C. Michel

发表

Formation of Acrylates from Ethylene and CO2 on Ni Complexes: A Mechanistic Viewpoint from a Hybrid DFT Approach

P. Sautet, R. Wischert, Wenping Guo, 2014 .

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

P. Sautet, M. Zina, C. Michel, 2018, Physical chemistry chemical physics : PCCP.

In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage

P. Sautet, P. Andrikopoulos, C. Michel, 2015 .

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

P. Sautet, S. Steinmann, C. Michel, 2016, Physical chemistry chemical physics : PCCP.

Thallium cuprates: The critical temperature is mainly governed by the oxygen nonstoichiometry

M. Hervieu, A. Maignan, B. Raveau, 1990 .

Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM

P. Fleurat‐Lessard, C. Michel, T. Jiang, 2015 .

Adsorption and Decomposition of a Lignin beta-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations

P. Sautet, C. Michel, J. B. Giorgi, 2017 .

Enantioselective reduction of prochiral ketones promoted by amino amide ruthenium complexes: A DFT study

P. Fleurat‐Lessard, C. Michel, F. Delbecq, 2021 .

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

C. Michel, P. Clabaut, Stéphan, 2022 .

Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces.

P. Fleurat‐Lessard, S. Steinmann, C. Michel, 2020, Journal of chemical theory and computation.

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations.

S. Steinmann, C. Michel, P. Clabaut, 2020, Journal of chemical theory and computation.

C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water

S. Steinmann, C. Michel, R. Baker, 2019, Catalysis Today.

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

P. Sautet, J. Grams, C. Michel, 2014, Chemical communications.

Tl1−xPrxSr2−yPryCuO5−δ: First member of the family TlA2Cam−1CumO2m+3 (A = Ba, Sr)

M. Hervieu, B. Raveau, D. Bourgault, 1989 .

Co–Ru Nanoalloy Catalysts for the Acceptorless Dehydrogenation of Alcohols

Wenjie Shen, P. Decorse, C. Michel, 2022, ACS Applied Nano Materials.

Free energy calculation of the effects of the fluorinated phosphorus ligands on the C–H and C–C reductive elimination from Pt(IV)

C. Michel, A. Milet, 2008 .

A 116 K superconductor with “1223” structure: TlBaSrCa2Cu3O9−gd

M. Hervieu, A. Maignan, B. Raveau, 1992 .

Guidelines for the synthesis of molybdenum nitride: understanding the mechanism and the control of crystallographic phase and nitrogen content

S. Loridant, C. Michel, A. Mesbah, 2022, Journal of Alloys and Compounds.

Activity of heterogeneous supported Cu and Ru catalysts in acceptor-less alcohol dehydrogenation

C. Pinel, M. Besson, C. Michel, 2021, Catalysis Communications.

Why Is Ruthenium an Efficient Catalyst for the Aqueous-Phase Hydrogenation of Biosourced Carbonyl Compounds?

P. Gallezot, C. Michel, 2015 .

Influence of Capping Ligands on the Catalytic Performances of Cobalt Nanoparticles Prepared with the Organometallic Route

P. Decorse, P. Fazzini, M. Besson, 2021, The Journal of Physical Chemistry C.

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

P. Sautet, R. Losno, C. Michel, 2014, Nanoscale.

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

C. Philouze, C. Michel, I. Gautier-Luneau, 2007, Chemistry.

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.

E. Baerends, C. Michel, 2009, Inorganic chemistry.

Tl0.5Pb0.5Sr2CuC5−δ, a new member of the intergrowth family TlA2Cam−1-Cunm2m+3 (A=Ba,Sr)

M. Hervieu, B. Raveau, D. Bourgault, 1989 .

How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

S. Steinmann, C. Michel, 2022, ACS Catalysis.

The variation of microstructure for the Tl2Ba2Ca2Cu3O10−δ phase with Tc of 119 and 127 K

M. Hervieu, B. Raveau, P. Edwards, 1992 .

An enhancement of Tc, from 45 K to 70 K, via Cd substitution in (Pb, Cu)Sr2(Ca, Y)Cu2O7-δ

M. Hervieu, A. Maignan, B. Raveau, 1992 .

Chapter 188 Crystal chemistry of superconducting rare-earth cuprates

M. Hervieu, B. Raveau, C. Michel, 2000 .

PbBaYSrCu3O8: A new member of the intergrowth family (ACuO3−x)m(A′O)n

M. Hervieu, B. Raveau, R. Retoux, 1989 .

The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations

S. Steinmann, C. Michel, D. E. Fogg, 2021, ACS catalysis.

New process for producing butane-2,3-dione by oxidative dehydrogenation of 3-hydroxybutanone

C. Michel, G. Gauthier, J. Millet, 2019, Reaction Chemistry & Engineering.

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

E. Baerends, P. Belanzoni, C. Michel, 2011, Inorganic chemistry.

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

P. Sautet, M. Pera‐Titus, R. Wischert, 2018, Chemistry.

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

C. Michel, T. Godet, A. Milet, 2007, Chemistry.

Rational design of selective metal catalysts for alcohol amination with ammonia

P. Sautet, M. Pera‐Titus, S. Paul, 2019, Nature Catalysis.

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.

E. Baerends, P. Belanzoni, C. Michel, 2009, Inorganic chemistry.

Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution

C. Michel, T. Godet, A. Milet, 2007 .

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

P. Sautet, O. Safonova, C. Copéret, 2018, Journal of the American Chemical Society.

Unraveling gold(I)-specific action towards peptidic disulfide cleavage: a DFT investigation.

P. Sautet, É. Dumont, C. Michel, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Direct n-octanol amination by ammonia on supported Ni and Pd catalysts: activity is enhanced by “spectator” ammonia adsorbates

P. Sautet, M. Pera‐Titus, R. Wischert, 2018 .

Trends and Control in the Nitridation of Transition-Metal Surfaces

P. Sautet, M. Pera‐Titus, Tao Wang, 2018 .

Nitridation-ACS Catal-R2

Tao Wang, P. Sautet, M. Pera‐Titus, 2017 .

A high performance grid-based algorithm for computing QTAIM properties

Paul W. Ayers, Carles Bo, Andreas W. Götz, 2009 .

Unsupported shaped cobalt nanoparticles as efficient and recyclable catalysts for the solvent-free acceptorless dehydrogenation of alcohols

M. Besson, C. Michel, L. Sicard, 2018 .

Supported Cobalt Catalysts for Acceptorless Alcohol Dehydrogenation.

C. Pinel, M. Besson, S. Loridant, 2020, ChemPlusChem.

Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls

P. Sautet, M. Pera‐Titus, Tao Wang, 2021, Nature Communications.

Importance of the decoration in shaped cobalt nanoparticles in the acceptor-less secondary alcohol dehydrogenation

R. Ramamoorthy, M. Besson, C. Michel, 2020 .

Crystal structure of 1-(4,6-dimethoxy-2-methylphenyl)-naphthalene1

G. Bringmann, K. Peters, C. Michel, 1995 .

A DFT study of 1,3-dipolar cycloadditions of cyclic nitrones to unsaturated lactones. Part II

S. Pérez, M. Chmielewski, C. Michel, 2008 .

A DFT study of 1,3-dipolar cycloaddition reactions of 5-membered cyclic nitrones with α,β-unsaturated lactones and with cyclic vinyl ethers: Part 1

S. Pérez, M. Chmielewski, C. Michel, 2008 .

Study of a novel hepta-coordinated Fe III bimetallic complex with an unusual 1,2,4,5-tetrazine-ring opening

S. Steinmann, C. Michel, M. Murugesu, 2016 .

Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−

S. Steinmann, C. Michel, L. Jean‐Gérard, 2020, Molecules.

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

P. Dumy, C. Michel, M. Demeunynck, 2008, Bioorganic & medicinal chemistry letters.

First C-C bond formation in the Pauson-Khand reaction : Influence of carbon-carbon triple bond polarization on regiochemistry A density functional theory study

A. Greene, T. Bruin, K. Vékey, 2006 .

Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach

J. Paul, S. Loridant, C. Michel, 2020, The Journal of Physical Chemistry C.

Structural Characterization of Phosphate Species Adsorbed on γ-Alumina by Combining DNP Surface Enhanced NMR Spectroscopy and DFT Calculations

A. Lesage, P. Raybaud, C. Michel, 2021, ACS Catalysis.

Calcium Insertion in the Na4Mn9O18 Tunnel Structure: Na1.1Ca1.8Mn9O18

M. Hervieu, B. Raveau, C. Michel, 2001 .

Structuration and Dynamics of Interfacial Liquid Water at Hydrated γ-Alumina Determined by ab Initio Molecular Simulations: Implications for Nanoparticle Stability

P. Sautet, C. Michel, M. Iannuzzi, 2018 .

Production of 1,3-butadiene in one step catalytic dehydration of 2,3-butanediol

C. Michel, J. Millet, F. Matei-Rutkovska, 2019, Catalysis Today.

Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study

S. Steinmann, C. Michel, S. Loehlé, 2020, Tribology International.

SrTl2O4, a semi-metal with the CaFe2O4 structure

M. Hervieu, B. Raveau, M. Greenblatt, 1991 .

Bulk superconductivity in Tl2Ba2CaCu2O8 and TlBa2Ca2Cu3O9 phases

M. Hervieu, A. Maignan, R. Tournier, 1988 .

Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media

S. Steinmann, C. Michel, D. Walden, 2020, ACS Catalysis.

Valence states of thallium and copper in some substituted thallium high Tc superconductors by XAS and their influence on the critical temperature

B. Raveau, C. Martin, A. Fontaine, 1991 .

Extension of the misfit series to the mercury-based cobaltites

A. Maignan, S. Hébert, C. Michel, 2003 .

A Cr-substituted ‘1201’ superconductor: Tl0.8(CrO4)0.2Ba2Cu04.2 − δ

M. Hervieu, A. Maignan, B. Raveau, 1997 .

Oxygen pressure, the key factor for optimization of superconductivity in the 1212-phase Pb1−xSr2Ca0.5Y0.5Cu2+xO7±δ

A. Maignan, B. Raveau, P. Edwards, 1991 .

A New Structure Related to the Layered Cuprates: The “1201” Shear-like Phase Tl5Ba3Sr5Cu3O19, Third Member of the Series (TlA2CuO5)m· Tl2A2O4☆

M. Hervieu, C. Martin, C. Michel, 1997 .

AuCu/CeO2 bimetallic catalysts for the selective oxidation of fatty alcohol ethoxylates to alkyl ether carboxylic acids

M. Pera‐Titus, R. Wischert, C. Michel, 2018, Journal of Catalysis.

Tuning catalytic reactivity on metal surfaces: Insights from DFT

Philippe Sautet, Carine Michel, David Loffreda, 2013 .

Understanding the influence of the composition of the Ag Pd catalysts on the selective formic acid decomposition and subsequent levulinic acid hydrogenation

N. Keller, P. Sautet, C. Michel, 2020 .

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

Philippe Sautet, Carine Michel, Stephan N Steinmann, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

P. Sautet, A. Chaumonnot, C. Michel, 2019, Nature Communications.

Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

Philippe Sautet, Geun Ho Gu, Dionisios G. Vlachos, 2017 .

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

P. Sautet, M. Huynh, C. Michel, 2016, The journal of physical chemistry letters.

Adsorption and Decomposition of Formic Acid on Cobalt(0001)

C. Michel, J. B. Giorgi, J. J. Sims, 2018, The Journal of Physical Chemistry C.

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

S. Steinmann, C. Michel, E. Baranova, 2020, The journal of physical chemistry letters.

Ru catalysts for levulinic acid hydrogenation with formic acid as a hydrogen source

N. Keller, P. Sautet, J. Grams, 2016 .

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

Marcella Iannuzzi, Philippe Sautet, Paul Fleurat-Lessard, 2018, Journal of Chemical Theory and Computation.

Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111)

P. Sautet, S. Steinmann, C. Michel, 2017 .

Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is It Difficult To Break the C–C Bond?

P. Sautet, T. Woo, S. Steinmann, 2016 .

Correction to “Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water”

P. Sautet, C. Michel, Qingyi Gu, 2018, ACS Catalysis.

Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru

M. Couillard, S. Steinmann, C. Michel, 2020, Electrochimica Acta.

Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide

S. Steinmann, C. Michel, E. Baranova, 2019, Catalysis Science & Technology.

Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

I. Hermans, J. Hafner, P. Sautet, 2016 .

CO Chemisorption on Ultrathin MgO-Supported Palladium Nanoparticles

B. Bourguignon, C. Michel, A. Ghalgaoui, 2017 .

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

Catherine Pinel, Philippe Sautet, Carine Michel, 2011, Chemistry.

Identifying the Structure of Supported Metal Catalysts Using Vibrational Fingerprints from Ab Initio Nanoscale Models.

J. Grunwaldt, D. Loffreda, C. Michel, 2023, Small.

On the key role of hydroxyl groups in platinum-catalysed alcohol oxidation in aqueous medium

S. Chibani, C. Pinel, M. Besson, 2013 .

The Great Flexibility of the Rock Salt Layers in the Lead-Based 1212 High-Tc Superconductive Cuprates: The Oxides (Pb, A)Sr2(Ca, Ln)Cu2O7-δ

M. Hervieu, A. Maignan, B. Raveau, 1993 .

A Large Family of Iron Ruddlesden-Popper Relatives: from Oxides to Oxycarbonates and Oxyhydroxides†

M. Hervieu, B. Raveau, R. Retoux, 2005 .

Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface

P. Sautet, P. Fleurat‐Lessard, S. Steinmann, 2019, The Journal of Physical Chemistry C.

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

P. Sautet, C. Michel, Florian Göltl, 2012, Physical chemistry chemical physics : PCCP.

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

P. Sautet, S. Steinmann, C. Michel, 2015, Physical chemistry chemical physics : PCCP.

TlBa2(Eu, Ce)2Cu2O9+δ, a new member of the double fluorite-type cuprate family: Structure and possible induced superconductivity by oxygen high-pressure annealing

M. Hervieu, A. Maignan, B. Raveau, 1992 .

Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface

S. Steinmann, C. Michel, P. Clabaut, 2021, The Journal of Physical Chemistry C.

Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces.

S. Steinmann, C. Michel, P. Clabaut, 2021, The journal of physical chemistry. B.

Carles Martí, S. Steinmann, C. Michel, 2021, The Journal of chemical physics.

Valence states of post-transition cations (Hg and Bi) and of copper in single-layered superconducting mercury cuprates

M. Hervieu, A. Maignan, B. Raveau, 1995 .

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

P. Sautet, P. Fleurat‐Lessard, S. Steinmann, 2015, Physical chemistry chemical physics : PCCP.

C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

Philippe Sautet, Carine Michel, P. Sautet, 2011 .

Decomposition Mechanism of Anisole on Pt(111): Combining Single-Crystal Experiments and First-Principles Calculations

P. Sautet, C. Michel, J. B. Giorgi, 2016 .

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

T. Le Bahers, S. Steinmann, C. Michel, 2020, Physical chemistry chemical physics : PCCP.

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

Stephan N. Steinmann, Carine Michel, Carles Martí, 2021, J. Chem. Inf. Model..

Adsorption and Decomposition of a Lignin β-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations

P. Sautet, C. Michel, J. B. Giorgi, 2017 .

Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts

P. Sautet, S. Steinmann, C. Michel, 2016 .

The oxycarbonates Sr4(Fe2−xMnx)1+y(CO3)1−3yO6(1+y): nano, micro and average structural approach

M. Hervieu, A. Maignan, B. Raveau, 2003 .

Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source

N. Keller, P. Sautet, J. Grams, 2018 .

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

Philippe Sautet, Rosa E Bulo, Paul Fleurat-Lessard, 2013, Journal of chemical theory and computation.

New Misfit Cobaltites [Pb0.7A0.4Sr1.9O3] [CoO2]1.8 (A: Hg, Co) with Large Thermopower.

M. Hervieu, A. Maignan, B. Raveau, 2002 .

A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries

C. Nieto‐Draghi, S. Steinmann, C. Michel, 2023, ACS Applied Energy Materials.

Ba0.15WO3: A bronze with an original pentagonal tunnel structure

M. Hervieu, B. Raveau, C. Michel, 1984 .

Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction

P. Sautet, S. Steinmann, C. Michel, 2018, Electrochimica Acta.

Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation

S. Steinmann, C. Michel, Ruben Staub, 2021 .

Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C−C and C−H Reductive Eliminations from Platinum(IV) Complexes

Alessandro Laio, Fawzi Mohamed, Matthias Krack, 2007 .

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

Alessandro Laio, Anne Milet, Carine Michel, 2009, Journal of chemical theory and computation.

Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interface.

S. Steinmann, C. Michel, Benjamin Schweitzer, 2019, Physical chemistry chemical physics : PCCP.

Towards more accurate prediction of activation energies for polyalcohol dehydrogenation on transition metal catalysts in water

Philippe Sautet, Carine Michel, P. Sautet, 2016 .

Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals

Philippe Sautet, Carine Michel, P. Sautet, 2015 .

Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity

P. Sautet, C. Michel, F. Delbecq, 2014 .

Heterogeneous Transformation of Glycerol to Lactic Acid

Catherine Pinel, Philippe Sautet, Carine Michel, 2012, Topics in Catalysis.

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

P. Sautet, S. Steinmann, C. Michel, 2015, Physical chemistry chemical physics : PCCP.

Decomposition Mechanism of Anisole on Pt(111): Combining Single-Crystal Experiments and First-Principles Calculations

P. Sautet, C. Michel, J. B. Giorgi, 2016 .

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

P. Sautet, P. Fleurat‐Lessard, S. Steinmann, 2018, Journal of chemical theory and computation.

The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations

S. Steinmann, C. Michel, D. E. Fogg, 2021, ACS catalysis.

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

P. Sautet, M. Pera‐Titus, R. Wischert, 2018, Chemistry.

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

P. Sautet, M. Zina, C. Michel, 2018, Physical chemistry chemical physics : PCCP.

Toward a Realistic Surface State of Ru in Aqueous and Gaseous Environments.

R. Wischert, S. Steinmann, C. Michel, 2023, The journal of physical chemistry letters.

Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces

C. Michel, Florian Göltl, Daniel J. Hutton, 2023, J. Chem. Inf. Model..

Gaussian attractive potential for carboxylate/cobalt surface interactions.

S. Steinmann, C. Michel, Xiaojing Wu, 2023, The Journal of chemical physics.

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

Andreas W. Götz, Philippe Sautet, Paul Fleurat-Lessard, 2017, J. Comput. Chem..

Rational design of heterogeneous catalysts for biomass conversion – Inputs from computational chemistry

C. Michel, R. Réocreux, 2018 .