about
Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymesHow valence bond theory can help you understand your (bio)chemical reaction.Energy-Level Alignment of a Hole-Transport Organic Layer and ITO: Toward Applications for Organic Electronic Devices.Compound I in heme thiolate enzymes: a comparative QM/MM study.On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formation.The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes.Theoretical design of strong neutral radical-boron adducts: trisubstituted boranes as potential radical scavengers.Complexes of borane and N-heterocyclic carbenes: a new class of radical hydrogen atom donor.The high-valent iron-oxo species of polyoxometalate, if it can be made, will be a highly potent catalyst for C-H hydroxylation and double-bond epoxidation.Radical Pd(III)/Pd(I) reductive elimination in palladium sequences.All-metal aromatic cationic palladium triangles can mimic aromatic donor ligands with Lewis acidic cations.Photochromism and Dual-Color Fluorescence in a Polyoxometalate-Benzospiropyran Molecular Switch.Cyclodextrin Cavity-Induced Mechanistic Switch in Copper-Catalyzed Hydroboration.Molecular Cobalt Complexes with Pendant Amines for Selective Electrocatalytic Reduction of Carbon Dioxide to Formic Acid.Correction to "Molecular Cobalt Complexes with Pendant Amines for Selective Electrocatalytic Reduction of Carbon Dioxide to Formic Acid".On the Influence of the Protonation States of Active Site Residues on AChE Reactivation: A QM/MM Approach.Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination.An efficient proton-coupled electron-transfer process during oxidation of ferulic acid by horseradish peroxidase: coming full cycle.A Bioinspired Molybdenum Complex as a Catalyst for the Photo- and Electroreduction of Protons.C2-Alkylation and Alkenylation of Indoles Catalyzed by a Low-Valent Cobalt Complex in the Absence of Reductant.Metal-Directed Self-Assembly of a Polyoxometalate-Based Molecular Triangle: Using Powerful Analytical Tools to Probe the Chemical Structure of Complex Supramolecular Assemblies.Redox-ligand sustains controlled generation of CF3 radicals by well-defined copper complex.NR Transfer Reactivity of Azo-Compound I of P450. How Does the Nitrogen Substituent Tune the Reactivity of the Species toward CH and CC Activation?Artificial Chiral Metallo-pockets Including a Single Metal Serving as Structural Probe and Catalytic CenterGold(i)-catalyzed access to neomerane skeletonsSilicates as Latent Alkyl Radical Precursors: Visible-Light Photocatalytic Oxidation of Hypervalent Bis-Catecholato Silicon CompoundsSynthesis and Spin-Trapping Properties of a Trifluoromethyl Analogue of DMPO: 5-Methyl-5-trifluoromethyl-1-pyrrolineN-Oxide (5-TFDMPO)Tandem CH Activation/Arylation Catalyzed by Low-Valent Iron Complexes with Bisiminopyridine LigandsUnderstanding palladium complexes structures and reactivities: beyond classical point of viewTheory of Ferrocenyl CompoundsConjugate Additions to Alkylidene Bis(Sulfoxides)Of the Ortho Effect in Palladium/Norbornene-Catalyzed Reactions: A Theoretical InvestigationExpeditious Synthesis of Phenanthridines from Benzylamines via Dual Palladium CatalysisGeneration and Reactions of an Unsubstituted N-Heterocyclic Carbene Boryl AnionFixation of the Two Tabun Isomers in Acetylcholinesterase: A QM/MM StudyA Tribute to Sason Shaik†Quantum Mechanical/Molecular Mechanical Study of Mechanisms of Heme Degradation by the Enzyme Heme Oxygenase: The Strategic Function of the Water ClusterRegioselective Activation of Oxo Ligands in Functionalized Dawson PolyoxotungstatesUnprecedented Aromatic Homolytic Substitutions and Cyclization of AmideIminyl Radicals: Experimental and Theoretical StudyWater Dissociation on α1-Hafnium and Ytterbium Substituted Dawson Polyoxotungstates: A Density Functional Theory Study†
P50
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P50
description
researcher ORCID ID = 0000-0002-8637-2707
@en
wetenschapper
@nl
name
Etienne Derat
@ast
Etienne Derat
@en
Etienne Derat
@es
Etienne Derat
@nl
type
label
Etienne Derat
@ast
Etienne Derat
@en
Etienne Derat
@es
Etienne Derat
@nl
prefLabel
Etienne Derat
@ast
Etienne Derat
@en
Etienne Derat
@es
Etienne Derat
@nl
P106
P21
P31
P496
0000-0002-8637-2707