| Quantum mechanics/molecular mechanics modeling of enzymatic processes: Caveats and breakthroughs MG Quesne, T Borowski, SP de Visser Chemistry–A European Journal 22 (8), 2562-2581, 2016 | 160 | 2016 |
| Au-ZSM-5 catalyses the selective oxidation of CH4 to CH3OH and CH3COOH using O2 G Qi, TE Davies, A Nasrallah, MA Sainna, AGR Howe, RJ Lewis, ... Nature Catalysis 5 (1), 45-54, 2022 | 145 | 2022 |
| Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes MG Quesne, R Latifi, LE Gonzalez‐Ovalle, D Kumar, SP De Visser Chemistry–A European Journal 20 (2), 435-446, 2014 | 131 | 2014 |
| Drug metabolism by cytochrome p450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation? L Ji, AS Faponle, MG Quesne, MA Sainna, J Zhang, A Franke, D Kumar, ... Chemistry–A European Journal 21 (25), 9083-9092, 2015 | 130 | 2015 |
| Origin of the Regioselective Fatty‐Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production? AS Faponle, MG Quesne, SP de Visser Chemistry–A European Journal 22 (16), 5478-5483, 2016 | 117 | 2016 |
| Computational modelling of oxygenation processes in enzymes and biomimetic model complexes SP de Visser, MG Quesne, B Martin, P Comba, U Ryde Chemical Communications 50 (3), 262-282, 2014 | 115 | 2014 |
| Secondary coordination sphere influence on the reactivity of nonheme iron (II) complexes: an experimental and DFT approach S Sahu, LR Widger, MG Quesne, SP De Visser, H Matsumura, ... Journal of the American Chemical Society 135 (29), 10590-10593, 2013 | 113 | 2013 |
| Origin of the enhanced reactivity of μ-nitrido-bridged diiron (IV)-oxo porphyrinoid complexes over cytochrome P450 Compound I MG Quesne, D Senthilnathan, D Singh, D Kumar, P Maldivi, AB Sorokin, ... ACS Catalysis 6 (4), 2230-2243, 2016 | 111 | 2016 |
| Bulk and surface properties of metal carbides: implications for catalysis MG Quesne, A Roldan, NH de Leeuw, CRA Catlow Physical Chemistry Chemical Physics 20 (10), 6905-6916, 2018 | 106 | 2018 |
| Hydrogen‐Bonding Interactions Trigger a Spin‐Flip in Iron (III) Porphyrin Complexes D Sahoo, MG Quesne, SP de Visser, SP Rath Angewandte Chemie 127 (16), 4878-4882, 2015 | 106 | 2015 |
| Catalytic mechanism of cofactor-free dioxygenases and how they circumvent spin-forbidden oxygenation of their substrates A Hernández-Ortega, MG Quesne, S Bui, DJ Heyes, RA Steiner, ... Journal of the American Chemical Society 137 (23), 7474-7487, 2015 | 93 | 2015 |
| Singlet versus triplet reactivity in an mn (v)–oxo species: testing theoretical predictions against experimental evidence T Yang, MG Quesne, HM Neu, FG Cantú Reinhard, DP Goldberg, ... Journal of the American Chemical Society 138 (38), 12375-12386, 2016 | 92 | 2016 |
| Oxygen-atom transfer reactivity of axially ligated Mn (V)–Oxo complexes: evidence for enhanced electrophilic and nucleophilic pathways HM Neu, T Yang, RA Baglia, TH Yosca, MT Green, MG Quesne, ... Journal of the American Chemical Society 136 (39), 13845-13852, 2014 | 91 | 2014 |
| An iron–oxygen intermediate formed during the catalytic cycle of cysteine dioxygenase EP Tchesnokov, AS Faponle, CG Davies, MG Quesne, R Turner, ... Chemical Communications 52 (57), 8814-8817, 2016 | 82 | 2016 |
| Direct observation of a nonheme iron (IV)–oxo complex that mediates aromatic C–F hydroxylation S Sahu, MG Quesne, CG Davies, M Dürr, I Ivanović-Burmazović, ... Journal of the American Chemical Society 136 (39), 13542-13545, 2014 | 78 | 2014 |
| Differences and comparisons of the properties and reactivities of iron (III)–hydroperoxo complexes with saturated coordination sphere AS Faponle, MG Quesne, CV Sastri, F Banse, SP de Visser Chemistry–A European Journal 21 (3), 1221-1236, 2015 | 77 | 2015 |
| Hydrogen adsorption on transition metal carbides: a DFT study F Silveri, MG Quesne, A Roldan, NH De Leeuw, CRA Catlow Physical Chemistry Chemical Physics 21 (10), 5335-5343, 2019 | 59 | 2019 |
| Mechanism of CO 2 conversion to methanol over Cu (110) and Cu (100) surfaces MD Higham, MG Quesne, CRA Catlow Dalton Transactions 49 (25), 8478-8497, 2020 | 55 | 2020 |
| Identification and spectroscopic characterization of nonheme iron (III) hypochlorite intermediates A Draksharapu, D Angelone, MG Quesne, SK Padamati, L Gómez, ... Angewandte Chemie 127 (14), 4431-4435, 2015 | 54 | 2015 |
| Advances in sustainable catalysis: A computational perspective MG Quesne, F Silveri, NH De Leeuw, CRA Catlow Frontiers in chemistry 7, 182, 2019 | 48 | 2019 |