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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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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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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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- Article
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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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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- Article
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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- Article
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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Models for the description of the H<sub>3</sub>O<sup>+</sup> and OH<sup>−</sup> ions in water.
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- Journal of Computational Chemistry, 1996, v. 17, n. 9, p. 1099, doi. 10.1002/(SICI)1096-987X(19960715)17:9<1099::AID-JCC2>3.0.CO;2-N
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An investigation of NO<sub>3</sub> as a possible intermediate in the oxidation of nitric oxide.
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- Journal of Computational Chemistry, 1985, v. 6, n. 3, p. 182, doi. 10.1002/jcc.540060305
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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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- Article
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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- Article
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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- Article
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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- Article
Mechanism of Dioxygen Activation in 2-Oxoglutarate-Dependent Enzymes: A Hybrid DFT Study.
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- Chemistry - A European Journal, 2004, v. 10, n. 4, p. 1031, doi. 10.1002/chem.200305306
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- Article
Mechanism of Aromatic Hydroxylation by an Activated Fe<sup>IV</sup>=O Core in Tetrahydrobiopterin-Dependent Hydroxylases.
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- Chemistry - A European Journal, 2003, v. 9, n. 17, p. 4055, doi. 10.1002/chem.200304768
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Mechanism of Dioxygen Cleavage in Tetrahydrobiopterin-Dependent Amino Acid Hydroxylases.
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- Chemistry - A European Journal, 2003, v. 9, n. 1, p. 106, doi. 10.1002/chem.200390006
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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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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 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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- Article
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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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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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 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 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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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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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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A theoretical study of the cis-dihydroxylation mechanism in naphthalene 1,2-dioxygenase.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 4, p. 439, doi. 10.1007/s00775-004-0537-0
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Simulating large nuclear quantum mechanical corrections in hydrogen atom transfer reactions in metalloenzymes.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 1, p. 96, doi. 10.1007/s00775-003-0503-2
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Catalysis by methyl-coenzyme M reductase: a theoretical study for heterodisulfide product formation.
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- Journal of Biological Inorganic Chemistry (JBIC), 2003, v. 8, n. 6, p. 653
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A comparison of the thermodynamics of O–O bond cleavage for dicopper complexes in enzymes and synthetic systems.
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- Journal of Biological Inorganic Chemistry (JBIC), 2003, v. 8, n. 5, p. 577, doi. 10.1007/s00775-003-0451-x
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The catalytic cycle of tyrosinase: peroxide attack on the phenolate ring followed by O-O bond cleavage.
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- Journal of Biological Inorganic Chemistry (JBIC), 2003, v. 8, n. 5, p. 567, doi. 10.1007/s00775-003-0449-4
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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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- Article
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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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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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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Theoretical study of the mechanism of peptide ring formation in green fluorescent protein.
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- International Journal of Quantum Chemistry, 2001, v. 81, n. 2, p. 169, doi. 10.1002/1097-461X(2001)81:2<169::AID-QUA9>3.0.CO;2-N
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Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins.
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- International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 714, doi. 10.1002/(SICI)1097-461X(2000)76:6<714::AID-QUA4>3.0.CO;2-F
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New aspects of H.
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- International Journal of Quantum Chemistry, 1999, v. 73, n. 2, p. 197, doi. 10.1002/(SICI)1097-461X(1999)73:2<197::AID-QUA13>3.0.CO;2-R
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- Article
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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- Article
Mechanisms of metalloenzymes studied by quantum chemical methods.
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- Quarterly Reviews of Biophysics, 2003, v. 36, n. 1, p. 91, doi. 10.1017/S0033583502003827
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- Article
A theoretical study of atomic oxygen chemisorption on the Ni(100) and Ni(111) surfaces.
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- International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1149, doi. 10.1002/qua.560420506
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On the internally contracted multireference CI method with full contraction.
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- International Journal of Quantum Chemistry, 1992, v. 41, n. 1, p. 153, doi. 10.1002/qua.560410114
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- Article
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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- Publication type:
- Article
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.
- Published in:
- Angewandte Chemie, 2005, v. 117, n. 19, p. 2999, doi. 10.1002/ange.200463072
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- Article
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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- Article