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Number of items: 45.

Stacey, Edward, Quesne, Matthew G. and Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541 2023. Computational investigation of the structures and energies of microporous materials. Microporous and Mesoporous Materials 358 , 112382. 10.1016/j.micromeso.2022.112382
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Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Chutia, Arunabhiram and Quesne, Matthew G. 2023. Computational modelling in catalytic science. Physical Chemistry Chemical Physics 25 (31) , pp. 20775-20776. 10.1039/D3CP90127K
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Gianolio, Diego, Higham, Michael D., Quesne, Matthew G., Aramini, Matteo, Xu, Ruoyu, Large, Alex I., Held, Georg, Velasco-Vélez, Juan-Jesús, Haevecker, Michael, Knop-Gericke, Axel, Genovese, Chiara, Ampelli, Claudio, Schuster, Manfred Erwin, Perathoner, Siglinda, Centi, Gabriele, Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541 and Arrigo, Rosa 2023. Interfacial chemistry in the electrocatalytic hydrogenation of CO2 over C‑supported Cu-based systems. ACS Catalysis 13 (9) , pp. 5876-5895. 10.1021/acscatal.3c01288
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Quesne, Matthew G., Higham, Michael D. and Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541 2023. Advances in modelling reaction mechanisms: bridging the gap between homogeneous and heterogeneous catalysis. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. Modern Developments in Catalysis Vol 2, pp. 327-376. (10.1142/9781800612013_0009)

Silveri, Fabrizio, Quesne, Matthew G., Viñes, Francesc, Illas, Francesc, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2022. Catalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a computational study. Journal of Physical Chemistry C 126 (11) , 5138–5150. 10.1021/acs.jpcc.1c10180
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Qi, Guodong, Davies, Thomas E., Nasrallah, Ali, Sainna, Mala A., Howe, Alexander G. R., Lewis, Richard J., Quesne, Matthew, Catlow, C. Richard A., Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, He, Qian, Bethell, Donald, Howard, Mark J., Murrer, Barry A., Harrison, Brian, Kiely, Christopher J., Zhao, Xingling, Deng, Feng, Xu, Jun and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2022. Au-ZSM-5 catalyses the selective oxidation of CH4 to CH3OH and CH3COOH using O2. Nature Catalysis 5 10.1038/s41929-021-00725-8
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Negahdar, Leila, Omori, Naomi E., Quesne, Matthew G., Frogley, Mark D., Cacho-Nerin, Fernando, Jones, Wilm, Price, Stephen W. T., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Beale, Andrew M. 2021. Elucidating the significance of copper and nitrate speciation in Cu-SSZ-13 for N2O formation during NH3-SCR. ACS Catalysis 11 (21) , 13091–13101. 10.1021/acscatal.1c03174
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Ortmayer, Mary, Hardy, Florence J., Quesne, Matthew G., Fisher, Karl, Levy, Colin, Heyes, Derren J., Catlow, C. Richard A., de Visser, Sam P., Rigby, Stephen E. J., Hay, Sam and Green, Anthony P. 2021. A noncanonical tryptophan analogue reveals an active site hydrogen bond controlling ferryl reactivity in a heme peroxidase. JACS Au 1 (7) 10.1021/jacsau.1c00145
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Quesne, Matthew, Catlow, C. Richard A. and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2021. How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study. Faraday Discussions 230 , pp. 87-99. 10.1039/D1FD00004G
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Greer, Adam J., Taylor, S. F. Rebecca, Daly, Helen, Quesne, Matthew G., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Jacquemin, Johan and Hardacre, Christopher 2021. Combined experimental and theoretical study of the competitive absorption of CO2 and NO2 by a superbase ionic liquid. ACS Sustainable Chemistry and Engineering 9 (22) , 7578–7586. 10.1021/acssuschemeng.1c01451
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Higham, Michael, Quesne, Matthew G. and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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 ORCID: https://orcid.org/0000-0002-3199-9588, Aparicio, Pablo A. ORCID: https://orcid.org/0000-0003-3719-7241, Quesne, Matthew G., Maenetja, Khomotso P., Ngoepe, Phuti E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-6414-552X, Quesne, Matthew G. and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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. 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)

Quesne, Matthew G., Silveri, Fabrizio, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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 ORCID: https://orcid.org/0000-0003-0353-9004, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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. ORCID: https://orcid.org/0000-0002-8271-0545 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. ORCID: https://orcid.org/0000-0002-1341-1541, 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 ORCID: https://orcid.org/0000-0003-0353-9004, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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 ORCID: https://orcid.org/0000-0003-0353-9004, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C Richard A ORCID: https://orcid.org/0000-0002-1341-1541 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

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

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

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. 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)

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)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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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