Select Publications
Books
2007, Metal Chalcogenide Cluster Chemistry, http://dx.doi.org/10.1002/9780470166420.ch9
,Book Chapters
2015, 'A Unified Chemical Mechanism for Hydrogenation Reactions Catalyzed by Nitrogenase', in Weigand W (ed.), Bioinspired Catalysis: Metal-Sulfur Complexes, Wiley-VCH, Weinheim, Germany, pp. 249 - 288
,2007, 'Supramolecular Inorganic Chemistry', in The Crystal as a Supramolecular Entity, pp. 137 - 233, http://dx.doi.org/10.1002/9780470511459.ch5
,2001, 'Laser ablation mass spectrometry of binary clusters: an investigation of their relative stabilities and reactivities.', in Gelpi E (ed.), , John Wiley & Sons, Chichester, pp. 351 - 352
,1993, 'Cuprous-Thiolate Polymetalic Clusters in Biology', in Bioinorganic Chemistry of Copper, Springer Netherlands, pp. 110 - 123, http://dx.doi.org/10.1007/978-94-011-6875-5_9
,1987, 'Molecular Determinants of a New Family of Helical Tubuland Host Diols', in Inclusion Phenomena in Inorganic, Organic, and Organometallic Hosts, Springer Netherlands, pp. 229 - 232, http://dx.doi.org/10.1007/978-94-009-3987-5_38
,1984, 'The Design and Synthesis of a Family of Multimolecular Host-Guest Inclusion Complexes', in Clathrate Compounds, Molecular Inclusion Phenomena, and Cyclodextrins, Springer Netherlands, pp. 75 - 83, http://dx.doi.org/10.1007/978-94-009-5376-5_5
,Journal articles
2024, 'The mechanism of Mo-nitrogenase: from N2 capture to first release of NH3.', Dalton Trans, http://dx.doi.org/10.1039/d4dt02606c
,2024, 'The activating capture of N
2024, 'What triggers the coupling of proton transfer and electron transfer at the active site of nitrogenase?', Dalton Transactions, 53, pp. 7996 - 8004, http://dx.doi.org/10.1039/d4dt00474d
,2023, 'The binding of reducible N
2023, 'The HD Reaction of Nitrogenase: a Detailed Mechanism', Chemistry - A European Journal, 29, http://dx.doi.org/10.1002/chem.202202502
,2022, 'Understanding the tethered unhooking and rehooking of S2B in the reaction domain of FeMo-co, the active site of nitrogenase', Dalton Transactions, 51, pp. 15538 - 15554, http://dx.doi.org/10.1039/d2dt02571j
,2022, 'Calculating the chemical mechanism of nitrogenase: new working hypotheses', Dalton Transactions, 51, pp. 12717 - 12728, http://dx.doi.org/10.1039/d2dt01920e
,2021, 'Structures and reaction dynamics of N
2020, 'Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase', ChemBioChem, 21, pp. 1671 - 1709, http://dx.doi.org/10.1002/cbic.201900636
,2019, 'How feasible is the reversible S-dissociation mechanism for the activation of FeMo-co, the catalytic site of nitrogenase?', Dalton Transactions, 48, pp. 1251 - 1262, http://dx.doi.org/10.1039/c8dt04531c
,2019, 'Survey of the geometric and electronic structures of the key hydrogenated forms of FeMo-co, the active site of the enzyme nitrogenase: Principles of the mechanistically significant coordination chemistry', Inorganics, 7, http://dx.doi.org/10.3390/inorganics7010008
,2018, 'What is the role of the isolated small water pool near FeMo-co, the active site of nitrogenase?', FEBS Journal, 285, pp. 2972 - 2986, http://dx.doi.org/10.1111/febs.14519
,2018, 'Evaluations of the accuracies of DMol3 density functionals for calculations of experimental binding enthalpies of N
2017, 'New insights into the reaction capabilities of His195 adjacent to the active site of nitrogenase', Journal of Inorganic Biochemistry, 169, pp. 32 - 43, http://dx.doi.org/10.1016/j.jinorgbio.2017.01.005
,2016, 'Mechanisms of the S/CO/Se interchange reactions at FeMo-co, the active site cluster of nitrogenase', Dalton Transactions, 45, pp. 14285 - 14300, http://dx.doi.org/10.1039/c6dt03159e
,2015, 'Misconception of reductive elimination of H
2015, 'Protonation of bridging sulfur in cubanoid Fe
2015, 'What is the trigger mechanism for the reversal of electron flow in oxygen-tolerant [NiFe] hydrogenases?', Chemical Science, 6, pp. 1433 - 1443, http://dx.doi.org/10.1039/c4sc03223c
,2015, 'Activation of N
2015, 'The pathway for serial proton supply to the active site of nitrogenase: Enhanced density functional modeling of the Grotthuss mechanism', Dalton Transactions, 44, pp. 18167 - 18186, http://dx.doi.org/10.1039/c5dt03223g
,2014, 'Large structural changes upon protonation of Fe
2014, 'Unexpected explanation for the enigmatic acid-catalysed reactivity of [Fe
2014, 'ChemInform Abstract: Nitrogenase: A General Hydrogenator of Small Molecules', ChemInform, 45, http://dx.doi.org/10.1002/chin.201401271
,2013, 'A molecular pathway for the egress of ammonia produced by nitrogenase', Scientific Reports, 3, pp. 3237, http://dx.doi.org/10.1038/srep03237
,2013, 'The stereochemistry and dynamics of the introduction of hydrogen atoms onto FeMo-co, the active site of nitrogenase', Inorganic Chemistry, 52, pp. 13068 - 13077, http://dx.doi.org/10.1021/ic401818k
,2013, 'Atomic resolution liquid-cell transmission electron microscopy investigations of the dynamics of nanoparticles in ultrathin liquids', Chemical Communications, 49, pp. 10893 - 10907, http://dx.doi.org/10.1039/c3cc46864j
,2012, 'Ramifications of C-centering rather than N-centering of the active site FeMo-co of the enzyme nitrogenase', Journal of the Royal Chemical Society, Dalton Transactions, 41, pp. 4859 - 4865, http://dx.doi.org/10.1039/c2dt00049k
,2012, 'Roger Bishop's research leadership in crystal engineering and supramolecular chemistry', Australian Journal of Chemistry, 65, pp. 1359 - 1360, http://dx.doi.org/10.1071/CH12277
,2012, 'The controlled relay of multiple protons required at the active site of nitrogenase', Journal of the Royal Chemical Society, Dalton Transactions, 41, pp. 7647 - 7659, http://dx.doi.org/10.1039/c2dt30518f
,2011, 'Erratum: A pragmatic method for location of transition states and calculation of reaction paths (Molecular Simulation (2008) 34:10)', Molecular Simulation, 37, pp. 257, http://dx.doi.org/10.1080/08927022.2011.553827
,2011, 'Calculated vibrational frequencies for FeMo-co, the active site of nitrogenase, bearing hydrogen atoms and carbon monoxide', Journal of the Royal Chemical Society, Dalton Transactions, 40, pp. 6480 - 6489, http://dx.doi.org/10.1039/c1dt10505a
,2011, 'Electronic dimensions of FeMo-co, the active site of nitrogenase, and its catalytic intermediates', Inorganic Chemistry, 50, pp. 178 - 192, http://dx.doi.org/10.1021/ic1015884
,2011, 'How does vanadium nitrogenase reduce CO to hydrocarbons?', Journal of the Royal Chemical Society, Dalton Transactions, 40, pp. 5516 - 5527, http://dx.doi.org/10.1039/c1dt10240k
,2010, 'Alternative metal grid structures formed by [M(terpy)(2)](2+) and [M(terpyOH)(2)](2+) complexes with small and large tetrahedral dianions, and by [Ru(terpy)(2)](0)', CrystEngComm, 12, pp. 2700 - 2710, http://dx.doi.org/10.1039/B926074A
,2010, 'Alternative two-dimensional embrace nets formed by metal complexes of 4 '-phenylterpyridine crystallised with hydrophilic anions', CrystEngComm, 12, pp. 3207 - 3217, http://dx.doi.org/10.1039/c003035j
,2010, 'Mimicking nitrogenase', Journal of the Royal Chemical Society, Dalton Transactions, 39, pp. 2972 - 2983, http://dx.doi.org/10.1039/B922606K
,2009, 'Crystal packing in metal complexes of 4⿲-phenylterpyridine and related ligands: Occurrence of the 2D and 1D terpy embrace arrays', CrystEngComm, 11, pp. 1141 - 1149
,2009, 'Molecules embracing in crystals', CrystEngComm, 11, pp. 2233 - 2247
,2008, 'A pragmatic method for location of transition states and calculation of reaction paths', Molecular Simulation, 34, pp. 923 - 929
,2008, 'Tetraphenylphosphonium hydrogen oxalate', ACTA Crystallographica Section E - Structure Reports Online, 64, pp. O243 - U4772, http://dx.doi.org/10.1107/S160053680706463X
,2008, 'The chemical mechanism of nitrogenase: calculated details of the intramolecular mechanism for hydrogenation of eta(2)-N-2 on FeMo-co to NH3', Journal of the Royal Chemical Society, Dalton Transactions, pp. 5977 - 5991
,2008, 'The chemical mechanism of nitrogenase: hydrogen tunneling and further aspects of the intramolecular mechanism for hydrogenation of eta(2)-N-2 on FeMo-co to NH3', Journal of the Royal Chemical Society, Dalton Transactions, pp. 5992 - 5998
,2008, 'The crystallisation and packing of [Cr(C2O4Ag(PPh3)(2))(3)] (Ph3P/Ph3PO) (MeNO2)(4)', CrystEngComm, 10, pp. 1044 - 1046
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