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Online Research @ Cardiff
Browse by Current Cardiff authors
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Number of items: 35.
Higham, Michael, Quesne, Matthew G. and Catlow, C. Richard A.
2020.
Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces.
Dalton Transactions
49
(25)
, 8478–8497.
10.1039/D0DT00754D
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| Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A., Quesne, Matthew G., Maenetja, Khomotso P., Ngoepe, Phuti E. and de Leeuw, Nora H. 2020. Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 1 spinel (0.000 < x < 0.375): a DFT+U-D3 study. Physical Chemistry Chemical Physics 22 (12) , Phys. Chem. Chem. Phys., 2020,22, 6763-6771. 10.1039/C9CP05658K |
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| Delarmelina, Maicon, Quesne, Matthew G. and Catlow, C. Richard A. 2020. Modelling the bulk properties of ambient pressure polymorphs of zirconia. Physical Chemistry Chemical Physics 22 (12) , pp. 6660-6676. 10.1039/D0CP00032A |
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| Quesne, Matthew G. and de Visser, Sam P. 2019. The quest for accurate theoretical models of metalloenzymes: An aid to experiment. In: Broclawik, E, Borowski, T and Radoń, M eds. Transition Metals in Coordination Environments. Challenges and Advances in Computational Chemistry and Physics, Vol. 29. Challenges and Advances in Computational Chemistry and Physics, pp. 439-462. (10.1007/978-3-030-11714-6_14) |
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Quesne, Matthew G., Silveri, Fabrizio, De Leeuw, Nora H. and Catlow, C. Richard A.
2019.
Advances in sustainable catalysis: a computational perspective.
Frontiers in Chemistry
7
, 182.
10.3389/fchem.2019.00182
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| Silveri, Fabrizio, Quesne, Matthew G., Roldan Martinez, Alberto, De Leeuw, Nora H. and Catlow, C. Richard A. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10) , pp. 5335-5343. 10.1039/C8CP05975F |
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| Botha, Louise M., Santos-Carballal, David, Terranova, Umberto, Quesne, Matthew G., Ungerer, Marietjie J., van Sittert, Cornelia G. C. E. and De Leeuw, Nora H. 2019. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy. RSC Advances 9 (30) , pp. 16948-16954. 10.1039/C9RA02320H |
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| Greer, Adam J., Taylor, S. F. Rebecca, Daly, Helen, Quesne, Matthew, Catlow, Charles Richard A., Jacquemin, Johan and Hardacre, Christopher 2019. Investigating the effect of NO on the capture of CO2 using superbase ionic liquids for flue gas applications. ACS Sustainable Chemistry and Engineering 7 (3) , pp. 3567-3574. 10.1021/acssuschemeng.8b05870 |
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Quesne, Matthew G., Roldan Martinez, Alberto, de Leeuw, Nora H. and Catlow, C. Richard A.
2019.
Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study.
Physical Chemistry Chemical Physics
21
(20)
, p. 10750.
10.1039/C9CP00924H
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| Timmins, Amy, Quesne, Matthew G., Borowski, Tomasz and de Visser, Sam P. 2018. Group transfer to an aliphatic bond: a biomimetic study inspired by nonheme iron halogenases. ACS Catalysis 8 (9) , pp. 8685-8698. 10.1021/acscatal.8b01673 |
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| Kluza, Anna, Niedzialkowska, Ewa, Kurpiewska, Katarzyna, Wojdyla, Zuzanna, Quesne, Matthew, Kot, Ewa, Porebski, Przemyslaw J. and Borowski, Tomasz 2018. Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway. Journal of Structural Biology 202 (3) , pp. 229-235. 10.1016/j.jsb.2018.01.007 |
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| Quesne, Matthew, Roldan Martinez, Alberto, De Leeuw, Nora and Catlow, C Richard A 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20 , pp. 6905-6916. 10.1039/C7CP06336A |
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| Yang, Tzuhsiung, Quesne, Matthew, Neu, Heather M., Cantú Reinhard, Fabián G., Goldberg, David P. and de Visser, Sam P. 2016. Singlet versus triplet reactivity in an Mn(V)-oxo species: testing theoretical predictions against experimental evidence. Journal of the American Chemical Society 138 (38) , pp. 12375-12386. 10.1021/jacs.6b05027 |
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Tchesnokov, E.P., Faponle, A.S., Quesne, Matthew, Turner, R., Fellner, M., Souness, R.J., Wilbanks, S.M., De visser, S.P and Jameson, G.N.L
2016.
An iron-oxygen intermediate formed during the catalytic cycle of cysteine dioxygenase.
Chemical Communications- Royal Society of Chemistry
52
(57)
, pp. 8814-8817.
10.1039/C6CC03904A
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| Faponle, A. S, Quesne, Matthew and De Visser, S. P 2016. Origin of the regioselective fatty acid hydroxylation versus decarboxylation by a cytochrome P450 peroxygenase: What drives the reaction to biofuel production? Chemistry - a European Journal 22 (16) , pp. 5478-5483. 10.1002/chem.201600739 |
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| Quesne, Matthew, Senthilnathan, D., Singh, D., Kumar, D., Maldivi, P., Sorokin, A. and De Visser, S. P 2016. Origin of the enhanced reactivity of μ-nitrido-bridged diiron (IV)-oxo porphyrinoid complexes over cytochrome P450 Compound I. ACS Catalysis 6 (4) , pp. 2230-2243. 10.1021/acscatal.5b02720 |
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| Quesne, Matthew, Borowski, T and De visser, S.P 2016. Quantum mechanics/molecular mechanics modeling of enzymatic processes: caveats and breakthroughs. Chemistry - a European Journal 22 (8) , pp. 2562-2581. 10.1002/chem.201503802 |
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| Quesne, Matthew, Faponle, A. S., Goldberg, D. P. and De visser, S. P. 2015. Catalytic function and mechanism of heme and nonheme iron(IV)–oxo complexes in nature. In: Swart, Marcel and Costas, Miquel eds. Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity, Chichester: John Wiley & Sons, (10.1002/9781118898277.ch9) |
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| Borowski, T., Quesne, Matthew and Szaleniec, M. 2015. QM and QM/MM methods compared: case studies on reaction mechanisms of metalloenzymes. Advances in Protein Chemistry and Structural Biology: Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions, Advances in Protein Chemistry and Structural Biology, vol. 100. Amsterdam: Elsevier, pp. 187-224. (10.1016/bs.apcsb.2015.06.005) |
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| Ji, L., Faponle, A. S, Quesne, Matthew, Sainna, Mala Alhaji, Zhang, J., Franke, A., Kumar, D., van Eldik, R., Liu, W. and De Visser, S. P 2015. Drug metabolism by cytochrome P450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation? Chemistry - a European Journal 21 (25) , pp. 9083-9092. 10.1002/chem.201501444 |
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| Hernandez-Ortega, A, Quesne, Matthew, Bui, S, Heyes, D.J, Steiner, R.A, Scrutton, N.S and De visser, S.P 2015. Catalytic mechanism of cofactor-free dioxygenases and how they circumvent spin-forbidden oxygenation of their substrates. Journal of the American Chemical Society 137 (23) , pp. 7474-7487. 10.1021/jacs.5b03836 |
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| Sahoo, D., Quesne, Matthew, De Visser, S. and Prasad Rath, S. 2015. Hydrogen-bonding interactions trigger a spin-flip in iron(III) porphyrin complexes. Angewandte Chemie -International Edition in English- 54 (16) , pp. 4796-4800. 10.1002/ang.201411399 |
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| Draksharapu, A., Angelone, D., Quesne, Matthew, Padameti, S..K., Gomez, L., Hague, R., Costas, M., Browne, W. and De Visser, S. P 2015. Identification and spectroscopic characterization of nonheme iron(III) hypochlorite intermediates. Angewandte Chemie -International Edition in English- 54 (14) , pp. 4357-4361. 10.1002/anie.201411995 |
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| Faponle, A. S, Quesne, Matthew, Sastri, C. V, Banse, F. and De visser, S. P 2015. Differences and comparisons of the properties and reactivities of iron(III)–hydroperoxo complexes with saturated coordination sphere. Chemistry - a European Journal 21 (3) , pp. 1221-1236. 10.1002/chem.201404918 |
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| Neu, H., Quesne, Matthew, Yang, T., Prokop-Prigge, K. A., Lancaster, K. A., Donohoe, J., DeBeer, S., De visser, S. P. and Goldberg, D. P. 2014. Dramatic influence of an anionic donor on the oxygen-atom transfer reactivity of an MnV–oxo complex. Chemistry - a European Journal 20 (45) , pp. 14584-14588. 10.1002/chem.201404349 |
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| Jastrzebski, R., Quesne, Matthew, Weckhuysen, B. M., De visser, S. P. and Bruijinicx, P. C. A. 2014. Experimental and computational evidence for the mechanism of intradiol catechol dioxygenation by non-heme iron(III) complexes. Chemistry - a European Journal 20 (48) , pp. 15686-15691. 10.1002/chem.201404988 |
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| Hernandez-Ortega, A, Quesne, Matthew, Bui, S, Heuts, D. P. H. M, Steiner, R. A, Heyes, D. J, De visser, S. P and Scrutton, N. S 2014. Origin of the proton-transfer step in the cofactor-free 1-H-3-hydroxy-4-oxoquinaldine 2,4- dioxygenase: Effect of the basicity of an active site His residue. Journal of Biological Chemistry 289 (12) , pp. 8620-8632. 10.1074/jbc.M113.543033 |
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De visser, S. P., Quesne, Matthew, Martin, B. and Comba, P.
2014.
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.
Chemical Communications- Royal Society of Chemistry
50
(3)
, pp. 262-282.
10.1039/C3CC47148A
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| Quesne, Matthew, Latifi, R., Gonzalez, L. E., Kumar, D. and De visser, S. P. 2014. Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes. Chemistry - a European Journal 20 (2) , pp. 435-446. 10.1002/chem.201303282 |
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| Sahu, S., Quesne, Matthew, Davies, C. G., Durr, M., Ivanovic-Burmazovic, I., Siegler, M. A., Jameson, G. N. L., De visser, S. P. and Goldberg, D. P. 2014. Direct observation of a nonheme iron(IV)–oxo complex that mediates aromatic C–F hydroxylation. Journal of the American Chemical Society 136 (39) , pp. 13542-13545. 10.1021/ja507346t |
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| Neu, H., Yang, T., Baglia, R. A., Yosca, T. H., Green, M. T., Quesne, Matthew, De visser, S. P. and Goldberg, D. P. 2014. Oxygen-atom transfer reactivity of axially ligated Mn(V)−oxo complexes: Evidence for enhanced electrophilic and nucleophilic pathways. Journal of the American Chemical Society 136 (39) , pp. 13845-13852. 10.1021/ja507177h |
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| Sahu, S., Widger, L. R., Quesne, Matthew, De Visser, S. P., Matsumura, H., Moenne-Loccoz, P., Siegler, M. A. and Goldberg, D. P. 2013. Secondary coordination sphere influence on the reactivity of nonheme iron(II) complexes: an experimental and DFT approach. Journal of the American Chemical Society 135 (29) , pp. 10590-10593. 10.1021/ja402688t |
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| De Visser, S. P., Porro, C. S., Quesne, Matthew, Mala, Alhaji and Munro, A. W. 2013. Overview on theoretical studies discriminating the two-oxidant versus two-state-reactivity models for substrate monoxygenation by cytochrome P450 enzymes. Current Topics in Medicinal Chemistry 13 (18) , pp. 2218-2232. 10.2174/15680266113136660155 |
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| Gonzalez, L. E., Quesne, Matthew, Kumar, D., Goldberg, D. P. and De visser, S. P. 2012. Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes. Organic & Biomolecular Chemistry 10 (28) , pp. 5401-5409. 10.1039/c2ob25406a |
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| Quesne, Matthew and De visser, S. P. 2012. Regioselectivity of substrate hydroxylation versus halogenation by a nonheme iron(IV)-oxo complex: possibility of rearrangement pathways. Journal of Biological Inorganic Chemistry 17 (6) , pp. 841-852. 10.1007/s00775-012-0901-4 |
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