618-4625 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.-A. Garcia-Lopez, I. Saura-Llamas, J. E. McGrady, D. Bautista, J. Vicente Organometallics, 2012, 31(23), 8333-8347 Inhibition of [FeFe]-hydrogenases by formaldehyde and wider mechanistic implications for biohydrogen activation C. E. Foster, T. Krämer, A. F. Wait, A. Parkin, D. P. Jennings, T. Happe, J. E. McGrady, F. A. Armstrong J. Am. Chem. Soc., 2012, 134(17), 7553-7557 Transition-metal-mediated activation of the heptaarsenide trianion: isolation of a diaryltetraarsenabutadienediide C. M. Knapp, B. H. Westcott, M. A. C. Raybould, J. E. McGrady, J. M. Goicoechea Chem. Comm., 2012, 48, 12183-12185 An aqueous non-heme Fe(IV)oxo complex with a basic group in the second coordination sphere M. S. Vad, A. Lennartson, A. Nielsen, J. Harmer, J. E. McGrady, C. Frandsen, S. Morup, C. J. McKenzie Chem. Comm., 2012, 48, 10880-10882 Co(η5-P5){η2-P2H(mes)}]2-: A phospha-organometallic complex obtained by the transition-metal-mediated activation of the heptaphosphide trianion C. M. Knapp, B. H. Westcott, M. A. C. Raybould, J. E. McGrady, J. M. Goicoechea Angew. Chem. Int. Ed., 2012, 51(36), 9097-9100 A combined experimental and computational study of the magnetic superexchange within a triangular (μ3-O)-pyrazolato-FeIII3 complex W. M. C. Sameera, D. M. Pinero, R. Herchel, Y. Sanakis, J. E. McGrady, R. G. Raptis, E. M. Zueva Eur. J. Inorg. Chem., 2012, 2012(21), 3500-3506 A homologous series of eirst-row transition-metal complexes of 2,2'-bipyridine and their ligand radical derivatives: Trends in structure, magnetism, and bonding M. Irwin, L. R. Doyle, T. Krämer, R. Herchel, J. E. McGrady, J. M. Goicoechea Inorg. Chem., 2012, 51(22), 12301-12312 Electron transport through molecular wires based on a face-shared bioctahedral motif V. Mistry, V. P. Georgiev, J. E. McGrady C. R. Chim., 2012, 15(2-3), 176-183 Periodic trends in electron transport through extended metal atom chains: comparison of Ru3(dpa)4(NCS)2 with its first-row analogues P. J. Mohan, V. P. Georgiev, J. E. McGrady Chem. Sci., 2012, 3(4), 1319-1329 Attenuation of conductance in cobalt extended metal atom chains V. P. Georgiev, W. M. C. Sameera, J. E. McGrady J. Phys. Chem. C., 2012, 116(38), 20163-20172 Aromatic versus benzylic CH bond activation of alkylaromatics by a transient η2-cyclopropene complex C. Boulho, L. Vendier, M. Etienne, A. Locati, F. Maseras, J. E. McGrady Organometallics, 2011, 30(15), 3999-4007 The interaction of gold(I) cations with 1,3-dienes R. A. Sanguramath, T. N. Hooper, C. P. Butts, M. Green, J. E. McGrady, C. A. Russell Angew. Chem. Int. Ed., 2011, 50(33), 7592-7595