List of works - Carine Michel

A Force Field for Water over Pt(111): Development, Assessment and Comparison

scientific article published on 16 April 2018

Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system

scientific article published in December 2009

C-H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)-Oxo Complex

scholarly article by Ka Wing Chan et al published 15 August 2018 in Journal of the American Chemical Society

Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory… and back

scientific article published on 22 January 2014

Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors

scientific article published on 20 May 2016

Cu(bipy)2+/TEMPO-catalyzed oxidation of alcohols: radical or nonradical mechanism?

scientific article published on 03 November 2011

DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd(ii)/Al-MCM-41

scientific article published on 01 October 2018

Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation

scientific article published on 12 August 2020

Direct Amination of Alcohols Catalyzed by Aluminum Triflate: An Experimental and Computational Study

scientific article published on 22 August 2018

DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

scientific article published in 2021

Early stages of water/hydroxyl phase generation at transition metal surfaces--synergetic adsorption and O-H bond dissociation assistance

scientific article published on 10 October 2012

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

scientific article published on 07 May 2015

Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key

scientific article published on 10 June 2015

Molecular adsorption at Pt(111). How accurate are DFT functionals?

scientific article

Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".

scientific article published on 4 July 2017

Multiscale Modeling of Chemistry in Water: Are We There Yet?

scientific article

Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

scientific article published on 17 July 2019

Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

scientific article published on 01 October 2014

Silver versus gold catalysis in tandem reactions of carbonyl functions onto alkynes: a versatile access to furoquinoline and pyranoquinoline cores

scientific article published on 01 January 2007

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models.

scientific article published on 14 November 2016

Structural, kinetic, and theoretical studies on models of the zinc-containing phosphodiesterase active center: medium-dependent reaction mechanisms.

scientific article

Synthesis of N-acridinyl-N'-alkylguanidines: dramatic influence of amine to guanidine replacement on the physicochemical properties.

scientific article published on 30 July 2008

Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate

scientific article published on 01 September 2009

Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

scientific article published on 01 April 2020

Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation

scientific article published on 01 October 2011

Unravelling the mechanism of glycerol hydrogenolysis over rhodium catalyst through combined experimental-theoretical investigations

scientific article published on 08 November 2011

What singles out the FeO2+ moiety? A density-functional theory study of the methane-to-methanol reaction catalyzed by the first row transition-metal oxide dications MO(H2O)(p)2+, M = V-Cu

scientific article published on 01 April 2009

List of works by Carine Michel

A Force Field for Water over Pt(111): Development, Assessment and Comparison

Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system

C-H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)-Oxo Complex

Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory… and back

Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors

Cu(bipy)2+/TEMPO-catalyzed oxidation of alcohols: radical or nonradical mechanism?

DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd(ii)/Al-MCM-41

Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation

Direct Amination of Alcohols Catalyzed by Aluminum Triflate: An Experimental and Computational Study

DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Early stages of water/hydroxyl phase generation at transition metal surfaces--synergetic adsorption and O-H bond dissociation assistance

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key

Molecular adsorption at Pt(111). How accurate are DFT functionals?

Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".

Multiscale Modeling of Chemistry in Water: Are We There Yet?

Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

Silver versus gold catalysis in tandem reactions of carbonyl functions onto alkynes: a versatile access to furoquinoline and pyranoquinoline cores

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models.

Structural, kinetic, and theoretical studies on models of the zinc-containing phosphodiesterase active center: medium-dependent reaction mechanisms.

Synthesis of N-acridinyl-N'-alkylguanidines: dramatic influence of amine to guanidine replacement on the physicochemical properties.

Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate

Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation

Unravelling the mechanism of glycerol hydrogenolysis over rhodium catalyst through combined experimental-theoretical investigations

What singles out the FeO2+ moiety? A density-functional theory study of the methane-to-methanol reaction catalyzed by the first row transition-metal oxide dications MO(H2O)(p)2+, M = V-Cu