List of works - Etienne Derat

A Bioinspired Molybdenum Complex as a Catalyst for the Photo- and Electroreduction of Protons.

scientific article published on 25 September 2015

A Tribute to Sason Shaik†

scientific article published on 01 December 2008

All-metal aromatic cationic palladium triangles can mimic aromatic donor ligands with Lewis acidic cations.

scientific article

An efficient proton-coupled electron-transfer process during oxidation of ferulic acid by horseradish peroxidase: coming full cycle

scientific article published in October 2006

Artificial Chiral Metallo-pockets Including a Single Metal Serving as Structural Probe and Catalytic Center

Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination

scientific article published on 21 April 2015

C2-Alkylation and Alkenylation of Indoles Catalyzed by a Low-Valent Cobalt Complex in the Absence of Reductant.

scientific article published on 15 April 2016

Capturing the Monomeric (L)CuH in NHC-Capped Cyclodextrin: Cavity-Controlled Chemoselective Hydrosilylation of α,β-Unsaturated Ketones

scientific article published on 17 February 2020

Catalysts for Monooxygenations Made from Polyoxometalate: An Iron(V)−Oxo Derivative of the Lindqvist Anion

scientific article published on 01 October 2006

Complexes of borane and N-heterocyclic carbenes: a new class of radical hydrogen atom donor

scientific article published on 9 July 2008

Compound I in heme thiolate enzymes: a comparative QM/MM study

scientific article published on December 2008

Compound I of Nitric Oxide Synthase: The Active Site Protonation State

article published in 2007

Conjugate Additions to Alkylidene Bis(Sulfoxides)

article

Correction to "Molecular Cobalt Complexes with Pendant Amines for Selective Electrocatalytic Reduction of Carbon Dioxide to Formic Acid".

scientific article

Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”

scientific article published on 29 April 2021

Cyclodextrin Cavity-Induced Mechanistic Switch in Copper-Catalyzed Hydroboration

scientific article

Energy-Level Alignment of a Hole-Transport Organic Layer and ITO: Toward Applications for Organic Electronic Devices.

scientific article published on 14 August 2017

Expeditious Synthesis of Phenanthridines from Benzylamines via Dual Palladium Catalysis

scientific article published on 17 November 2010

Fixation of the Two Tabun Isomers in Acetylcholinesterase: A QM/MM Study

Gauging the Relative Oxidative Powers of Compound I, Ferric-Hydroperoxide, and the Ferric-Hydrogen Peroxide Species of Cytochrome P450 Toward C−H Hydroxylation of a Radical Clock Substrate

article

Generation and Reactions of an Unsubstituted N-Heterocyclic Carbene Boryl Anion

article

Gold(i)-catalyzed access to neomerane skeletons

Hierarchical Self-Assembly of Polyoxometalate-Based Organo Palladium(II) Metallomacrocycles via Electrostatic Interactions

scientific article published on 24 January 2020

How valence bond theory can help you understand your (bio)chemical reaction

scientific article

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

scientific article published on 17 May 2019

Metal-Directed Self-Assembly of a Polyoxometalate-Based Molecular Triangle: Using Powerful Analytical Tools to Probe the Chemical Structure of Complex Supramolecular Assemblies.

scientific article

Molecular Cobalt Complexes with Pendant Amines for Selective Electrocatalytic Reduction of Carbon Dioxide to Formic Acid

scientific article published on 16 February 2017

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?

article

New Elements on the Behaviour of a Bissulfinylmethyl Radical

Non-Innocent Ligands: New Opportunities in Iron Catalysis

Of the Ortho Effect in Palladium/Norbornene-Catalyzed Reactions: A Theoretical Investigation

scientific article published on 12 May 2011

On the Influence of the Protonation States of Active Site Residues on AChE Reactivation: A QM/MM Approach.

scientific article published on 19 January 2017

On the link atom distance in the ONIOM scheme. An harmonic approximation analysis

article

On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formation

scientific article published in April 2010

Orthogonal Syntheses of 3.2.0 Bicycles from Enallenes Promoted by Visible Light

scientific article published on 05 August 2020

Palladium-Catalyzed Reaction of Aryl Iodides with ortho-Bromoanilines and Norbornene/Norbornadiene: Unexpected Formation of Dibenzoazepine Derivatives

Palladium-catalyzed reaction of aryl iodides with ortho-bromoanilines and norbornene/norbornadiene: unexpected formation of dibenzoazepine derivatives

scientific article published on 26 October 2011

Pd Catalysis in Cyanide-Free Synthesis of Nitriles from Haloarenes via Isoxazolines

scientific article published on 14 November 2016

Photochromism and Dual-Color Fluorescence in a Polyoxometalate-Benzospiropyran Molecular Switch

scientific article published on 24 March 2017

Quantum Mechanical/Molecular Mechanical Study of Mechanisms of Heme Degradation by the Enzyme Heme Oxygenase: The Strategic Function of the Water Cluster

scientific article published in February 2008

Radical Pd(III)/Pd(I) reductive elimination in palladium sequences

scientific article published in November 2013

Reactivity of dialkylzirconium species and solvent polarity

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

scientific article published on 30 March 2020

Redox-ligand sustains controlled generation of CF3 radicals by well-defined copper complex.

scientific article

Regio- and Stereoselective Hydrosilylation of Unsymmetrical Alkynes Catalyzed by a Well-Defined, Low-Valent Cobalt Catalyst

scientific article published on 23 August 2016

Regioselective Activation of Oxo Ligands in Functionalized Dawson Polyoxotungstates

scientific article published on 11 March 2008

Silicates as Latent Alkyl Radical Precursors: Visible-Light Photocatalytic Oxidation of Hypervalent Bis-Catecholato Silicon Compounds

scholarly article by Vincent Corcé et al published 24 July 2015 in Angewandte Chemie International Edition

Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes

scientific article

Synthesis and Spin-Trapping Properties of a Trifluoromethyl Analogue of DMPO: 5-Methyl-5-trifluoromethyl-1-pyrrolineN-Oxide (5-TFDMPO)

Tandem CH Activation/Arylation Catalyzed by Low-Valent Iron Complexes with Bisiminopyridine Ligands

scientific article published on 13 March 2014

The Effect of a Water Molecule on the Mechanism of Formation of Compound 0 in Horseradish Peroxidase

scientific article published in 2007

The Poulos−Kraut Mechanism of Compound I Formation in Horseradish Peroxidase: A QM/MM Study

article published in 2006

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

scientific article

The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes.

scientific article

Theoretical design of strong neutral radical-boron adducts: trisubstituted boranes as potential radical scavengers

scientific article published on 3 July 2013

Theory of Ferrocenyl Compounds

Two-State Reactivity, Electromerism, Tautomerism, and “Surprise” Isomers in the Formation of Compound II of the Enzyme Horseradish Peroxidase from the Principal Species, Compound I

article

Understanding palladium complexes structures and reactivities: beyond classical point of view

scholarly article by Etienne Derat & Giovanni Maestri published 10 January 2013 in Wiley Interdisciplinary Reviews: Computational Molecular Science

Unprecedented Aromatic Homolytic Substitutions and Cyclization of AmideIminyl Radicals: Experimental and Theoretical Study

Water Dissociation on α1-Hafnium and Ytterbium Substituted Dawson Polyoxotungstates: A Density Functional Theory Study†

scientific article published on 01 December 2008

List of works by Etienne Derat

A Bioinspired Molybdenum Complex as a Catalyst for the Photo- and Electroreduction of Protons.

A Tribute to Sason Shaik†

All-metal aromatic cationic palladium triangles can mimic aromatic donor ligands with Lewis acidic cations.

An efficient proton-coupled electron-transfer process during oxidation of ferulic acid by horseradish peroxidase: coming full cycle

Artificial Chiral Metallo-pockets Including a Single Metal Serving as Structural Probe and Catalytic Center

Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination

C2-Alkylation and Alkenylation of Indoles Catalyzed by a Low-Valent Cobalt Complex in the Absence of Reductant.

Capturing the Monomeric (L)CuH in NHC-Capped Cyclodextrin: Cavity-Controlled Chemoselective Hydrosilylation of α,β-Unsaturated Ketones

Catalysts for Monooxygenations Made from Polyoxometalate: An Iron(V)−Oxo Derivative of the Lindqvist Anion

Complexes of borane and N-heterocyclic carbenes: a new class of radical hydrogen atom donor

Compound I in heme thiolate enzymes: a comparative QM/MM study

Compound I of Nitric Oxide Synthase: The Active Site Protonation State

Conjugate Additions to Alkylidene Bis(Sulfoxides)

Correction to "Molecular Cobalt Complexes with Pendant Amines for Selective Electrocatalytic Reduction of Carbon Dioxide to Formic Acid".

Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”

Cyclodextrin Cavity-Induced Mechanistic Switch in Copper-Catalyzed Hydroboration

Energy-Level Alignment of a Hole-Transport Organic Layer and ITO: Toward Applications for Organic Electronic Devices.

Expeditious Synthesis of Phenanthridines from Benzylamines via Dual Palladium Catalysis

Fixation of the Two Tabun Isomers in Acetylcholinesterase: A QM/MM Study

Gauging the Relative Oxidative Powers of Compound I, Ferric-Hydroperoxide, and the Ferric-Hydrogen Peroxide Species of Cytochrome P450 Toward C−H Hydroxylation of a Radical Clock Substrate

Generation and Reactions of an Unsubstituted N-Heterocyclic Carbene Boryl Anion

Gold(i)-catalyzed access to neomerane skeletons

Hierarchical Self-Assembly of Polyoxometalate-Based Organo Palladium(II) Metallomacrocycles via Electrostatic Interactions

How valence bond theory can help you understand your (bio)chemical reaction

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

Metal-Directed Self-Assembly of a Polyoxometalate-Based Molecular Triangle: Using Powerful Analytical Tools to Probe the Chemical Structure of Complex Supramolecular Assemblies.

Molecular Cobalt Complexes with Pendant Amines for Selective Electrocatalytic Reduction of Carbon Dioxide to Formic Acid

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?

New Elements on the Behaviour of a Bissulfinylmethyl Radical

Non-Innocent Ligands: New Opportunities in Iron Catalysis

Of the Ortho Effect in Palladium/Norbornene-Catalyzed Reactions: A Theoretical Investigation

On the Influence of the Protonation States of Active Site Residues on AChE Reactivation: A QM/MM Approach.

On the link atom distance in the ONIOM scheme. An harmonic approximation analysis

On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formation

Orthogonal Syntheses of 3.2.0 Bicycles from Enallenes Promoted by Visible Light

Palladium-Catalyzed Reaction of Aryl Iodides with ortho-Bromoanilines and Norbornene/Norbornadiene: Unexpected Formation of Dibenzoazepine Derivatives

Palladium-catalyzed reaction of aryl iodides with ortho-bromoanilines and norbornene/norbornadiene: unexpected formation of dibenzoazepine derivatives

Pd Catalysis in Cyanide-Free Synthesis of Nitriles from Haloarenes via Isoxazolines

Photochromism and Dual-Color Fluorescence in a Polyoxometalate-Benzospiropyran Molecular Switch

Quantum Mechanical/Molecular Mechanical Study of Mechanisms of Heme Degradation by the Enzyme Heme Oxygenase: The Strategic Function of the Water Cluster

Radical Pd(III)/Pd(I) reductive elimination in palladium sequences

Reactivity of dialkylzirconium species and solvent polarity

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

Redox-ligand sustains controlled generation of CF3 radicals by well-defined copper complex.

Regio- and Stereoselective Hydrosilylation of Unsymmetrical Alkynes Catalyzed by a Well-Defined, Low-Valent Cobalt Catalyst

Regioselective Activation of Oxo Ligands in Functionalized Dawson Polyoxotungstates

Silicates as Latent Alkyl Radical Precursors: Visible-Light Photocatalytic Oxidation of Hypervalent Bis-Catecholato Silicon Compounds

Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes

Synthesis and Spin-Trapping Properties of a Trifluoromethyl Analogue of DMPO: 5-Methyl-5-trifluoromethyl-1-pyrrolineN-Oxide (5-TFDMPO)

Tandem CH Activation/Arylation Catalyzed by Low-Valent Iron Complexes with Bisiminopyridine Ligands

The Effect of a Water Molecule on the Mechanism of Formation of Compound 0 in Horseradish Peroxidase

The Poulos−Kraut Mechanism of Compound I Formation in Horseradish Peroxidase: A QM/MM Study

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

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

Theory of Ferrocenyl Compounds

Two-State Reactivity, Electromerism, Tautomerism, and “Surprise” Isomers in the Formation of Compound II of the Enzyme Horseradish Peroxidase from the Principal Species, Compound I

Understanding palladium complexes structures and reactivities: beyond classical point of view

Unprecedented Aromatic Homolytic Substitutions and Cyclization of AmideIminyl Radicals: Experimental and Theoretical Study

Water Dissociation on α1-Hafnium and Ytterbium Substituted Dawson Polyoxotungstates: A Density Functional Theory Study†