| 1 | Mechanism of Substrate Activation by Tryptophan Hydroxylase: A Computational Study | 1.8 | 2 | Citations (PDF) |
| 2 | Biomimetic [MFe3S4]3+ Cubanes (M = V/Mo) as Catalysts for a Fischer–Tropsch-like Hydrocarbon Synthesis─A Computational Study | 4.6 | 2 | Citations (PDF) |
| 3 | CO
2
adsorption in natural deep eutectic solvents: insights from quantum mechanics and molecular dynamics | 2.7 | 8 | Citations (PDF) |
| 4 | Influence of Asymmetrical Ligand Substitution on the Formation, Stability, and Reactivity of Ruthenium(III)‐Hypochlorite Complexes | 3.4 | 0 | Citations (PDF) |
| 5 | What Factors Determine the Brevione B Desaturation Mechanism in the Nonheme Iron Dioxygenase BrvJ? | 3.4 | 9 | Citations (PDF) |
| 6 | CO
2
reduction to CO on an iron-porphyrin complex with crown-ether appended cation-binding site | 3.0 | 4 | Citations (PDF) |
| 7 | Defluorination of Fluorophenols by a Heme Dehaloperoxidase: Insights into the Defluorination Mechanism | 12.4 | 12 | Citations (PDF) |
| 8 | Insights into Active Site Cysteine Residues in Mycobacterium tuberculosis Enzymes: Potential Targets for Anti-Tuberculosis Intervention | 4.4 | 2 | Citations (PDF) |
| 9 | Debate of Nucleophilic versus Electrophilic Oxidative Aldehyde Deformylation by Mononuclear Nonheme Iron(III)-Peroxo and Iron(IV)-Oxo Complexes | 15.0 | 9 | Citations (PDF) |
| 10 | CO<sub>2</sub> Reduction on a Manganese‐Porphyrin System. How Does Manganese Compare to Iron? | 0.9 | 0 | Citations (PDF) |
| 11 | Methylene Group Insertion into a C–N Bond: The Mechanism for the Biosynthesis of Dehydrofosmidomycin by a Nonheme Iron Oxygenase | 12.4 | 3 | Citations (PDF) |
| 12 | Nitrile Hydroboration by Cooperative Iron Catalysis: An Experimental and Computational Study | 3.4 | 3 | Citations (PDF) |
| 13 | Computational Study Into the Oxidative Ring‐Closure Mechanism During the Biosynthesis of Deoxypodophyllotoxin | 3.4 | 22 | Citations (PDF) |
| 14 | Catalytic divergencies in the mechanism of L-arginine hydroxylating nonheme iron enzymes | 3.5 | 12 | Citations (PDF) |
| 15 | QM/MM Study Into the Mechanism of Oxidative C=C Double Bond Cleavage by Lignostilbene‐α,β‐Dioxygenase | 3.4 | 5 | Citations (PDF) |
| 16 | Enhanced Reactivity through Equatorial Sulfur Coordination in Nonheme Iron(IV)–Oxo Complexes: Insights from Experiment and Theory | 4.6 | 17 | Citations (PDF) |
| 17 | An Active Site Tyr Residue Guides the Regioselectivity of Lysine Hydroxylation by Nonheme Iron Lysine-4-hydroxylase Enzymes through Proton-Coupled Electron Transfer | 15.0 | 35 | Citations (PDF) |
| 18 | Axial Ligation Impedes Proton-Coupled Electron-Transfer Reactivity of a Synthetic Compound-I Analogue | 15.0 | 20 | Citations (PDF) |
| 19 | Machine learning-aided engineering of a cytochrome P450 for optimal bioconversion of lignin fragments | 2.7 | 11 | Citations (PDF) |
| 20 | Probing Ferryl Reactivity in a Nonheme Iron Oxygenase Using an Expanded Genetic Code | 12.4 | 12 | Citations (PDF) |
| 21 | A Cytochrome P450 TxtE Model System with Mechanistic and Theoretical Evidence for a Heme Peroxynitrite Active Species | 1.4 | 4 | Citations (PDF) |
| 22 | Mechanism of the Oxidative Ring-Closure Reaction during Gliotoxin Biosynthesis by Cytochrome P450 GliF | 4.4 | 6 | Citations (PDF) |
| 23 | Unraveling Chlorite Oxidation Pathways in Equatorially Heteroatom-Substituted Nonheme Iron Complexes | 4.5 | 8 | Citations (PDF) |
| 24 | Titelbild: A Cytochrome P450 TxtE Model System with Mechanistic and Theoretical Evidence for a Heme Peroxynitrite Active Species (Angew. Chem. 49/2024) | 1.4 | 0 | Citations (PDF) |
| 25 | Dehydrogenative α‐Oxygenation of Cyclic Ethers by a High‐Valent Manganese(IV)‐Oxo Species | 1.8 | 2 | Citations (PDF) |
| 26 | Biotransformation of Bisphenol by Human Cytochrome P450 2C9 Enzymes: A Density Functional Theory Study | 4.6 | 36 | Citations (PDF) |
| 27 | Underlying Role of Hydrophobic Environments in Tuning Metal Elements for Efficient Enzyme Catalysis | 15.0 | 29 | Citations (PDF) |
| 28 | Melatonin Activation by Cytochrome P450 Isozymes: How Does CYP1A2 Compare to CYP1A1? | 4.4 | 19 | Citations (PDF) |
| 29 | Caffeine Biodegradation by Cytochrome P450 1A2. What Determines the Product Distributions? | 3.4 | 42 | Citations (PDF) |
| 30 | Defluorination of Fluorophenols by a Nonheme Iron(IV)‐Oxo Species: Observation of a New Intermediate Along the Reaction | 3.4 | 21 | Citations (PDF) |
| 31 | How Is Substrate Halogenation Triggered by the Vanadium Haloperoxidase from Curvularia inaequalis? | 12.4 | 29 | Citations (PDF) |
| 32 | Reactivity Differences of Trigonal Pyramidal Nonheme Iron(IV)‐Oxo and Iron(III)‐Oxo Complexes: Experiment and Theory | 3.4 | 13 | Citations (PDF) |
| 33 | Heterogenised catalysts for the H-transfer reduction reaction of aldehydes: influence of solvent and solvation effects on reaction performances | 2.7 | 1 | Citations (PDF) |
| 34 | Insights into Cytochrome P450 Enzyme Catalyzed Defluorination of Aromatic Fluorides | 14.4 | 22 | Citations (PDF) |
| 35 | How Does the Nonheme Iron Enzyme NapI React through l-Arginine Desaturation Rather Than Hydroxylation? A Quantum Mechanics/Molecular Mechanics Study | 12.4 | 53 | Citations (PDF) |
| 36 | Computational Study on the Influence of Mo/V Centers on the Electronic Structure and Hydrazine Reduction Capability of [MFe3S4]3+/2+ Complexes | 4.6 | 4 | Citations (PDF) |
| 37 | Mechanism of CO2 Reduction to Methanol with H2 on an Iron(II)‐scorpionate Catalyst | 3.4 | 9 | Citations (PDF) |
| 38 | Disproportionation of H2O2 to Dioxygen on a Nonheme Iron Center. A Computational Study | 3.6 | 2 | Citations (PDF) |
| 39 | Equatorial Perturbation Driven Reaction Bifurcation in Non‐Heme Iron Complexes for Chlorite Oxidation | 1.8 | 4 | Citations (PDF) |
| 40 | Melatonin Activation by Human Cytochrome P450 Enzymes: A Comparison between Different Isozymes | 4.2 | 14 | Citations (PDF) |
| 41 | Oxidative dehalogenation of halophenols by high-valent nonheme iron(iv)-oxo intermediates | 3.0 | 9 | Citations (PDF) |
| 42 | Biodegradation of Herbicides by a Plant Nonheme Iron Dioxygenase: Mechanism and Selectivity of Substrate Analogues | 3.4 | 9 | Citations (PDF) |
| 43 | Electrostatic Perturbations in the Substrate‐Binding Pocket of Taurine/α‐Ketoglutarate Dioxygenase Determine its Selectivity | 3.4 | 63 | Citations (PDF) |
| 44 | Cluster Model Study into the Catalytic Mechanism of α-Ketoglutarate Biodegradation by the Ethylene-Forming Enzyme Reveals Structural Differences with Nonheme Iron Hydroxylases | 12.4 | 45 | Citations (PDF) |
| 45 | Mechanism of substrate inhibition in cytochrome-c dependent NO reductases from denitrifying bacteria (cNORs) | 3.0 | 4 | Citations (PDF) |
| 46 | Local Charge Distributions, Electric Dipole Moments, and Local Electric Fields Influence Reactivity Patterns and Guide Regioselectivities in α-Ketoglutarate-Dependent Non-heme Iron Dioxygenases | 17.0 | 95 | Citations (PDF) |
| 47 | Second Coordination Sphere Effects on the Mechanistic Pathways for Dioxygen Activation by a Ferritin: Involvement of a Tyr Radical and the Identification of a Cation Binding Site | 2.6 | 27 | Citations (PDF) |
| 48 | What Drives Radical Halogenation versus Hydroxylation in Mononuclear Nonheme Iron Complexes? A Combined Experimental and Computational Study | 15.0 | 65 | Citations (PDF) |
| 49 | A GFET Nitrile Sensor Using a Graphene‐Binding Fusion Protein | 17.0 | 8 | Citations (PDF) |
| 50 | Can the isonitrile biosynthesis enzyme ScoE assist with the biosynthesis of isonitrile groups in drug molecules? A computational study | 2.7 | 5 | Citations (PDF) |
| 51 | Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3 | 2.7 | 8 | Citations (PDF) |
| 52 | Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation? | 2.7 | 22 | Citations (PDF) |
| 53 | A comprehensive insight into aldehyde deformylation: mechanistic implications from biology and chemistry | 2.6 | 49 | Citations (PDF) |
| 54 | What Determines the Selectivity of Arginine Dihydroxylation by the Nonheme Iron Enzyme OrfP? | 3.4 | 35 | Citations (PDF) |
| 55 | Theoretical studies unveil the unusual bonding in oxygenation reactions involving cobalt(ii)-iodylarene complexes | 3.4 | 4 | Citations (PDF) |
| 56 | How Do Electrostatic Perturbations of the Protein Affect the Bifurcation Pathways of Substrate Hydroxylation versus Desaturation in the Nonheme Iron-Dependent Viomycin Biosynthesis Enzyme? | 2.5 | 55 | Citations (PDF) |
| 57 | Glutarate Hydroxylation by the Carbon Starvation-Induced Protein D: A Computational Study into the Stereo- and Regioselectivities of the Reaction | 4.6 | 15 | Citations (PDF) |
| 58 | Mechanism of Oxidative Ring‐Closure as Part of the Hygromycin Biosynthesis Step by a Nonheme Iron Dioxygenase | 3.6 | 20 | Citations (PDF) |
| 59 | A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase | 6.5 | 19 | Citations (PDF) |
| 60 | Substrate sulfoxidation by a biomimetic cytochrome P450 Compound I mimic: How do porphyrin and phthalocyanine equatorial ligands compare? | 1.6 | 4 | Citations (PDF) |
| 61 | Density Functional Theory Study into the Reaction Mechanism of Isonitrile Biosynthesis by the Nonheme Iron Enzyme ScoE | 2.5 | 15 | Citations (PDF) |
| 62 | Electrostatic Perturbations from the Protein Affect C−H Bond Strengths of the Substrate and Enable Negative Catalysis in the TmpA Biosynthesis Enzyme | 3.4 | 28 | Citations (PDF) |
| 63 | pH Changes That Induce an Axial Ligand Effect on Nonheme Iron(IV) Oxo Complexes with an Appended Aminopropyl Functionality | 4.6 | 3 | Citations (PDF) |
| 64 | Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge | 2.4 | 17 | Citations (PDF) |
| 65 | Product Distributions of Cytochrome P450 OleTJE with Phenyl-Substituted Fatty Acids: A Computational Study | 4.4 | 11 | Citations (PDF) |
| 66 | Inspiration from Nature: Influence of Engineered Ligand Scaffolds and Auxiliary Factors on the Reactivity of Biomimetic Oxidants | 12.4 | 106 | Citations (PDF) |
| 67 | Negative catalysis / non-Bell-Evans-Polanyi reactivity by metalloenzymes: Examples from mononuclear heme and non-heme iron oxygenases | 23.1 | 70 | Citations (PDF) |
| 68 | Structure and Functional Differences of Cysteine and 3‐Mercaptopropionate Dioxygenases: A Computational Study | 3.4 | 33 | Citations (PDF) |
| 69 | Proton-coupled electron transfer reactivities of electronically divergent heme superoxide intermediates: a kinetic, thermodynamic, and theoretical study | 7.1 | 33 | Citations (PDF) |
| 70 | Can a Mononuclear Iron(III)‐Superoxo Active Site Catalyze the Decarboxylation of Dodecanoic Acid in UndA to Produce Biofuels? | 3.4 | 34 | Citations (PDF) |
| 71 | Computational Study on the Catalytic Reaction Mechanism of Heme Haloperoxidase Enzymes | 2.0 | 7 | Citations (PDF) |
| 72 | Second‐Coordination Sphere Effects on Selectivity and Specificity of Heme and Nonheme Iron Enzymes | 3.4 | 142 | Citations (PDF) |
| 73 | Hydroxyl Transfer to Carbon Radicals by Mn(OH) vs Fe(OH) Corrole Complexes | 4.6 | 29 | Citations (PDF) |
| 74 | How Do Vanadium Chloroperoxidases Generate Hypochlorite from Hydrogen Peroxide and Chloride? A Computational Study | 12.4 | 33 | Citations (PDF) |
| 75 | How Do Metal Ions Modulate the Rate‐Determining Electron‐Transfer Step in Cytochrome P450 Reactions? | 3.4 | 29 | Citations (PDF) |
| 76 | Fe-Catalyzed Aziridination Is Governed by the Electron Affinity of the Active Imido-Iron Species | 12.4 | 55 | Citations (PDF) |
| 77 | Catalytic Mechanism of Aromatic Nitration by Cytochrome P450 TxtE: Involvement of a Ferric-Peroxynitrite Intermediate | 15.0 | 94 | Citations (PDF) |
| 78 | How external perturbations affect the chemoselectivity of substrate activation by cytochrome P450 OleTJE | 2.7 | 23 | Citations (PDF) |
| 79 | Bioengineering of Cytochrome P450 OleTJE: How Does Substrate Positioning Affect the Product Distributions? | 4.2 | 34 | Citations (PDF) |
| 80 | Computational Study on O–O Bond Formation on a Mononuclear Non‐Heme Iron Center | 1.8 | 4 | Citations (PDF) |
| 81 | Cross-linking of aromatic phenolate groups by cytochrome P450 enzymes: a model for the biosynthesis of vancomycin by OxyB | 2.6 | 35 | Citations (PDF) |
| 82 | Comparison of Free-Energy Methods to Calculate the Barriers for the Nucleophilic Substitution of Alkyl Halides by Hydroxide | 2.7 | 8 | Citations (PDF) |
| 83 | Lignin Biodegradation by a Cytochrome P450 Enzyme: A Computational Study into Syringol Activation by GcoA | 3.4 | 49 | Citations (PDF) |
| 84 | Computational studies of DNA base repair mechanisms by nonheme iron dioxygenases: selective epoxidation and hydroxylation pathways | 3.0 | 20 | Citations (PDF) |
| 85 | O2 Activation by Non-Heme Thiolate-Based Dinuclear Fe Complexes | 4.6 | 28 | Citations (PDF) |
| 86 | Sluggish reactivity by a nonheme iron(iv)-tosylimido complex as compared to its oxo analogue | 3.0 | 27 | Citations (PDF) |
| 87 | How Does Replacement of the Axial Histidine Ligand in Cytochrome c Peroxidase by Nδ-Methyl Histidine Affect Its Properties and Functions? A Computational Study | 4.4 | 9 | Citations (PDF) |
| 88 | The Hunt for the Closed Conformation of the Fruit‐Ripening Enzyme 1‐Aminocyclopropane‐1‐carboxylic Oxidase: A Combined Electron Paramagnetic Resonance and Molecular Dynamics Study | 3.4 | 9 | Citations (PDF) |
| 89 | Mechanistic Investigation of Oxygen Rebound in a Mononuclear Nonheme Iron Complex | 4.6 | 18 | Citations (PDF) |
| 90 | CO2 Reduction on an Iron-Porphyrin Center: A Computational Study | 2.5 | 69 | Citations (PDF) |
| 91 | Mechanism of Oxidative Activation of Fluorinated Aromatic Compounds by N‐Bridged Diiron‐Phthalocyanine: What Determines the Reactivity? | 3.4 | 60 | Citations (PDF) |
| 92 | Second-Coordination Sphere Effect on the Reactivity of Vanadium–Peroxo Complexes: A Computational Study | 4.6 | 8 | Citations (PDF) |
| 93 | Properties and reactivity of μ-nitrido-bridged dimetal porphyrinoid complexes: how does ruthenium compare to iron? | 2.5 | 7 | Citations (PDF) |
| 94 | Interplay Between Steric and Electronic Effects: A Joint Spectroscopy and Computational Study of Nonheme Iron(IV)‐Oxo Complexes | 3.4 | 66 | Citations (PDF) |
| 95 | Hydrogen by Deuterium Substitution in an Aldehyde Tunes the Regioselectivity by a Nonheme Manganese(III)–Peroxo Complex | 1.4 | 16 | Citations (PDF) |
| 96 | Flavonol biosynthesis by nonheme iron dioxygenases: A computational study into the structure and mechanism | 3.0 | 21 | Citations (PDF) |
| 97 | Hydrogen by Deuterium Substitution in an Aldehyde Tunes the Regioselectivity by a Nonheme Manganese(III)–Peroxo Complex | 14.4 | 54 | Citations (PDF) |
| 98 | A Non-Heme Diiron Complex for (Electro)catalytic Reduction of Dioxygen: Tuning the Selectivity through Electron Delivery | 15.0 | 95 | Citations (PDF) |
| 99 | Regio‐ and Enantio‐selective Chemo‐enzymatic C−H‐Lactonization of Decanoic Acid to (S)‐δ‐Decalactone | 14.4 | 72 | Citations (PDF) |
| 100 | Regio‐ and Enantio‐selective Chemo‐enzymatic C−H‐Lactonization of Decanoic Acid to (S)‐δ‐Decalactone | 1.4 | 8 | Citations (PDF) |
| 101 | The Equatorial Ligand Effect on the Properties and Reactivity of Iron(V) Oxo Intermediates | 3.4 | 21 | Citations (PDF) |
| 102 | Equatorial ligand plane perturbations lead to a spin-state change in an iron(iii) porphyrin dimer | 3.0 | 24 | Citations (PDF) |
| 103 | Selective Hydrogen Atom Abstraction from Dihydroflavonol by a Nonheme Iron Center Is the Key Step in the Enzymatic Flavonol Synthesis and Avoids Byproducts | 15.0 | 90 | Citations (PDF) |
| 104 | Hydrogen Atom Abstraction by High-Valent Fe(OH) versus Mn(OH) Porphyrinoid Complexes: Mechanistic Insights from Experimental and Computational Studies | 4.6 | 35 | Citations (PDF) |
| 105 | Reactivity patterns of vanadium(iv/v)-oxo complexes with olefins in the presence of peroxides: a computational study | 3.0 | 19 | Citations (PDF) |
| 106 | How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study | 15.0 | 84 | Citations (PDF) |
| 107 | Selective Formation of an FeIVO or an FeIIIOOH Intermediate From Iron(II) and H2O2: Controlled Heterolytic versus Homolytic Oxygen–Oxygen Bond Cleavage by the Second Coordination Sphere | 14.4 | 82 | Citations (PDF) |
| 108 | Mechanistic Studies of Fatty Acid Activation by CYP152 Peroxygenases Reveal Unexpected Desaturase Activity | 12.4 | 99 | Citations (PDF) |
| 109 | Selective Formation of an FeIVO or an FeIIIOOH Intermediate From Iron(II) and H2O2: Controlled Heterolytic versus Homolytic Oxygen–Oxygen Bond Cleavage by the Second Coordination Sphere | 1.4 | 26 | Citations (PDF) |
| 110 | Hydrogen Atom vs. Hydride Transfer in Cytochrome P450 Oxidations: A Combined Mass Spectrometry and Computational Study | 1.8 | 9 | Citations (PDF) |
| 111 | Can Manganese(III)‐Iodosylarene Act as an Oxidant Alongside High‐Valent Manganese(V)‐Oxo Complexes? | 1.7 | 5 | Citations (PDF) |
| 112 | Nitrogen Reduction to Ammonia on a Biomimetic Mononuclear Iron Centre: Insights into the Nitrogenase Enzyme | 3.4 | 48 | Citations (PDF) |
| 113 | Mechanistic Insight on the Activity and Substrate Selectivity of Nonheme Iron Dioxygenases | 6.7 | 44 | Citations (PDF) |
| 114 | Does Substrate Positioning Affect the Selectivity and Reactivity in the Hectochlorin Biosynthesis Halogenase? | 3.5 | 49 | Citations (PDF) |
| 115 | Catalytic Mechanism of Nogalamycin Monoxygenase: How Does Nature Synthesize Antibiotics without a Metal Cofactor? | 2.7 | 11 | Citations (PDF) |
| 116 | Dramatic rate-enhancement of oxygen atom transfer by an iron(iv)-oxo species by equatorial ligand field perturbations | 3.0 | 47 | Citations (PDF) |
| 117 | A Comparative Review on the Catalytic Mechanism of Nonheme Iron Hydroxylases and Halogenases | 3.7 | 74 | Citations (PDF) |
| 118 | Group Transfer to an Aliphatic Bond: A Biomimetic Study Inspired by Nonheme Iron Halogenases | 12.4 | 41 | Citations (PDF) |
| 119 | Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes | 4.4 | 18 | Citations (PDF) |
| 120 | Solvent‐ and Halide‐Induced (Inter)conversion between Iron(II)‐Disulfide and Iron(III)‐Thiolate Complexes | 3.4 | 22 | Citations (PDF) |
| 121 | Oxygen Atom Transfer Using an Iron(IV)‐Oxo Embedded in a Tetracyclic N‐Heterocyclic Carbene System: How Does the Reactivity Compare to Cytochrome P450 Compound I? | 3.4 | 41 | Citations (PDF) |
| 122 | Modulation of Antimalarial Activity at a Putative Bisquinoline Receptor In Vivo Using Fluorinated Bisquinolines | 3.4 | 13 | Citations (PDF) |
| 123 | Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant? | 3.4 | 85 | Citations (PDF) |
| 124 | Glutathione binding to dirhodium tetraacetate: a spectroscopic, mass spectral and computational study of an anti-tumour compound | 2.5 | 7 | Citations (PDF) |
| 125 | A High‐Valent Non‐Heme μ‐Oxo Manganese(IV) Dimer Generated from a Thiolate‐Bound Manganese(II) Complex and Dioxygen | 14.4 | 34 | Citations (PDF) |
| 126 | Sulfoxide Synthase versus Cysteine Dioxygenase Reactivity in a Nonheme Iron Enzyme | 15.0 | 119 | Citations (PDF) |
| 127 | A High‐Valent Non‐Heme μ‐Oxo Manganese(IV) Dimer Generated from a Thiolate‐Bound Manganese(II) Complex and Dioxygen | 1.4 | 12 | Citations (PDF) |
| 128 | Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory | 3.4 | 22 | Citations (PDF) |
| 129 | Features of reactive cysteines discovered through computation: from kinase inhibition to enrichment around protein degrons | 3.4 | 23 | Citations (PDF) |
| 130 | Keto–Enol Tautomerization Triggers an Electrophilic Aldehyde Deformylation Reaction by a Nonheme Manganese(III)-Peroxo Complex | 15.0 | 94 | Citations (PDF) |
| 131 | Understanding How Prolyl-4-hydroxylase Structure Steers a Ferryl Oxidant toward Scission of a Strong C–H Bond | 15.0 | 96 | Citations (PDF) |
| 132 | Recombinant silicateins as model biocatalysts in organosiloxane chemistry | 7.5 | 32 | Citations (PDF) |
| 133 | Biodegradation of Cosmetics Products: A Computational Study of Cytochrome P450 Metabolism of Phthalates | 2.7 | 23 | Citations (PDF) |
| 134 | How Are Substrate Binding and Catalysis Affected by Mutating Glu127 and Arg161 in Prolyl-4-hydroxylase? A QM/MM and MD Study | 3.5 | 17 | Citations (PDF) |
| 135 | Challenging Density Functional Theory Calculations with Hemes and Porphyrins | 4.4 | 32 | Citations (PDF) |
| 136 | Influence of cysteine 164 on active site structure in rat cysteine dioxygenase | 2.5 | 25 | Citations (PDF) |
| 137 | Arene activation by a nonheme iron(III)–hydroperoxo complex: pathways leading to phenol and ketone products | 2.5 | 17 | Citations (PDF) |
| 138 | Deformylation Reaction by a Nonheme Manganese(III)–Peroxo Complex via Initial Hydrogen‐Atom Abstraction | 1.4 | 25 | Citations (PDF) |
| 139 | A Systematic Account on Aromatic Hydroxylation by a Cytochrome P450 Model Compound I: A Low‐Pressure Mass Spectrometry and Computational Study | 3.4 | 80 | Citations (PDF) |
| 140 | Influence of Ligand Architecture in Tuning Reaction Bifurcation Pathways for Chlorite Oxidation by Non-Heme Iron Complexes | 4.6 | 22 | Citations (PDF) |
| 141 | Deformylation Reaction by a Nonheme Manganese(III)–Peroxo Complex via Initial Hydrogen‐Atom Abstraction | 14.4 | 95 | Citations (PDF) |
| 142 | Singlet versus Triplet Reactivity in an Mn(V)–Oxo Species: Testing Theoretical Predictions Against Experimental Evidence | 15.0 | 99 | Citations (PDF) |
| 143 | Substrate Sulfoxidation by an Iron(IV)-Oxo Complex: Benchmarking Computationally Calculated Barrier Heights to Experiment | 2.5 | 97 | Citations (PDF) |
| 144 | Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs | 3.4 | 160 | Citations (PDF) |
| 145 | An iron–oxygen intermediate formed during the catalytic cycle of cysteine dioxygenase | 3.4 | 81 | Citations (PDF) |
| 146 | Origin of the Regioselective Fatty‐Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production? | 3.4 | 114 | Citations (PDF) |
| 147 | Origin of the Enhanced Reactivity of μ-Nitrido-Bridged Diiron(IV)-Oxo Porphyrinoid Complexes over Cytochrome P450 Compound I | 12.4 | 113 | Citations (PDF) |
| 148 | Structure and Mechanism Leading to Formation of the Cysteine Sulfinate Product Complex of a Biomimetic Cysteine Dioxygenase Model | 3.4 | 29 | Citations (PDF) |
| 149 | Alkyl Chain Growth on a Transition Metal Center: How Does Iron Compare to Ruthenium and Osmium? | 4.4 | 0 | Citations (PDF) |
| 150 | Catalytic Mechanism of Cofactor-Free Dioxygenases and How They Circumvent Spin-Forbidden Oxygenation of Their Substrates | 15.0 | 82 | Citations (PDF) |
| 151 | A comprehensive test set of epoxidation rate constants for iron(
iv
)–oxo porphyrin cation radical complexes | 7.1 | 105 | Citations (PDF) |
| 152 | Identification and Spectroscopic Characterization of Nonheme Iron(III) Hypochlorite Intermediates | 1.4 | 13 | Citations (PDF) |
| 153 | Identification and Spectroscopic Characterization of Nonheme Iron(III) Hypochlorite Intermediates | 14.4 | 46 | Citations (PDF) |
| 154 | Spin-State Ordering in Hydroxo-Bridged Diiron(III)bisporphyrin Complexes | 4.6 | 51 | Citations (PDF) |
| 155 | Hydrogen‐Bonding Interactions Trigger a Spin‐Flip in Iron(III) Porphyrin Complexes | 1.4 | 36 | Citations (PDF) |
| 156 | Site-selective formation of an iron(iv)–oxo species at the more electron-rich iron atom of heteroleptic μ-nitrido diiron phthalocyanines | 7.1 | 89 | Citations (PDF) |
| 157 | Drug Metabolism by Cytochrome P450 Enzymes: What Distinguishes the Pathways Leading to Substrate Hydroxylation Over Desaturation? | 3.4 | 132 | Citations (PDF) |
| 158 | A Trimetal Carbene with Reactivity Reminiscent of Fischer–Tropsch Catalysis | 2.9 | 5 | Citations (PDF) |
| 159 | Hydrogen‐Bonding Interactions Trigger a Spin‐Flip in Iron(III) Porphyrin Complexes | 14.4 | 98 | Citations (PDF) |
| 160 | Differences and Comparisons of the Properties and Reactivities of Iron(III)–hydroperoxo Complexes with Saturated Coordination Sphere | 3.4 | 77 | Citations (PDF) |
| 161 | Thioether-ligated iron(ii) and iron(iii)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere | 3.0 | 37 | Citations (PDF) |
| 162 | Long-Range Electron Transfer Triggers Mechanistic Differences between Iron(IV)-Oxo and Iron(IV)-Imido Oxidants | 15.0 | 117 | Citations (PDF) |
| 163 | Experimental and Computational Evidence for the Mechanism of Intradiol Catechol Dioxygenation by Non‐Heme Iron(III) Complexes | 3.4 | 24 | Citations (PDF) |
| 164 | Origin of the Proton-transfer Step in the Cofactor-free (1H)-3-Hydroxy-4-oxoquinaldine 2,4-Dioxygenase | 2.2 | 34 | Citations (PDF) |
| 165 | Metabolism of Halogenated Alkanes by Cytochrome P450 enzymes. Aerobic Oxidation versus Anaerobic Reduction | 3.0 | 26 | Citations (PDF) |
| 166 | Direct Observation of a Nonheme Iron(IV)–Oxo Complex That Mediates Aromatic C–F Hydroxylation | 15.0 | 77 | Citations (PDF) |
| 167 | Oxygen-Atom Transfer Reactivity of Axially Ligated Mn(V)–Oxo Complexes: Evidence for Enhanced Electrophilic and Nucleophilic Pathways | 15.0 | 84 | Citations (PDF) |
| 168 | Properties and reactivities of nonheme iron(iv)–oxo versus iron(v)–oxo: long-range electron transfer versus hydrogen atom abstraction | 2.7 | 7 | Citations (PDF) |
| 169 | Dramatic Influence of an Anionic Donor on the Oxygen‐Atom Transfer Reactivity of a MnV–Oxo Complex | 3.4 | 30 | Citations (PDF) |
| 170 | Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes | 3.4 | 146 | Citations (PDF) |
| 171 | Secondary Coordination Sphere Influence on the Reactivity of Nonheme Iron(II) Complexes: An Experimental and DFT Approach | 15.0 | 114 | Citations (PDF) |
| 172 | Synthesis and Ligand Non-Innocence of Thiolate-Ligated (N4S) Iron(II) and Nickel(II) Bis(imino)pyridine Complexes | 4.6 | 23 | Citations (PDF) |
| 173 | Inversion of Enantioselectivity of a Mononuclear Non‐Heme Iron(II)‐dependent Hydroxylase by Tuning the Interplay of Metal‐Center Geometry and Protein Structure | 14.4 | 68 | Citations (PDF) |
| 174 | Mechanistic insight into halide oxidation by non-heme iron complexes. Haloperoxidase versus halogenase activity | 3.4 | 50 | Citations (PDF) |
| 175 | Does Hydrogen‐Bonding Donation to Manganese(IV)–Oxo and Iron(IV)–Oxo Oxidants Affect the Oxygen‐Atom Transfer Ability? A Computational Study | 3.4 | 83 | Citations (PDF) |
| 176 | Comparison of the Reactivity of Nonheme Iron(IV)–Oxo versus Iron(IV)–Imido Complexes: Which is the Better Oxidant? | 14.4 | 99 | Citations (PDF) |
| 177 | Intrinsic properties and reactivities of mononuclear nonheme iron–oxygen complexes bearing the tetramethylcyclam ligand | 23.1 | 166 | Citations (PDF) |
| 178 | Rationalization of the Barrier Height for p-Z-styrene Epoxidation by Iron(IV)-Oxo Porphyrin Cation Radicals with Variable Axial Ligands | 4.6 | 69 | Citations (PDF) |
| 179 | Generation of a High-Valent Iron Imido Corrolazine Complex and NR Group Transfer Reactivity | 4.6 | 62 | Citations (PDF) |
| 180 | Inversion of Enantioselectivity of a Mononuclear Non‐Heme Iron(II)‐dependent Hydroxylase by Tuning the Interplay of Metal‐Center Geometry and Protein Structure | 1.4 | 20 | Citations (PDF) |
| 181 | Comparison of the Reactivity of Nonheme Iron(IV)–Oxo versus Iron(IV)–Imido Complexes: Which is the Better Oxidant? | 1.4 | 26 | Citations (PDF) |
| 182 | Cysteine protease inhibition by nitrile-based inhibitors: a computational study | 3.5 | 29 | Citations (PDF) |
| 183 | Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter | 3.4 | 40 | Citations (PDF) |
| 184 | Predictive studies of H-atom abstraction reactions by an iron(iv)–oxo corrole cation radical oxidant | 3.4 | 20 | Citations (PDF) |
| 185 | Valence Tautomerism in a High-Valent Manganese–Oxo Porphyrinoid Complex Induced by a Lewis Acid | 15.0 | 167 | Citations (PDF) |
| 186 | Modeling Flexible Pharmacophores with Distance Geometry, Scoring, and Bound Stretching | 4.5 | 5 | Citations (PDF) |
| 187 | Mechanism of S-Oxygenation by a Cysteine Dioxygenase Model Complex | 2.5 | 43 | Citations (PDF) |
| 188 | Axial Ligand Effect On The Rate Constant of Aromatic Hydroxylation By Iron(IV)–Oxo Complexes Mimicking Cytochrome P450 Enzymes | 2.7 | 74 | Citations (PDF) |
| 189 | Regioselectivity of substrate hydroxylation versus halogenation by a nonheme iron(IV)–oxo complex: possibility of rearrangement pathways | 2.5 | 38 | Citations (PDF) |
| 190 | Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes | 2.6 | 17 | Citations (PDF) |
| 191 | Regioselectivity of aliphatic versus aromatic hydroxylation by a nonheme iron(ii)-superoxo complex | 2.7 | 12 | Citations (PDF) |
| 192 | The Accuracy of Density Functional Theory Calculations in Biocatalysis | 0.0 | 4 | Citations (PDF) |
| 193 | Nonheme ferric hydroperoxo intermediates are efficient oxidants of bromide oxidation | 3.4 | 71 | Citations (PDF) |
| 194 | Oxidative properties of a nonheme Ni(ii)(O2) complex: Reactivity patterns for C–H activation, aromatic hydroxylation and heteroatom oxidation | 3.4 | 24 | Citations (PDF) |
| 195 | Theoretical Study on the Mechanism of the Oxygen Activation Process in Cysteine Dioxygenase Enzymes | 15.0 | 215 | Citations (PDF) |
| 196 | van der Waals Equation of State Revisited: Importance of the Dispersion Correction | 2.7 | 22 | Citations (PDF) |
| 197 | Manganese substituted Compound I of cytochrome P450 biomimetics: A comparative reactivity study of MnV-oxo versus MnIV-oxo species | 2.8 | 40 | Citations (PDF) |
| 198 | Polarizability-based equation of state: Application to CO, N2 and O2 | 2.7 | 5 | Citations (PDF) |
| 199 | A Manganese(V)–Oxo π-Cation Radical Complex: Influence of One-Electron Oxidation on Oxygen-Atom Transfer | 15.0 | 79 | Citations (PDF) |
| 200 | The Axial Ligand Effect on Aliphatic and Aromatic Hydroxylation by Non‐heme Iron(IV)–oxo Biomimetic Complexes | 3.0 | 49 | Citations (PDF) |
| 201 | Effect of the Axial Ligand on Substrate Sulfoxidation Mediated by Iron(IV)–Oxo Porphyrin Cation Radical Oxidants | 3.4 | 88 | Citations (PDF) |
| 202 | Ein biomimetisches Hydroperoxo‐Eisen(III)‐Porphyrin‐Intermediat | 1.4 | 11 | Citations (PDF) |
| 203 | Unprecedented Rate Enhancements of Hydrogen‐Atom Transfer to a Manganese(V)–Oxo Corrolazine Complex | 1.4 | 32 | Citations (PDF) |
| 204 | Unprecedented Rate Enhancements of Hydrogen‐Atom Transfer to a Manganese(V)–Oxo Corrolazine Complex | 14.4 | 135 | Citations (PDF) |
| 205 | What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants? | 15.0 | 176 | Citations (PDF) |
| 206 | Trends in Substrate Hydroxylation Reactions by Heme and Nonheme Iron(IV)-Oxo Oxidants Give Correlations between Intrinsic Properties of the Oxidant with Barrier Height | 15.0 | 191 | Citations (PDF) |
| 207 | Steric Factors Override Thermodynamic Driving Force in Regioselectivity of Proline Hydroxylation by Prolyl-4-hydroxylase Enzymes | 2.5 | 47 | Citations (PDF) |
| 208 | New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: a QM/MM study | 3.4 | 10 | Citations (PDF) |
| 209 | Assignment of the Vibrational Spectra of Enzyme-Bound Tryptophan Tryptophyl Quinones Using a Combined QM/MM Approach | 2.5 | 7 | Citations (PDF) |
| 210 | Nuclear Quantum Tunneling in the Light-activated Enzyme Protochlorophyllide Oxidoreductase | 2.2 | 89 | Citations (PDF) |
| 211 | Structural Characterization and Remarkable Axial Ligand Effect on the Nucleophilic Reactivity of a Nonheme Manganese(III)–Peroxo Complex | 1.4 | 29 | Citations (PDF) |
| 212 | How Does the Axial Ligand of Cytochrome P450 Biomimetics Influence the Regioselectivity of Aliphatic versus Aromatic Hydroxylation? | 3.4 | 84 | Citations (PDF) |
| 213 | Origin of the Correlation of the Rate Constant of Substrate Hydroxylation by Nonheme Iron(IV)–oxo Complexes with the Bond‐Dissociation Energy of the CH Bond of the Substrate | 3.4 | 101 | Citations (PDF) |
| 214 | Structural Characterization and Remarkable Axial Ligand Effect on the Nucleophilic Reactivity of a Nonheme Manganese(III)–Peroxo Complex | 14.4 | 123 | Citations (PDF) |
| 215 | Elucidating enzyme mechanism and intrinsic chemical properties of short-lived intermediates in the catalytic cycles of cysteine dioxygenase and taurine/α-ketoglutarate dioxygenase | 23.1 | 64 | Citations (PDF) |
| 216 | Effect of Porphyrin Ligands on the Regioselective Dehydrogenation versus Epoxidation of Olefins by Oxoiron(IV) Mimics of Cytochrome P450 | 2.5 | 94 | Citations (PDF) |
| 217 | Carbon Dioxide: A Waste Product in the Catalytic Cycle of α-Ketoglutarate Dependent Halogenases Prevents the Formation of Hydroxylated By-Products | 2.7 | 60 | Citations (PDF) |
| 218 | Why Do Cysteine Dioxygenase Enzymes Contain a 3-His Ligand Motif Rather than a 2His/1Asp Motif Like Most Nonheme Dioxygenases? | 2.5 | 61 | Citations (PDF) |
| 219 | Fundamental Differences of Substrate Hydroxylation by High-Valent Iron(IV)-Oxo Models of Cytochrome P450 | 4.6 | 41 | Citations (PDF) |
| 220 | Activation of hydrocarbon C–H bonds by iodosylbenzene: how does it compare with iron(iv)–oxo oxidants? | 3.4 | 30 | Citations (PDF) |
| 221 | Quantum Mechanics/Molecular Mechanics Studies on the Sulfoxidation of Dimethyl Sulfide by Compound I and Compound 0 of Cytochrome P450: Which Is the Better Oxidant? | 2.5 | 60 | Citations (PDF) |
| 222 | Electronic properties of pentacoordinated heme complexes in cytochrome P450 enzymes: search for an Fe(i) oxidation state | 2.7 | 33 | Citations (PDF) |
| 223 | Is the μ‐Oxo‐μ‐Peroxodiiron Intermediate of a Ribonucleotide Reductase Biomimetic a Possible Oxidant of Epoxidation Reactions? | 3.4 | 12 | Citations (PDF) |
| 224 | Theoretical Investigation on the Mechanism of Oxygen Atom Transfer between Two Non‐Heme Iron Centres | 1.8 | 7 | Citations (PDF) |
| 225 | Density functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex | 3.0 | 13 | Citations (PDF) |
| 226 | How Do Azoles Inhibit Cytochrome P450 Enzymes? A Density Functional Study | 2.5 | 87 | Citations (PDF) |
| 227 | A Valence Bond Modeling of Trends in Hydrogen Abstraction Barriers and Transition States of Hydroxylation Reactions Catalyzed by Cytochrome P450 Enzymes | 15.0 | 254 | Citations (PDF) |
| 228 | Is the Bound Substrate in Nitric Oxide Synthase Protonated or Neutral and What Is the Active Oxidant that Performs Substrate Hydroxylation? | 15.0 | 90 | Citations (PDF) |
| 229 | The Effect and Influence of cis-Ligands on the Electronic and Oxidizing Properties of Nonheme Oxoiron Biomimetics. A Density Functional Study | 2.5 | 19 | Citations (PDF) |
| 230 | Comparative Quantum Mechanics/Molecular Mechanics (QM/MM) and Density Functional Theory Calculations on the Oxo−Iron Species of Taurine/α-Ketoglutarate Dioxygenase | 2.5 | 105 | Citations (PDF) |
| 231 | A Tribute to Sason Shaik | 2.5 | 0 | Citations (PDF) |
| 232 | Combined Experimental and Theoretical Study on Aromatic Hydroxylation by Mononuclear Nonheme Iron(IV)−Oxo Complexes | 4.6 | 186 | Citations (PDF) |
| 233 | Can the peroxosuccinate complex in the catalytic cycle of taurine/α-ketoglutarate dioxygenase (TauD) act as an alternative oxidant? | 3.4 | 58 | Citations (PDF) |
| 234 | Preferential Hydroxylation over Epoxidation Catalysis by a Horseradish Peroxidase Mutant: A Cytochrome P450 Mimic | 2.7 | 22 | Citations (PDF) |
| 235 | The Mechanism of Cysteine Oxygenation by Cysteine Dioxygenase Enzymes | 15.0 | 144 | Citations (PDF) |
| 236 | A Density Functional Study of the Factors That Influence the Regioselectivity of Toluene Hydroxylation by Cytochrome P450 Enzymes | 1.8 | 33 | Citations (PDF) |
| 237 | How does the push/pull effect of the axial ligand influence the catalytic properties of Compound I of catalase and cytochrome P450? | 3.0 | 39 | Citations (PDF) |
| 238 | What Factors Influence the Ratio of CH Hydroxylation versus CC Epoxidation by a Nonheme Cytochrome P450 Biomimetic? | 15.0 | 147 | Citations (PDF) |
| 239 | What External Perturbations Influence the Electronic Properties of Catalase Compound I? | 4.6 | 33 | Citations (PDF) |
| 240 | Ferromagnetic Bonding: High Spin Copper Clusters (n+1Cun;n= 2−14) Devoid of Electron Pairs but Possessing Strong Bonding† | 2.5 | 25 | Citations (PDF) |
| 241 | Can the Replacement of a Single Atom in the Enzyme Horseradish Peroxidase Convert It into a Monoxygenase? A Density Functional Study | 2.7 | 13 | Citations (PDF) |
| 242 | Propene Activation by the Oxo-Iron Active Species of Taurine/α-Ketoglutarate Dioxygenase (TauD) Enzyme. How Does the Catalysis Compare to Heme-Enzymes? | 15.0 | 209 | Citations (PDF) |
| 243 | Substitution of Hydrogen by Deuterium Changes the Regioselectivity of Ethylbenzene Hydroxylation by an Oxo–Iron–Porphyrin Catalyst | 3.4 | 101 | Citations (PDF) |
| 244 | Differences in and Comparison of the Catalytic Properties of Heme and Non-Heme Enzymes with a Central Oxo–Iron Group | 14.4 | 106 | Citations (PDF) |
| 245 | Differences in and Comparison of the Catalytic Properties of Heme and Non-Heme Enzymes with a Central Oxo–Iron Group | 1.4 | 33 | Citations (PDF) |
| 246 | Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes | 52.5 | 1,246 | Citations (PDF) |
| 247 | Multistate Reactivity in Styrene Epoxidation by Compound I of Cytochrome P450: Mechanisms of Products and Side Products Formation | 3.4 | 114 | Citations (PDF) |
| 248 | The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes | 2.5 | 64 | Citations (PDF) |
| 249 | New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0 | 2.7 | 53 | Citations (PDF) |
| 250 | Sulfoxidation Mechanisms Catalyzed by Cytochrome P450 and Horseradish Peroxidase Models: Spin Selection Induced by the Ligand, | 2.4 | 78 | Citations (PDF) |
| 251 | Theory Favors a Stepwise Mechanism of Porphyrin Degradation by a Ferric Hydroperoxide Model of the Active Species of Heme Oxygenase | 15.0 | 81 | Citations (PDF) |
| 252 | What Affects the Quartet−Doublet Energy Splitting in Peroxidase Enzymes? | 2.5 | 55 | Citations (PDF) |
| 253 | The axial ligand effect of oxo-iron porphyrin catalysts. How does chloride compare to thiolate? | 2.5 | 55 | Citations (PDF) |
| 254 | How do aldehyde side products occur during alkene epoxidation by cytochrome P450? Theory reveals a state-specific multi-state scenario where the high-spin component leads to all side products☆ | 3.0 | 74 | Citations (PDF) |
| 255 | Porphyrin Traps Its Terminator! Concerted and Stepwise Porphyrin Degradation Mechanisms Induced by Heme-Oxygenase and Cytochrome P450 | 14.4 | 63 | Citations (PDF) |
| 256 | Computer-Generated High-Valent Iron-Oxo and Manganese-Oxo Species with Polyoxometalate Ligands: How do they Compare with the Iron-Oxo Active Species of Heme Enzymes? | 14.4 | 68 | Citations (PDF) |
| 257 | Porphyrin Traps Its Terminator! Concerted and Stepwise Porphyrin Degradation Mechanisms Induced by Heme-Oxygenase and Cytochrome P450 | 1.4 | 10 | Citations (PDF) |
| 258 | Computer-Generated High-Valent Iron-Oxo and Manganese-Oxo Species with Polyoxometalate Ligands: How do they Compare with the Iron-Oxo Active Species of Heme Enzymes? | 1.4 | 9 | Citations (PDF) |
| 259 | The “Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450 | 1.8 | 167 | Citations (PDF) |
| 260 | Radical Clock Substrates, Their C−H Hydroxylation Mechanism by Cytochrome P450, and Other Reactivity Patterns: What Does Theory Reveal about the Clocks' Behavior? | 15.0 | 162 | Citations (PDF) |
| 261 | External Electric Field Will Control the Selectivity of Enzymatic-Like Bond Activations | 15.0 | 321 | Citations (PDF) |
| 262 | Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the Protein | 15.0 | 277 | Citations (PDF) |
| 263 | Oxygen Economy of Cytochrome P450: What Is the Origin of the Mixed Functionality as a Dehydrogenase−Oxidase Enzyme Compared with Its Normal Function? | 15.0 | 86 | Citations (PDF) |
| 264 | A Predictive Pattern of Computed Barriers for C−H Hydroxylation by Compound I of Cytochrome P450 | 15.0 | 231 | Citations (PDF) |
| 265 | Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes | 52.5 | 2,318 | Citations (PDF) |
| 266 | Electrophilic Aromatic Chlorination and Haloperoxidation of Chloride Catalyzed by Polyfluorinated Alcohols: A New Manifestation of Template Catalysis | 15.0 | 98 | Citations (PDF) |
| 267 | Fluorinated Alcohols Enable Olefin Epoxidation by H2O2: Template Catalysis | 3.5 | 91 | Citations (PDF) |
| 268 | A REKS Assessment of the Face-Diagonal Bond in 1,3-Didehydrocubane and a Comparison with Benzyne Biradicals | 2.3 | 24 | Citations (PDF) |
| 269 | A Proton-Shuttle Mechanism Mediated by the Porphyrin in Benzene Hydroxylation by Cytochrome P450 Enzymes | 15.0 | 365 | Citations (PDF) |
| 270 | How Does Product Isotope Effect Prove the Operation of a Two-State “Rebound” Mechanism in C−H Hydroxylation by Cytochrome P450? | 15.0 | 99 | Citations (PDF) |
| 271 | Is the Ruthenium Analogue of Compound I of Cytochrome P450 an Efficient Oxidant? A Theoretical Investigation of the Methane Hydroxylation Reaction | 15.0 | 78 | Citations (PDF) |
| 272 | Active Species of Horseradish Peroxidase (HRP) and Cytochrome P450: Two Electronic Chameleons | 15.0 | 178 | Citations (PDF) |
| 273 | Can a Single Oxidant with Two Spin States Masquerade as Two Different Oxidants? A Study of the Sulfoxidation Mechanism by Cytochrome P450 | 15.0 | 124 | Citations (PDF) |
| 274 | Ferromagnetic bonding in high-spin alkali-metal clusters. How does sodium compare to lithium? | 2.7 | 28 | Citations (PDF) |
| 275 | What Factors Affect the Regioselectivity of Oxidation by Cytochrome P450? A DFT Study of Allylic Hydroxylation and Double Bond Epoxidation in a Model Reaction | 15.0 | 304 | Citations (PDF) |
| 276 | Ferromagnetic Bonding: Properties of High-Spin Lithium Clusters n+1Lin (n = 2−12) Devoid of Electron Pairs | 2.5 | 38 | Citations (PDF) |
| 277 | Searching for the Second Oxidant in the Catalytic Cycle of Cytochrome P450: A Theoretical Investigation of the Iron(III)-Hydroperoxo Species and Its Epoxidation Pathways | 15.0 | 307 | Citations (PDF) |
| 278 | Hydrogen Bonding Modulates the Selectivity of Enzymatic Oxidation by P450: Chameleon Oxidant Behavior by Compound I The research was supported in parts by the Israel Science Foundation (ISF), the German Israeli Binational Foundation (GIF), and by the Ministry of Science, Culture, and Sports. F.O. thanks the European community for a Marie Curie Fellowship. | 1.4 | 18 | Citations (PDF) |
| 279 | Hydrogen Bonding Modulates the Selectivity of Enzymatic Oxidation by P450: Chameleon Oxidant Behavior by Compound I The research was supported in parts by the Israel Science Foundation (ISF), the German Israeli Binational Foundation (GIF), and by the Ministry of Science, Culture, and Sports. F.O. thanks the European community for a Marie Curie Fellowship. | 14.4 | 125 | Citations (PDF) |
| 280 | Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory | 5.8 | 354 | Citations (PDF) |
| 281 | The ‘push’ effect of the thiolate ligand in cytochrome P450: a theoretical gauging | 3.0 | 150 | Citations (PDF) |
| 282 | Multi-State Epoxidation of Ethene by Cytochrome P450: A Quantum Chemical Study | 15.0 | 226 | Citations (PDF) |
| 283 | Myers–Saito and Schmittel cyclization of hepta-1,2,4-triene-6-yne: A theoretical REKS study | 2.7 | 32 | Citations (PDF) |
| 284 | Stereospecific oxidation by Compound I of Cytochrome P450 does not proceed in a concerted synchronous manner | 3.4 | 30 | Citations (PDF) |
| 285 | The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical “Trapping” Defining More Closely the “Real” Species | 2.6 | 92 | Citations (PDF) |
| 286 | How Does Ethene Inactivate Cytochrome P450 En Route to Its Epoxidation? A Density Functional Study | 1.4 | 15 | Citations (PDF) |
| 287 | Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue | 1.4 | 13 | Citations (PDF) |
| 288 | Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue | 1.4 | 3 | Citations (PDF) |
| 289 | What Is the Difference between the Manganese Porphyrin and Corrole Analogues of Cytochrome P450's Compound I? | 3.4 | 91 | Citations (PDF) |
| 290 | How Does Ethene Inactivate Cytochrome P450 En Route to Its Epoxidation? A Density Functional Study | 14.4 | 92 | Citations (PDF) |
| 291 | Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue | 14.4 | 118 | Citations (PDF) |
| 292 | A Model “Rebound” Mechanism of Hydroxylation by Cytochrome P450: Stepwise and Effectively Concerted Pathways, and Their Reactivity Patterns | 15.0 | 421 | Citations (PDF) |
| 293 | REKS calculations on ortho-, meta- and para-benzyne | 2.7 | 47 | Citations (PDF) |
| 294 | “No-Pair Bonding” in High-Spin Lithium Clusters: n+1Lin(n= 2−6) | 2.5 | 31 | Citations (PDF) |
| 295 | Medium Polarization and Hydrogen Bonding Effects on Compound I of Cytochrome P450: What Kind of a Radical Is It Really? | 15.0 | 178 | Citations (PDF) |
| 296 | Characterization of isomeric C4H5− anions in the gas phase; theory and experiment | 1.7 | 7 | Citations (PDF) |
| 297 | On the relationship between internal energy and both the polarizability volume and the diamagnetic susceptibility | 2.7 | 27 | Citations (PDF) |
| 298 | Sulfur–sulfur three-electron bond dissociation enthalpies of dialkyl sulfide dimer radical cations | 1.6 | 17 | Citations (PDF) |
| 299 | Nature of the Three-Electron Bond in H2S∴SH2+ † | 2.5 | 105 | Citations (PDF) |
| 300 | Chemical and Thermodynamic Properties of Methyl Chloride Dimer Radical Cations in the Gas Phase | 15.0 | 39 | Citations (PDF) |
| 301 | Bond dissociation energy of the radical cation dimers of diethyl sulfide, di-n-propyl sulfide and di-n-butyl sulfide | 1.6 | 14 | Citations (PDF) |
| 302 | Reactivity and Thermochemical Properties of the Water Dimer Radical Cation in the Gas Phase | 3.1 | 68 | Citations (PDF) |
| 303 | Insights into Cytochrome P450 Enzyme Catalyzed Defluorination of Aromatic Fluorides | 1.4 | 0 | Citations (PDF) |
| 304 | Mechanism of Nitrogen Reduction to Ammonia in a Diiron Model of Nitrogenase | 4.6 | 5 | Citations (PDF) |
| 305 | Promiscuity in Molecular Mimics of the Cysteine Dioxygenase: Effects of Selenium in the Substrate and Cobalt as the Central Metal Ion | 1.4 | 0 | Citations (PDF) |
| 306 | Substrate Epoxidation Catalyzed by the Nonheme Iron Dioxygenase Dapdiamide Biosynthesis Enzyme C. Why Is the Substrate Tethered? | 3.4 | 0 | Citations (PDF) |
| 307 | Role of heteroatom substitution on the stability and reactivity of mononuclear Cu(
ii
)–alkylperoxo complexes | 3.0 | 1 | Citations (PDF) |
| 308 | Mechanistic Divergence in Sulfur‐Ligated Iron(III)‐Alkylperoxo Reactivity: Aldehyde Oxidation Prevails over Deformylation | 1.4 | 0 | Citations (PDF) |
| 309 | Mechanistic Divergence in Sulfur‐Ligated Iron(III)‐Alkylperoxo Reactivity: Aldehyde Oxidation Prevails over Deformylation | 14.4 | 2 | Citations (PDF) |
| 310 | Vitamin D3 Activation by Cytochrome P450 Enzymes: Differences between Bacterial and Human Calcitriol Biosynthesis | 15.0 | 3 | Citations (PDF) |
| 311 | Discovery of Metabolic Cross-Coupling in Phenol-Arylamine Mixtures by Cytochrome P450 via Combined Computational and Experimental Approaches | 11.1 | 3 | Citations (PDF) |
| 312 | Sulfur-ligated iron(
iv
)-imido and iron(
iv
)-oxo complexes, which one is more reactive? | 7.1 | 3 | Citations (PDF) |
| 313 | Metal ligand cooperativity in the direct carboxylation and esterification of terminal alkynes by Cu-CNC complexes bearing 2,6-lutidine linkers | 7.1 | 0 | Citations (PDF) |
| 314 | Structure–function and mechanistic analyses of nickel-dependent sulfonamide synthase | 40.9 | 3 | Citations (PDF) |
| 315 | Secondary‐Sphere Hydrogen Bonds Regulating Spin–Redox Interplay in Hemes | 3.4 | 0 | Citations (PDF) |
| 316 | Dioxygen Activation by
Caenorhabditis elegans
Ferritin: The Effect of the Second‐Coordination Sphere on O
2
Reduction to H
2
O
2 | 1.8 | 0 | Citations (PDF) |
| 317 | How Does Tuning of the Primary Coordination Sphere Around Ferryl–Oxo Intermediates Affect Structure and Reactivity? Insights into Axial and Equatorial Ligand Field Effects | 6.5 | 1 | Citations (PDF) |
