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Computational modeling of redox enzymes.
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- FEBS Letters, 2023, v. 597, n. 1, p. 38, doi. 10.1002/1873-3468.14512
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A Mechanism for Nitrogenase Including Loss of a Sulfide.
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- Chemistry - A European Journal, 2022, v. 28, n. 12, p. 1, doi. 10.1002/chem.202103745
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The active E4 structure of nitrogenase studied with different DFT functionals.
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- Journal of Computational Chemistry, 2021, v. 42, n. 2, p. 81, doi. 10.1002/jcc.26435
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Theoretical Studies of Nickel-Dependent Enzymes.
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- Inorganics, 2019, v. 7, n. 8, p. 95, doi. 10.3390/inorganics7080095
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Quantum Chemical Study of the Mechanism of Water Oxidation Catalyzed by a Heterotrinuclear Ru<sub>2</sub>Mn Complex.
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- ChemSusChem, 2019, v. 12, n. 5, p. 1101, doi. 10.1002/cssc.201802395
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Theoretical study of the mechanism of the manganese catalase KatB.
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- Journal of Biological Inorganic Chemistry (JBIC), 2019, v. 24, n. 1, p. 103, doi. 10.1007/s00775-018-1631-z
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Mechanism of the Dinuclear Iron Enzyme p‐Aminobenzoate N‐oxygenase from Density Functional Calculations.
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- ChemCatChem, 2019, v. 11, n. 1, p. 601, doi. 10.1002/cctc.201801072
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Is there computational support for an unprotonated carbon in the E<sub>4</sub> state of nitrogenase?
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- Journal of Computational Chemistry, 2018, v. 39, n. 12, p. 743, doi. 10.1002/jcc.25145
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Cover Feature: Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis (ChemSusChem 22/2017).
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- ChemSusChem, 2017, v. 10, n. 22, p. 4225, doi. 10.1002/cssc.201702128
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Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis.
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- ChemSusChem, 2017, v. 10, n. 22, p. 4236, doi. 10.1002/cssc.201701374
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Cluster Size Convergence for the Energetics of the Oxygen Evolving Complex in PSII.
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- Journal of Computational Chemistry, 2017, v. 38, n. 25, p. 2157, doi. 10.1002/jcc.24863
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Mechanism of Water Oxidation Catalyzed by a Mononuclear Manganese Complex.
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- ChemSusChem, 2017, v. 10, n. 5, p. 903, doi. 10.1002/cssc.201601538
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Chemical and Photochemical Water Oxidation Mediated by an Efficient Single-Site Ruthenium Catalyst.
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- ChemSusChem, 2016, v. 9, n. 24, p. 3448, doi. 10.1002/cssc.201601171
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Unraveling the Mechanism and Regioselectivity of the B12-Dependent Reductive Dehalogenase PceA.
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- Chemistry - A European Journal, 2016, v. 22, n. 35, p. 12391, doi. 10.1002/chem.201601575
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Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR).
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1810, doi. 10.1002/jcc.24396
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Water Oxidation for Simplified Models of the Oxygen-Evolving Complex in Photosystem II.
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- Chemistry - A European Journal, 2015, v. 21, n. 51, p. 18821, doi. 10.1002/chem.201501593
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Inside Cover: A Dinuclear Ruthenium-Based Water Oxidation Catalyst: Use of Non-Innocent Ligand Frameworks for Promoting Multi-Electron Reactions (Chem. Eur. J. 28/2015).
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- Chemistry - A European Journal, 2015, v. 21, n. 28, p. 9918, doi. 10.1002/chem.201590123
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A Dinuclear Ruthenium-Based Water Oxidation Catalyst: Use of Non-Innocent Ligand Frameworks for Promoting Multi-Electron Reactions.
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- Chemistry - A European Journal, 2015, v. 21, n. 28, p. 10039, doi. 10.1002/chem.201406613
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- Article
Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution.
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- Angewandte Chemie, 2015, v. 127, n. 16, p. 4991, doi. 10.1002/ange.201411625
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Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution.
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- Angewandte Chemie International Edition, 2015, v. 54, n. 16, p. 4909, doi. 10.1002/anie.201411625
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Synthesis and Electron-Transfer Processes in a New Family of Ligands for Coupled Ru−Mn<sub>2</sub> Complexes.
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- ChemPlusChem, 2014, v. 79, n. 7, p. 936, doi. 10.1002/cplu.201402006
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Reaction Mechanism of Water Oxidation Catalyzed by Iron Tetraamido Macrocyclic Ligand Complexes - A DFT Study.
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- European Journal of Inorganic Chemistry, 2014, v. 2014, n. 4, p. 728, doi. 10.1002/ejic.201300710
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Theoretical Study of the Oxidation of Phenolates by the [Cu<sub>2</sub>O<sub>2</sub>( N, N′-di- tert-butylethylenediamine)<sub>2</sub>]<sup>2+</sup> Complex.
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- Chemistry - A European Journal, 2013, v. 19, n. 6, p. 1942, doi. 10.1002/chem.201203052
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Corrigendum: How Is Methane Formed and Oxidized Reversibly When Catalyzed by Ni-Containing Methyl-Coenzyme M Reductase?
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- Chemistry - A European Journal, 2012, v. 18, n. 39, p. 12171, doi. 10.1002/chem.201203134
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How Is Methane Formed and Oxidized Reversibly When Catalyzed by Ni-Containing Methyl-Coenzyme M Reductase?
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- Chemistry - A European Journal, 2012, v. 18, n. 20, p. 6309, doi. 10.1002/chem.201200274
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The Effect of Backbone Constraints: The Case of Water Oxidation by the Oxygen-Evolving Complex in PSII.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3274, doi. 10.1002/cphc.201100475
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Density Functional Calculations of <sup>55</sup>Mn, <sup>14</sup>N and <sup>13</sup>C Electron Paramagnetic Resonance Parameters Support an Energetically Feasible Model System for the S<sub>2</sub> State of the Oxygen-Evolving Complex of Photosystem II.
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- Chemistry - A European Journal, 2010, v. 16, n. 34, p. 10424, doi. 10.1002/chem.201000584
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Bond-dissociation using hybrid DFT.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 317, doi. 10.1002/qua.22204
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Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.
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- Journal of Biological Inorganic Chemistry (JBIC), 2009, v. 14, n. 5, p. 643, doi. 10.1007/s00775-009-0511-y
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Theoretical study of the hydroxylation of phenolates by the Cu<sub>2</sub>O<sub>2</sub>( N, N′-dimethylethylenediamine)<sub>2</sub><sup>2+</sup> complex.
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- Journal of Biological Inorganic Chemistry (JBIC), 2009, v. 14, n. 2, p. 229, doi. 10.1007/s00775-008-0443-y
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Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo–copper(II) complex.
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- Journal of Biological Inorganic Chemistry (JBIC), 2009, v. 14, n. 2, p. 273, doi. 10.1007/s00775-008-0447-7
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A Structure-Consistent Mechanism for Dioxygen Formation in Photosystem II.
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- Chemistry - A European Journal, 2008, v. 14, n. 27, p. 8290, doi. 10.1002/chem.200800445
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A comparison of the reaction mechanisms of iron- and manganese-containing 2,3-HPCD: an important spin transition for manganese.
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- Journal of Biological Inorganic Chemistry (JBIC), 2008, v. 13, n. 6, p. 929, doi. 10.1007/s00775-008-0380-9
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Reaction Mechanism of Apocarotenoid Oxygenase (ACO): A DFT Study.
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- Chemistry - A European Journal, 2008, v. 14, n. 7, p. 2264, doi. 10.1002/chem.200701344
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Theoretical investigation on the oxidative chlorination performed by a biomimetic non-heme iron catalyst.
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- Journal of Biological Inorganic Chemistry (JBIC), 2007, v. 12, n. 8, p. 1151, doi. 10.1007/s00775-007-0284-0
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Theoretical study of the catalytic mechanism of catechol oxidase.
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- Journal of Biological Inorganic Chemistry (JBIC), 2007, v. 12, n. 8, p. 1251, doi. 10.1007/s00775-007-0293-z
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Theoretical study of the reduction of nitric oxide in an A-type flavoprotein.
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- Journal of Biological Inorganic Chemistry (JBIC), 2007, v. 12, n. 1, p. 79, doi. 10.1007/s00775-006-0166-x
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OO Bond Formation in the S<sub>4</sub> State of the Oxygen-Evolving Complex in Photosystem II.
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- Chemistry - A European Journal, 2006, v. 12, n. 36, p. 9217, doi. 10.1002/chem.200600774
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Ethylene Biosynthesis by 1-Aminocyclopropane-1-Carboxylic Acid Oxidase: A DFT Study.
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- Chemistry - A European Journal, 2006, v. 12, n. 34, p. 8835, doi. 10.1002/chem.200501459
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The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes.
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- Journal of Biological Inorganic Chemistry (JBIC), 2006, v. 11, n. 6, p. 695, doi. 10.1007/s00775-006-0137-2
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Theoretical study of the catalytic reaction mechanism of MndD.
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- Journal of Biological Inorganic Chemistry (JBIC), 2006, v. 11, n. 5, p. 571, doi. 10.1007/s00775-006-0106-9
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Quantum chemistry applied to the mechanisms of transition metal containing enzymes—Cytochrome c oxidase, a particularly challenging case.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1373, doi. 10.1002/jcc.20448
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Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study.
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- Journal of Computational Chemistry, 2006, v. 27, n. 6, p. 740, doi. 10.1002/jcc.20384
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Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase.
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- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 888, doi. 10.1002/jcc.20230
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Two Faces of a Biomimetic Non-Heme HO—FeV=O Oxidant: Olefin Epoxidation versus cis-DihydroxylationThe bio-inspired catalysis work at the University of Minnesota is supported by the US Department of Energy (grant no. DE-FG02-03ER15455 to L.Q.). We gratefully acknowledge the National Supercomputer Center (Sweden) for generous grants of computer time. We thank Dr. Megumi Fujita for useful discussions.
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- Angewandte Chemie International Edition, 2005, v. 44, n. 19, p. 2939, doi. 10.1002/anie.200463072
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Agreement between experiment and hybrid DFT calculations for OH bond dissociation enthalpies in manganese complexes.
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- Journal of Computational Chemistry, 2005, v. 26, n. 7, p. 661, doi. 10.1002/jcc.20206
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Two Faces of a Biomimetic Non-Heme HO—FeV=O Oxidant: Olefin Epoxidation versus cis-DihydroxylationThe bio-inspired catalysis work at the University of Minnesota is supported by the US Department of Energy (grant no. DE-FG02-03ER15455 to L.Q.). We gratefully acknowledge the National Supercomputer Center (Sweden) for generous grants of computer time. We thank Dr. Megumi Fujita for useful discussions.
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- Angewandte Chemie, 2005, v. 117, n. 19, p. 2999, doi. 10.1002/ange.200463072
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A Density Functional Study on a Biomimetic Non-Heme Iron Catalyst: Insights into Alkane Hydroxylation by a Formally HO—FeV=O Oxidant.
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- Chemistry - A European Journal, 2005, v. 11, n. 2, p. 692, doi. 10.1002/chem.200400383
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A theoretical study of myoglobin working as a nitric oxide scavenger.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 8, p. 923, doi. 10.1007/s00775-004-0585-5
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The catalytic cycle of catechol oxidase.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 5, p. 577, doi. 10.1007/s00775-004-0551-2
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