Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs
Quesne, Matthew G., Borowski, Tomasz, de Visser, Sam P.
Published in Chemistry : a European journal (18.02.2016)
Published in Chemistry : a European journal (18.02.2016)
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Journal Article
Origin of the Regioselective Fatty-Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production?
Faponle, Abayomi S., Quesne, Matthew G., de Visser, Sam P.
Published in Chemistry : a European journal (11.04.2016)
Published in Chemistry : a European journal (11.04.2016)
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Journal Article
Singlet versus Triplet Reactivity in an Mn(V)–Oxo Species: Testing Theoretical Predictions Against Experimental Evidence
Yang, Tzuhsiung, Quesne, Matthew G, Neu, Heather M, Cantú Reinhard, Fabián G, Goldberg, David P, de Visser, Sam P
Published in Journal of the American Chemical Society (28.09.2016)
Published in Journal of the American Chemical Society (28.09.2016)
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Journal Article
Computational modelling in catalytic science
Catlow, C. Richard A, Chutia, Arunabhiram, Quesne, Matthew G
Published in Physical chemistry chemical physics : PCCP (09.08.2023)
Published in Physical chemistry chemical physics : PCCP (09.08.2023)
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Journal Article
Hydrogen adsorption on transition metal carbides: a DFT study
Silveri, Fabrizio, Quesne, Matthew G, Roldan, Alberto, de Leeuw, Nora H, Catlow, C Richard A
Published in Physical chemistry chemical physics : PCCP (06.03.2019)
Published in Physical chemistry chemical physics : PCCP (06.03.2019)
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Journal Article
Modelling the bulk properties of ambient pressure polymorphs of zirconia
Delarmelina, Maicon, Quesne, Matthew G, Catlow, C. Richard A
Published in Physical chemistry chemical physics : PCCP (25.03.2020)
Published in Physical chemistry chemical physics : PCCP (25.03.2020)
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Journal Article
Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes
Quesne, Matthew G., Latifi, Reza, Gonzalez-Ovalle, Luis E., Kumar, Devesh, de Visser, Sam P.
Published in Chemistry : a European journal (07.01.2014)
Published in Chemistry : a European journal (07.01.2014)
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Journal Article
Group Transfer to an Aliphatic Bond: A Biomimetic Study Inspired by Nonheme Iron Halogenases
Timmins, Amy, Quesne, Matthew G, Borowski, Tomasz, de Visser, Sam P
Published in ACS catalysis (07.09.2018)
Published in ACS catalysis (07.09.2018)
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Journal Article
Origin of the Enhanced Reactivity of μ‑Nitrido-Bridged Diiron(IV)-Oxo Porphyrinoid Complexes over Cytochrome P450 Compound I
Quesne, Matthew G, Senthilnathan, Dhurairajan, Singh, Devendra, Kumar, Devesh, Maldivi, Pascale, Sorokin, Alexander B, de Visser, Sam P
Published in ACS catalysis (01.04.2016)
Published in ACS catalysis (01.04.2016)
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Journal Article
Computational studies of DNA base repair mechanisms by nonheme iron dioxygenases: selective epoxidation and hydroxylation pathways
Latifi, Reza, Minnick, Jennifer L, Quesne, Matthew G, de Visser, Sam P, Tahsini, Laleh
Published in Dalton transactions : an international journal of inorganic chemistry (07.04.2020)
Published in Dalton transactions : an international journal of inorganic chemistry (07.04.2020)
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Journal Article
Drug Metabolism by Cytochrome P450 Enzymes: What Distinguishes the Pathways Leading to Substrate Hydroxylation Over Desaturation?
Ji, Li, Faponle, Abayomi S., Quesne, Matthew G., Sainna, Mala A., Zhang, Jing, Franke, Alicja, Kumar, Devesh, van Eldik, Rudi, Liu, Weiping, de Visser, Sam P.
Published in Chemistry : a European journal (15.06.2015)
Published in Chemistry : a European journal (15.06.2015)
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Journal Article
Secondary Coordination Sphere Influence on the Reactivity of Nonheme Iron(II) Complexes: An Experimental and DFT Approach
Sahu, Sumit, Widger, Leland R, Quesne, Matthew G, de Visser, Sam P, Matsumura, Hirotoshi, Moënne-Loccoz, Pierre, Siegler, Maxime A, Goldberg, David P
Published in Journal of the American Chemical Society (24.07.2013)
Published in Journal of the American Chemical Society (24.07.2013)
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Journal Article
Oxygen-Atom Transfer Reactivity of Axially Ligated Mn(V)–Oxo Complexes: Evidence for Enhanced Electrophilic and Nucleophilic Pathways
Neu, Heather M, Yang, Tzuhsiung, Baglia, Regina A, Yosca, Timothy H, Green, Michael T, Quesne, Matthew G, de Visser, Sam P, Goldberg, David P
Published in Journal of the American Chemical Society (01.10.2014)
Published in Journal of the American Chemical Society (01.10.2014)
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Journal Article
Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study
Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A, Quesne, Matthew G, Maenetja, Khomotso P, Ngoepe, Phuti E, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (28.03.2020)
Published in Physical chemistry chemical physics : PCCP (28.03.2020)
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Journal Article
Elucidating the Significance of Copper and Nitrate Speciation in Cu-SSZ-13 for N2O Formation during NH3‑SCR
Negahdar, Leila, Omori, Naomi E, Quesne, Matthew G, Frogley, Mark D, Cacho-Nerin, Fernando, Jones, Wilm, Price, Stephen W. T, Catlow, C. Richard A, Beale, Andrew M
Published in ACS catalysis (05.11.2021)
Published in ACS catalysis (05.11.2021)
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Journal Article