Carine Michel

Directrice de Recherche CNRS Laboratoire de Chimie UMR CNRS 5182, ENS de Lyon
205
Documents
Affiliation actuelle
  • Laboratoire de Chimie - UMR5182 (LC)

Présentation

Oct 2023 - Directrice de Recherche CNRS Lyon, France

Oct 2009 - Oct 2023 Chargée de Recherche CNRS Lyon, France

Etudes théoriques de la réactivité chimique en catalyse et chimie verte dans

l’équipe de Chimie Théorique du Laboratoire de Chimie de Lyon

(UMR ENSL-CNRS 5182).

Sep. 2008 -Oct. 2009 Agrégée préparateur Lyon, France

Réactivité des alcools sur des surfaces métalliques dans l’équipe RCS du

Laboratoire de Chimie de Lyon (UMR ENSL-CNRS 5182).

Sep. 2007– Août 2008 Assistante de recherche Amsterdam, Pays-Bas

Structure et liaisons, réactivité et catalyse, dans le groupe de Pr. E.J. Baerends,

Vrieje Universiteit, Amsterdam, Pays-Bas

Sep. 2004 – Août 2007 Thèse en chimie théorique Grenoble, France

Études théoriques de la réactivité chimique : des méthodes statiques à la métadynamique

sous la direction de Pr. A. Milet, Département de Chimie Moléculaire (UMR UJF-CNRS 5250), Grenoble, France.

Domaines de recherche

Chimie théorique et/ou physique

Compétences

Modélisation de la réactivité aux interfaces solide/liquide

Publications

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Publications

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Supramolecular assembly of phosphonate-substituted porphyrins in Langmuir layers and Langmuir–Schäfer films: structural studies and selective sensing of pyridine vapors

Elizaveta Ermakova , Vladimir Arslanov , Yann Bretonnière , Carine Michel , Alla G. Bessmertnykh-Lemeune
Journal of Materials Chemistry C, 2025, 13 (9), pp.4791-4806. ⟨10.1039/d4tc04449e⟩
Article dans une revue hal-04974997 v1
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Enhancing 5-hydroxymethylfurfural oxidation to 2,5-furan-dicarboxylic acid with Au-supported catalysts: Optimizing reaction parameters and unraveling degradation mechanism through DFT calculations

Toyese Oyegoke , Achraf Sadier , Sara Navarro-Jaén , Alessia Ventimiglia , Nikolaos Dimitratos et al.
Catalysis Today, 2025, 445, pp.115086. ⟨10.1016/j.cattod.2024.115086⟩
Article dans une revue hal-04728627 v1
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Exploring catalytic oxidation pathways of furfural and 5-hydroxymethyl furfural into carboxylic acids using Au, Pt, and Pd catalysts: a comprehensive review

Toyese Oyegoke , Franck Dumeignil , Baba E.-Yakubu Jibril , Carine Michel , Robert Wojcieszak
Catalysis Science & Technology, 2024, ⟨10.1039/D4CY00821A⟩
Article dans une revue hal-04759352 v1
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Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.
Journal of Physical Chemistry C, 2024, 128 (8), pp.3269-3280. ⟨10.1021/acs.jpcc.3c08176⟩
Article dans une revue hal-04493912 v1
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A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.
Advanced Functional Materials, 2024, 34 (30), pp.2313188. ⟨10.1002/adfm.202313188⟩
Article dans une revue hal-04693636 v1
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Molecular modeling of the diffusion of ammonia through corrosion inhibitor films on copper

Agustin Salcedo , Stefano Caputo , Sophie Loehlé , Stephan N Steinmann , Carine Michel
Corrosion Science, 2024, 240, pp.112491. ⟨10.1016/j.corsci.2024.112491⟩
Article dans une revue hal-04728614 v1
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Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption

Antoine Salichon , Agustin Salcedo , Carine Michel , David Loffreda
Journal of Computational Chemistry, 2024, 45 (25), pp.2167-2179. ⟨10.1002/jcc.27393⟩
Article dans une revue hal-04728557 v1
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The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling

Agustin Salcedo , Anastassia Alexandrova , David Loffreda , Carine Michel
Journal of Physical Chemistry C, 2024, 128 (9), pp.3805-3814. ⟨10.1021/acs.jpcc.4c00355⟩
Article dans une revue hal-04728588 v1
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Gaussian attractive potential for carboxylate/cobalt surface interactions

Xiaojing Wu , Stephan N. Steinmann , Carine Michel
The Journal of Chemical Physics, 2023, 159 (16), pp.164115. ⟨10.1063/5.0173351⟩
Article dans une revue hal-04493907 v1
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Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces

Daniel Hutton , Kari Cordes , Carine Michel , Florian Göltl
Journal of Chemical Information and Modeling, 2023, 63 (19), pp.6006-6013. ⟨10.1021/acs.jcim.3c00740⟩
Article dans une revue hal-04264829 v1
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Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments

Muhammad Akif Ramzan , Raphaël Wischert , Stephan N. Steinmann , Carine Michel
Journal of Physical Chemistry Letters, 2023, 14 (18), pp.4241-4246. ⟨10.1021/acs.jpclett.3c00313⟩
Article dans une revue hal-04177918 v1
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A Joint DFT-kMC Study to Model Ethylene Carbonate Decomposition Reactions : SEI Formation, Growth, and Capacity Loss During Calendar aging of Li-Metal Batteries

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.
ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩
Article dans une revue hal-04172957 v1
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Identifying the Structure of Supported Metal Catalysts Using Vibrational Fingerprints from Ab Initio Nanoscale Models

Agustin Salcedo , Deniz Zengel , Florian Maurer , Maria Casapu , Jan‐dierk Grunwaldt et al.
Small, 2023, 19 (34), ⟨10.1002/smll.202300945⟩
Article dans une revue hal-04245070 v1
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Unraveling the Role of H 2 and NH 3 in the Amination of Isohexides over a Ru/C Catalyst

Hang Hu , Muhammad Akif Ramzan , Raphael Wischert , François Jerôme , Carine Michel et al.
ACS Sustainable Chemistry & Engineering, 2023, 11 (22), pp.8229-8241. ⟨10.1021/acssuschemeng.2c07501⟩
Article dans une revue hal-04264899 v1
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Guidelines for the synthesis of molybdenum nitride: Understanding the mechanism and the control of crystallographic phase and nitrogen content

Aleksandra Lilić , Luis Cardenas , Adel Mesbah , Erik Bonjour , Patrick Jame et al.
Journal of Alloys and Compounds, 2022, 924, pp.166576. ⟨10.1016/j.jallcom.2022.166576⟩
Article dans une revue hal-03821941 v1

Co–Ru Nanoalloy Catalysts for the Acceptorless Dehydrogenation of Alcohols

Brandon Azeredo , Tayssir Ben Ghzaiel , Ning Huang , Kamila Kaźmierczak , Wenjie Shen et al.
ACS Applied Nano Materials, 2022, 5 (4), pp.5733-5744. ⟨10.1021/acsanm.2c00764⟩
Article dans une revue hal-03821692 v1
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How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

Stephan N. Steinmann , Carine Michel
ACS Catalysis, 2022, 12 (11), pp.6294-6301. ⟨10.1021/acscatal.2c00594⟩
Article dans une revue hal-03758025 v1
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Beyond single-crystal surfaces: The GAL21 water/metal force field

Paul Clabaut , Matthieu Beisert , Carine Michel , Stephan N. Steinmann
The Journal of Chemical Physics, 2022, 157 (19), pp.194705. ⟨10.1063/5.0130368⟩
Article dans une revue hal-04177926 v1
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Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface

Jérôme Rey , Paul Clabaut , Romain Réocreux , Stephan N. Steinmann , Carine Michel
Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩
Article dans une revue hal-03758029 v1
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DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Martí , Sarah Blanck , Ruben Staub , Sophie Loehlé , Carine Michel et al.
Journal of Chemical Information and Modeling, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩
Article dans une revue hal-03377107 v1
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ENANTIOSELECTIVE REDUCTION OF PROCHIRAL KETONES PROMOTED BY AMINO AMIDE RUTHENIUM COMPLEXES: A DFT STUDY

Y Meftah , Y Boumedjane , Paul Fleurat-Lessard , F Delbecq , Carine Michel
Journal of Organometallic Chemistry, 2021, ⟨10.1016/j.jorganchem.2021.121765⟩
Article dans une revue hal-03374397 v1
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Activity of heterogeneous supported Cu and Ru catalysts in acceptor-less alcohol dehydrogenation

Kamila Kaźmierczak , Aliyu Salisu , M. Besson , Catherine Pinel , Carine Michel et al.
Catalysis Communications, 2021, 148 (3), pp.106179. ⟨10.1016/j.catcom.2020.106179⟩
Article dans une revue hal-02995762 v1
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Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls

Tao Wang , Jin Sha , Maarten Sabbe , Philippe Sautet , Marc Pera-Titus et al.
Nature Communications, 2021, 12 (1), ⟨10.1038/s41467-021-25214-1⟩
Article dans une revue hal-03374334 v1
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Impact of Organic Templates on the Selective Formation of Zeolite Oligomers

Marine Ciantar , Thuat T Trinh , Carine Michel , Philippe Sautet , Caroline Mellot-Draznieks et al.
Angewandte Chemie International Edition, 2021, 60 (13), pp.7111-7116. ⟨10.1002/anie.202014027⟩
Article dans une revue hal-03261143 v1
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Structural Characterization of Phosphate Species Adsorbed on γ-Alumina by Combining DNP Surface Enhanced NMR Spectroscopy and DFT Calculations

Adrian Hühn , Dorothea Wisser , Manuel Corral Valero , Teddy Roy , Mickaël Rivallan et al.
ACS Catalysis, 2021, 11 (17), pp.11278-11292. ⟨10.1021/acscatal.1c02135⟩
Article dans une revue hal-03374313 v1
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Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces

Jérôme Rey , Sarah Blanck , Paul Clabaut , Sophie Loehlé , Stephan N. Steinmann et al.
Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩
Article dans une revue hal-03424499 v1
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The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations

Christian O Blanco , Joshua Sims , Daniel L Nascimento , Alexandre y Goudreault , Stephan N. Steinmann et al.
ACS Catalysis, 2021, 11 (2), pp.893-899. ⟨10.1021/acscatal.0c04279⟩
Article dans une revue hal-03254845 v1
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Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation

Kamila Kaźmierczak , Paul Clabaut , Ruben Staub , N. Perret , Stephan N. Steinmann et al.
Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩
Article dans une revue hal-03271982 v1
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Influence of Capping Ligands on the Catalytic Performances of Cobalt Nanoparticles Prepared with the Organometallic Route

Kamila Kaźmierczak , Deliang Yi , Arnaud Jaud , Pier-Francesco Fazzini , Marta Estrader et al.
Journal of Physical Chemistry C, 2021, 125 (14), pp.7711-7720. ⟨10.1021/acs.jpcc.1c01388⟩
Article dans une revue hal-03234465 v1
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(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state

Sarah Blanck , Carles Martì , Sophie Loehlé , Stephan N. Steinmann , Carine Michel
The Journal of Chemical Physics, 2021, 154 (8), pp.084701. ⟨10.1063/5.0038412⟩
Article dans une revue hal-03254858 v1
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Pivotal role of H2 in the isomerisation of isosorbide over a Ru/C catalyst

H. Hu , A. Ramzan , R. Wischert , F. Jerôme , Carine Michel et al.
Catalysis Science & Technology, 2021, 11 (24), pp.7973-7981. ⟨10.1039/D1CY01709H⟩
Article dans une revue hal-03428751 v1
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Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach

E. Blanco , Q. Gu , J. Couble , L. Martin , T. Onfroy et al.
Journal of Physical Chemistry C, 2020, 124 (3), pp.2013-2023. ⟨10.1021/acs.jpcc.9b10472⟩
Article dans une revue hal-02472130 v1
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Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study

Sarah Blanck , Sophie Loehle , Stephan N. Steinmann , Carine Michel
Tribology International, 2020, 145, pp.106140. ⟨10.1016/j.triboint.2019.106140⟩
Article dans une revue hal-02917727 v1
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Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−

Charles Guérin , Zhan Zhang , Ludivine Jean-Gérard , Stephan N. Steinmann , Carine Michel et al.
Molecules, 2020, 25 (19), pp.4555. ⟨10.3390/molecules25194555⟩
Article dans une revue hal-03372936 v1
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Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media

Alexandre y Goudreault , Daniel M Walden , Daniel L Nascimento , Adrian G Botti , Stephan N. Steinmann et al.
ACS Catalysis, 2020, 10 (6), pp.3838-3843. ⟨10.1021/acscatal.9b05163⟩
Article dans une revue hal-02917707 v1
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Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation

Christopher Panaritis , Yasmine M Hajar , Laureline Treps , Carine Michel , Elena A Baranova et al.
Journal of Physical Chemistry Letters, 2020, 11 (17), pp.6976-6981. ⟨10.1021/acs.jpclett.0c01485⟩
Article dans une revue hal-02989601 v1
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Understanding the influence of the composition of the Ag- Pd catalysts on the selective formic acid decomposition and subsequent levulinic acid hydrogenation

Olga Sneka-Płatek , Kamila Kaźmierczak , Marcin Jędrzejczyk , Philippe Sautet , Nicolas Keller et al.
International Journal of Hydrogen Energy, 2020, 45 (35), pp.17339-17353. ⟨10.1016/j.ijhydene.2020.04.180⟩
Article dans une revue hal-02995800 v1
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Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru

Christopher Panaritis , Carine Michel , Martin Couillard , Elena Baranova , Stephan N. Steinmann
Electrochimica Acta, 2020, 350, pp.136405. ⟨10.1016/j.electacta.2020.136405⟩
Article dans une revue hal-02917734 v1
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Importance of the decoration in shaped cobalt nanoparticles in the acceptor-less secondary alcohol dehydrogenation

Kamila Kaźmierczak , Raj-Kumar Ramamoorthy , A. Moisset , G. Viau , A. Viola et al.
Catalysis Science & Technology, 2020, 10 (15), pp.4923-4937. ⟨10.1039/d0cy00390e⟩
Article dans une revue hal-02925855 v1
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Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces

Paul Clabaut , Paul Fleurat-Lessard , Carine Michel , Stephan N. Steinmann
Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩
Article dans une revue hal-03424265 v1
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Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

Paul Clabaut , Benjamin Schweitzer , Andreas W. Götz , Carine Michel , Stephan N. Steinmann
Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩
Article dans une revue hal-02998070 v1
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Supported Cobalt Catalysts for Acceptorless Alcohol Dehydrogenation

K. Kazmierczak , C. Pinel , S. Loridant , M. Besson , Carine Michel et al.
ChemPlusChem, 2020, 85 (6), pp.1315-1324. ⟨10.1002/cplu.202000359⟩
Article dans une revue hal-02903128 v1
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

Antton Curutchet , Pauline Colinet , Carine Michel , Stephan N. Steinmann , Tangui Le Bahers
Physical Chemistry Chemical Physics, 2020, 22 (13), pp.7031-7038. ⟨10.1039/D0CP00281J⟩
Article dans une revue hal-02519600 v1
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Rational design of selective metal catalysts for alcohol amination with ammonia

Tao Wang , Javier Ibanez , Kang Wang , Lin Fang , Maarten Sabbe et al.
Nature Catalysis, 2019, 2 (9), pp.773-779. ⟨10.1038/s41929-019-0327-2⟩
Article dans une revue hal-02360177 v1

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

F. Matei-Rutkovska , M. Huchede , Qingyi Gu , G. Gauthier , V. Belliere-Baca et al.
Reaction Chemistry & Engineering, 2019, 4 (5), pp.932-938. ⟨10.1039/C9RE00045C⟩
Article dans une revue hal-02123691 v1
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Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface

Romain Réocreux , Carine Michel , Paul Fleurat-Lessard , Philippe Sautet , Stephan N. Steinmann
Journal of Physical Chemistry C, 2019, 123 (47), pp.28828-28835. ⟨10.1021/acs.jpcc.9b09863⟩
Article dans une revue hal-02359361 v1
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AuCu/CeO2 bimetallic catalysts for the selective oxidation of fatty alcohol ethoxylates to alkyl ether carboxylic acids

Q. Gu , W.-H. Fang , R. Wischert , W-J Zhou , Carine Michel et al.
Chinese Journal of Catalysis, 2019, ⟨10.1016/j.jcat.2019.10.017⟩
Article dans une revue hal-02360384 v1
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C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water

Indira Thapa , Spyridon Ntais , Roxanne Clément , Elena Baranova , Qingyi Gu et al.
Catalysis Today, 2019, 319, pp.191-196. ⟨10.1016/j.cattod.2018.08.002⟩
Article dans une revue hal-01889479 v1
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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt(111) interface

Benjamin Schweitzer , Stephan N. Steinmann , Carine Michel
Physical Chemistry Chemical Physics, 2019, 21 (10), pp.5368-5377. ⟨10.1039/C8CP06331A⟩
Article dans une revue hal-02077898 v1
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Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide

Yasmine M Hajar , Laureline Treps , Carine Michel , Elena Baranova , Stephan N. Steinmann
Catalysis Science & Technology, 2019, 9 (21), pp.5915-5926. ⟨10.1039/C9CY01421G⟩
Article dans une revue hal-02359246 v1
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Correction to “Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water”

Qingyi Gu , Philippe Sautet , Carine Michel
ACS Catalysis, 2019, 9 (7), pp.6541-6542. ⟨10.1021/acscatal.9b02367⟩
Article dans une revue hal-02360363 v1

Trends and Control in the Nitridation of Transition-Metal Surfaces

Tao Wang , Zhen Yan , Carine Michel , Marc Pera-Titus , Philippe Sautet
ACS Catalysis, 2018, 8 (1), pp.63-68. ⟨10.1021/acscatal.7b02096⟩
Article dans une revue hal-01817156 v1
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Adsorption and Decomposition of Formic Acid on Cobalt(0001)

Jeffrey Sims , Cherif Aghiles Ould Hamou , Romain Reocreux , Carine Michel , Javier Giorgi
Journal of Physical Chemistry C, 2018, 122 (35), pp.20279 - 20288. ⟨10.1021/acs.jpcc.8b04751⟩
Article dans une revue hal-01889475 v1

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

Nicolas Keller , Carine Michel , Agnieszka M. Ruppert , Philippe Sautet , Magdalena Brzezińska et al.
Catalysis Science & Technology, 2018, 8 (17), pp.4277-4277. ⟨10.1039/C8CY90061B⟩
Article dans une revue hal-02355354 v1

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

Ka Wing Chan , Erwin Lam , Vincenza D’anna , Florian Allouche , Carine Michel et al.
Journal of the American Chemical Society, 2018, 140 (36), pp.11395 - 11401. ⟨10.1021/jacs.8b06603⟩
Article dans une revue hal-01889471 v1

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

Arnaud Viola , Jennifer Péron , Kamila Kazmierczak , Marion Giraud , Carine Michel et al.
Catalysis Science & Technology, 2018, 8 (2), pp.562 - 572. ⟨10.1039/C7CY02089A⟩
Article dans une revue hal-01744284 v1

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

Romain Réocreux , Tao Jiang, , Marcella Iannuzzi , Carine Michel , Philippe Sautet
ACS Applied Nano Materials, 2018, 1, pp.191-199. ⟨10.1021/acsanm.7b00100⟩
Article dans une revue hal-01817161 v1

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

Anis Gannouni , Carine Michel , Françoise Delbecq , Mongia Said Zina , Philippe Sautet
Physical Chemistry Chemical Physics, 2018, 20, pp.25377-25386. ⟨10.1039/C8CP04178D⟩
Article dans une revue hal-01889799 v1

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

Romain Réocreux , Carine Michel
Current opinion in green and sustainable chemistry, 2018, 10 (2), pp.51 - 59. ⟨10.1016/j.cogsc.2018.02.004⟩
Article dans une revue hal-01817173 v1

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

Alexandre Dumon , Tao Wang , Javier Ibanez , Ajay Singh Tomer , Zhen Yan et al.
Catalysis Science & Technology, 2018, 8 (2), pp.611 - 621. ⟨10.1039/C7CY02208E⟩
Article dans une revue hal-01817166 v1

Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water

Qingyi Gu , Philippe Sautet , Carine Michel
ACS Catalysis, 2018, 8 (12), pp.11716-11721. ⟨10.1021/acscatal.8b03494⟩
Article dans une revue hal-02138819 v1

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

Agnieszka Ruppert , Marcin Jędrzejczyk , Natalia Potrzebowska , Kamila Kaźmierczak , Magdalena Brzezińska et al.
Catalysis Science & Technology, 2018, 8 (17), pp.4318 - 4331. ⟨10.1039/C8CY00462E⟩
Article dans une revue hal-01889477 v1

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

Stephan N. Steinmann , Rodrigo Ferreira de Morais , Andreas W. Götz , Paul Fleurat-Lessard , Marcella Iannuzzi et al.
Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3238 - 3251. ⟨10.1021/acs.jctc.7b01177⟩
Article dans une revue hal-01817174 v1
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Computational screening for selective catalysts: Cleaving the C-C bond during ethanol electro-oxidation reaction

Evans Monyoncho , Stephan N. Steinmann , Philippe Sautet , Elena Baranova , Carine Michel
Electrochimica Acta, 2018, 274, pp.274 - 278. ⟨10.1016/j.electacta.2018.04.102⟩
Article dans une revue hal-01817186 v1
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Direct Amination of Alcohols Catalyzed by Aluminum Triflate: An Experimental and Computational Study

Pierre-Adrien Payard , Qingyi Gu , Wenping Guo , Qianran Wang , Matthieu Corbet et al.
Chemistry - A European Journal, 2018, 24 (53), pp.14146 - 14153. ⟨10.1002/chem.201801492⟩
Article dans une revue hal-01889480 v1

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

Stephan N. Steinmann , Paul Fleurat-Lessard , Andreas W. Götz , Carine Michel , Rodrigo Ferreira de Morais et al.
Journal of Computational Chemistry, 2017, 38 (24), pp.2127-2129. ⟨10.1002/jcc.24861⟩
Article dans une revue hal-01561684 v1

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

Cherif Ould Hamou , Romain Réocreux , Philippe Sautet , Carine Michel , Javier B. Giorgi
Journal of Physical Chemistry C, 2017, 121 (18), pp.9889 - 9900. ⟨10.1021/acs.jpcc.7b01099⟩
Article dans une revue hal-01641022 v1
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Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

Geun Ho Gu , Benjamin Schweitzer , Carine Michel , Stephan N. Steinmann , Philippe Sautet et al.
Journal of Physical Chemistry C, 2017, 121 (39), pp.21510 - 21519. ⟨10.1021/acs.jpcc.7b07340⟩
Article dans une revue hal-01641026 v1
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Key role of anionic doping for H2 production from formic acid on Pd(111)

Pei Wang , Stephan N. Steinmann , Gang Fu , Carine Michel , Philippe Sautet
ACS Catalysis, 2017, 7 (3), pp.1955--1959. ⟨10.1021/acscatal.6b03544⟩
Article dans une revue hal-01641024 v1

CO Chemisorption on Ultrathin MgO-Supported Palladium Nanoparticles

Aimeric Ouvrard , Ahmed Ghalgaoui , Carine Michel , Clemens Barth , Jijin Wang et al.
Journal of Physical Chemistry C, 2017, 121 (10), pp.5551 - 5564. ⟨10.1021/acs.jpcc.6b10595⟩
Article dans une revue hal-01641027 v1
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Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors

Romain Reocreux , Minh Huynh , Carine Michel , Philippe Sautet
Journal of Physical Chemistry Letters, 2016, 7 (11), pp.2074-2079. ⟨10.1021/acs.jpclett.6b00612⟩
Article dans une revue hal-01343871 v1

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

Stephan N. Steinmann , Philippe Sautet , Carine Michel
Physical Chemistry Chemical Physics, 2016, 18 (46), pp.31850 - 31861. ⟨10.1039/c6cp04094b⟩
Article dans une revue hal-01641051 v1

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

Stephan N. Steinmann , Carine Michel , Renate Schwiedernoch , Mengjia Wu , Philippe Sautet
Journal of Catalysis, 2016, 343, pp.240-247. ⟨10.1016/j.jcat.2016.01.008⟩
Article dans une revue hal-01343872 v1
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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?

Evans A. Monyoncho , Stephan N. Steinmann , Carine Michel , Elena A. Baranova , Tom K. Woo et al.
ACS Catalysis, 2016, 2016 (6), pp.4894−4906. ⟨10.1021/acscatal.6b00289⟩
Article dans une revue hal-01343876 v1

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

Florian Göltl , Carine Michel , Prokopis C. Andrikopoulos , Alyssa M. Love , Jürgen Hafner et al.
ACS Catalysis, 2016, 6 (12), pp.8404 - 8409. ⟨10.1021/acscatal.6b02640⟩
Article dans une revue hal-01643422 v1

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

Maykon A. Lemes , Amélie Pialat , Stephan N. Steinmann , Ilia Korobkov , Carine Michel et al.
Polyhedron, 2016, 108, pp.163 - 168. ⟨10.1016/j.poly.2015.11.024⟩
Article dans une revue hal-01392927 v1

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

Jérémie Zaffran , Carine Michel , Françoise Delbecq , Philippe Sautet
Catalysis Science & Technology, 2016, 6 (17), pp.6615 - 6624. ⟨10.1039/c6cy00865h⟩
Article dans une revue hal-01641046 v1

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

Agnieszka M. Ruppert , Marcin Jędrzejczyk , Olga Sneka-Płatek , Nicolas Keller , Alexandre S. Dumon et al.
Green Chemistry, 2016, 18 (7), pp.2014-2028. ⟨10.1039/C5GC02200B⟩
Article dans une revue hal-01343869 v1

Calculs et chimie verte Vers de meilleures simulations pour de meilleurs catalyseurs

Stephan N. Steinmann , Carine Michel
L'Actualité Chimique, 2016, 413, pp.35-40
Article dans une revue hal-01644338 v1

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

Romain Réocreux , Cherif A. Ould Hamou , Carine Michel , Javier B. Giorgi , Philippe Sautet
ACS Catalysis, 2016, 6 (12), pp.8166 - 8178. ⟨10.1021/acscatal.6b02253⟩
Article dans une revue hal-01643421 v1

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

Jérémie Zaffran , Carine Michel , Françoise Delbecq , Philippe Sautet
Journal of Physical Chemistry C, 2015, 119 (23), pp.12988-12998. ⟨10.1021/acs.jpcc.5b01703⟩
Article dans une revue hal-01230739 v1

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

P. Gallezot , Carine Michel
ACS Catalysis, 2015, 5 (7), pp.4130-4132. ⟨10.1021/acscatal.5b00707⟩
Article dans une revue hal-01198978 v1

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

Prokopis C. Andrikopoulos , Carine Michel , Sandra Chouzier , Philippe Sautet
ACS Catalysis, 2015, 5 (4), pp.2490-2499. ⟨10.1021/cs500996k⟩
Article dans une revue hal-01230738 v1

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

Sarah Gautier , Stephan N. Steinmann , Carine Michel , Paul Fleurat-Lessard , Philippe Sautet
Physical Chemistry Chemical Physics, 2015, 17 (43), pp.28921-28930. ⟨10.1039/C5CP04534G⟩
Article dans une revue hal-01230745 v1

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

Stephan Steinmann , Carine Michel , Renate Schwiedernoch , Jean-Sébastien Filhol , Philippe Sautet
ChemPhysChem, 2015, pp.2307-2311. ⟨10.1002/cphc.201500187⟩
Article dans une revue istex hal-01195609 v1

Impact of Electrode Potential and Solvent on the Electroreduction of CO2: A Comparison of Theoretical Approaches

Stephan N. Steinmann , Carine Michel , Renate Schwiedernoch , Philippe Sautet
Physical Chemistry Chemical Physics, 2015, 17 (21), pp.13949-13963. ⟨10.1039/C5CP00946D⟩
Article dans une revue hal-01230740 v1

Role of water on metal catalyst performance for ketone hydrogenation. A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

Carine Michel , Jérémie Zaffran , Agnieszka M. Ruppert , Joanna Matras-Michalska , Marcin Jędrzejczyk et al.
Chemical Communications, 2014, 50 (83), pp.12403-12580. ⟨10.1039/C4CC04401K⟩
Article dans une revue hal-01230464 v1

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

Wenping Guo , Carine Michel , Renate Schwiedernoch , Raphael Wischert , Xin Xu et al.
Organometallics, 2014, 33, pp.6369−6380. ⟨10.1021/om5006808⟩
Article dans une revue hal-01230737 v1

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

Kahina Aït Atmane , Carine Michel , Jean-Yves Piquemal , Philippe Sautet , Patricia Beaunier et al.
Nanoscale, 2014, 6 (5), pp.2682-2692. ⟨10.1039/C3NR03686C⟩
Article dans une revue hal-01131455 v1

Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity

Jérémie Zaffran , Carine Michel , Florian Auneau , Françoise Delbecq , Philippe Sautet
ACS Catalysis, 2014, 4 (2), pp.464-468. ⟨10.1021/cs4010503⟩
Article dans une revue hal-01121422 v1

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

S. Chibani , Carine Michel , F. Delbecq , C. Pinel , M. Besson
Catalysis Science & Technology, 2013, 3, pp.339-350. ⟨10.1039/c2cy20363d⟩
Article dans une revue hal-00797939 v1

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

Rosa E. Bulo , Carine Michel , Paul Fleurat-Lessard , Philippe Sautet
Journal of Chemical Theory and Computation, 2013, 9 (12), pp.5567-5577. ⟨10.1021/ct4005596⟩
Article dans une revue hal-01112602 v1

Tuning catalytic reactivity on metal surfaces: Insights from DFT

David Loffreda , Carine Michel , Francoise Delbecq , Philippe Sautet
Journal of Catalysis, 2013, 308, pp.374-385. ⟨10.1016/j.jcat.2013.08.011⟩
Article dans une revue hal-01116788 v1

Heterogeneous Transformation of Glycerol to Lactic Acid

F. Auneau , L. S. Arani , M. Besson , L. Djakovitch , Carine Michel et al.
Topics in Catalysis, 2012, 55, pp.474-479. ⟨10.1007/s11244-012-9823-1⟩
Article dans une revue istex hal-00741022 v1

Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations

Paul Fleurat-Lessard , Carine Michel , Rosa E. Bulo
Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2012, 137 (7), pp.2581-2589. ⟨10.1063/1.4739743⟩
Article dans une revue hal-01116248 v1

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

Carine Michel , Florian Göltl , Philippe Sautet
Physical Chemistry Chemical Physics, 2012, 14 (44), pp.15286-15290. ⟨10.1039/C2CP43014B⟩
Article dans une revue hal-01121421 v1

Cu(bipy)2+/TEMPO-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism?

Paola Belanzoni , Carine Michel , Evert Jan Baerends
Inorganic Chemistry, 2011, 50 (23), pp.11896-11904. ⟨10.1021/ic200725k⟩
Article dans une revue hal-01112565 v1

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

Carine Michel , Florian Auneau , Françoise Delbecq , Philippe Sautet
ACS Catalysis, 2011, 1 (10), pp.1430-1440. ⟨10.1021/cs200370g⟩
Article dans une revue hal-01121418 v1

Unravelling the Mechanism of Glycerol Hydrogenolysis over Rhodium Catalyst through Combined Experimental-Theoretical Investigations

F. Auneau , Carine Michel , F. Delbecq , C. Pinel , P. Sautet
Chemistry - A European Journal, 2011, 17, pp.14288-14299. ⟨10.1002/chem.201101318⟩
Article dans une revue istex hal-00697783 v1

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

Elise Dumont , Carine Michel , Philippe Sautet
ChemPhysChem, 2011, 12 (14), pp.2596-2603. ⟨10.1002/cphc.201100336⟩
Article dans une revue istex hal-01121423 v1

Bias-exchange metadynamics applied to the study of chemical reactivity

Rosa E. Bulo , Hans van Schoot , Daniel Rohr , Carine Michel
International Journal of Quantum Chemistry Symposium, 2010, 110 (12), pp.2299-2307. ⟨10.1002/qua.22554⟩
Article dans une revue istex hal-01104308 v1

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

Carine Michel , Paola Belanzoni , Patrick Gamez , Jan Reedijk , Evert Jan Baerends
Inorganic Chemistry, 2009, 48 (24), pp.11909 - 11920. ⟨10.1021/ic902155m⟩
Article dans une revue hal-01899081 v1

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)p2+, M = V−Cu

Carine Michel , Evert Jan Baerends
Inorganic Chemistry, 2009, 48 (8), pp.3628-3638. ⟨10.1021/ic802095m⟩
Article dans une revue hal-01121420 v1

A high performance grid-based algorithm for computing QTAIM properties

Juan Rodríguez , Richard F.W. Bader , Paul Ayers , Carine Michel , Andreas Götz et al.
Chemical Physics Letters, 2009, 472 (1-3), pp.149-152. ⟨10.1016/j.cplett.2009.02.081⟩
Article dans une revue istex hal-03461536 v1

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

Carine Michel , Alessandro Laio , Anne Milet
Journal of Chemical Theory and Computation, 2009, 5 (9), pp.2193 - 2196. ⟨10.1021/ct900177h⟩
Article dans une revue hal-01659060 v1

Synthesis of N-acridinyl-N′-alkylguanidines: Dramatic influence of amine to guanidine replacement on the physicochemical properties

Walid Zeghida , Julien Debray , Carine Michel , Anne Milet , Pascal Dumy et al.
Bioorganic and Medicinal Chemistry Letters, 2008, 18 (17), pp.4779 - 4782. ⟨10.1016/j.bmcl.2008.07.100⟩
Article dans une revue istex hal-01900192 v1

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 I

Sebastian Stecko , Konrad Pasniczek , Carine Michel , Anne Milet , Serge Perez et al.
Tetrahedron: Asymmetry, 2008, 19 (14), pp.1660-1669. ⟨10.1016/j.tetasy.2008.07.008⟩
Article dans une revue istex hal-00352500 v1

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

Sebastian Stecko , Konrad Pasniczek , Carine Michel , Anne Milet , Serge Perez et al.
Tetrahedron: Asymmetry, 2008, 19 (18), pp.2140-2148. ⟨10.1016/j.tetasy.2008.09.003⟩
Article dans une revue istex hal-00352480 v1

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

Carine Michel , Anne Milet
Journal of Molecular Structure: THEOCHEM, 2008, 852 (1-3), pp.54 - 61. ⟨10.1016/j.theochem.2007.12.012⟩
Article dans une revue istex hal-01900191 v1

Enhancing Visuomotor Adaptation by Reducing Error Signals: Single-step (Aware) versus Multiple-step (Unaware) Exposure to Wedge Prisms

Carine Michel , Laure Pisella , Claude Prablanc , Gilles Rode , Yves Rossetti
Journal of Cognitive Neuroscience, 2007, 19 (2), pp.341-350. ⟨10.1162/jocn.2007.19.2.341⟩
Article dans une revue hal-02150954 v1

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

Carine Michel , Thomas Godet , Marie-Louise Dheu Andries , Philippe Belmont , Anne Milet
Journal of Molecular Structure: THEOCHEM, 2007, 811, pp.175-182. ⟨10.1016/j.theochem.2007.03.009⟩
Article dans une revue istex hal-00172453 v1

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

Carine Michel , T. Godet , M.-L. Dheu-Andries , P. Belmont , A. Milet
Journal of Molecular Structure: THEOCHEM, 2007, 811, pp.175-182
Article dans une revue hal-00159603 v1

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

Carine Michel , Alessandro Laio , Fawzi Mohamed , Matthias Krack , Michele Parrinello et al.
Organometallics, 2007, 26 (5), pp.1241 - 1249. ⟨10.1021/om060980h⟩
Article dans une revue istex hal-01900190 v1

Silver versus Gold Catalysis in Tandem Reactions of Carbonyl Functions onto Alkynes: A Versatile Access to Furoquinoline and Pyranoquinoline Cores

Thomas Godet , Carine Vaxelaire , Carine Michel , Anne Milet , Philippe Belmont
Chemistry - A European Journal, 2007, 13 (19), pp.5632-5641. ⟨10.1002/chem.200700202⟩
Article dans une revue istex hal-01121405 v1

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

Carine Michel , Alessandro Laio , Mohamed Fawzi , Matthias Krack , Michele Parrinello et al.
Organometallics, 2007, 26, pp.1241-1249
Article dans une revue hal-00172456 v1

Structural, Kinetic and Theoretical Studies on modeling Zn-containing phosphodiesterase Active Center: medium-dependent Reaction Mechanisms

Katalin Selmeczi , Carine Michel , Anne Milet , Isabelle Gautier-Luneau , Christian Philouze et al.
Chemistry - A European Journal, 2007, 13 (32), pp.9093-9106. ⟨10.1002/chem.200700104⟩
Article dans une revue istex hal-00942240 v1

First C–C bond formation in the Pauson–Khand reaction: Influence of carbon–carbon triple bond polarization on regiochemistry

Theodorus J.M. de Bruin , Carine Michel , Karoly Vekey , Andrew E. Greene , Yves Gimbert et al.
Journal of Organometallic Chemistry, 2006, 691 (20), pp.4281-4288. ⟨10.1016/j.jorganchem.2006.07.002⟩
Article dans une revue istex hal-01112584 v1
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Ab initio thermodynamic study of the oxidative dispersion of Pt nanoparticles on ceria

Agustin Salcedo , David Loffreda , Carine Michel
18th International Congress on Catalysis, Jul 2024, Lyon, France
Communication dans un congrès hal-04728711 v1

Modeling reactions at the solid/liquid interface

Carine Michel
Advances in catalytic reactivity simulations under operando conditions, CECAM, Oct 2024, Varigotti, Italy
Communication dans un congrès hal-04728672 v1

Modelling a Realistic Surface State of Metallic Supported Catalysts Working in Aqueous Phase Environment

Carine Michel
Electronic Structure Principles and Applications, Jun 2024, Tarragona, Catalonia, Spain
Communication dans un congrès hal-04728682 v1

Key role of surfactants to control the shape and the catalytic properties of metallic nanoparticles

Carine Michel
ACS Spring 2024, American Chemical Society, Mar 2024, New Orleans, Louisiana & Hybrid, United States
Communication dans un congrès hal-04728654 v1

Mechanistic investigations at the solid/water interface

Carine Michel
THEMOSIA - RCTF 2024, Jun 2024, Rouen, France
Communication dans un congrès hal-04728719 v1

How to gain atomistic insights on adsorption at the water/solid interface?

Carine Michel
1st CNRS-NTU Chemistry Workshop, CNRS, Sep 2024, Grenoble, France
Communication dans un congrès hal-04728689 v1

Mechanistic Study of Selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT

Carine Michel , Fabio Loprete , Patricia Benito , Ivan Rivalta , Stephan N. Steinmann
ACS Spring 2024, American Chemical Society, Mar 2024, New Orleans, Louisiana & Hybrid, United States
Communication dans un congrès hal-04728663 v1

Determining in silico the (active) surface species on Ru supported catalysts in water

Carine Michel
ACS Spring 2024, American Chemical Society, Mar 2024, New Orleans, Louisiana & Hybrid, United States
Communication dans un congrès hal-04728652 v1

Ultra-small colloidal rare-earth aluminium/gallium garnet nanoparticles that are seed-mediate-grown beyond the surface of the YAG seed nanoparticles

Yige Yan , Frédéric Lerouge , Parola Stephane , Carine Michel , Fréderic Chaput
C'Nano 2023, 2023, Lyon, France
Communication dans un congrès hal-04863151 v1

How to gain atomistic insights on adsorption at the water/solid interface?

Carine Michel
Journées Scientifiques du Réseau de Chimie Théorique du Grand Est 2023, Pôle Est du Réseau de Chimie Théorique Français, May 2023, Reims (51), France
Communication dans un congrès hal-04265128 v1
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Mechanistic Study of selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT

Fabio Loprete , Patricia Benito , Ivan Rivalta , Stephan N. Steinmann , Carine Michel
74th Annual Meeting of the International Society of Electrochemistry, INternational Society of Electrochemistry, Sep 2023, Lyon, France
Communication dans un congrès hal-04265062 v1

A Joint DFT-KMC Study to Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss During Calendar Aging of Li Batteries

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.
ISE 74th Annual meeting, Sep 2023, Lyon, France
Communication dans un congrès hal-04253391 v1
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Unraveling the Oxidative Redispersion of Pt Nanoparticles Supported on Ceria via an Explorative DFT Study

Agustin Salcedo , David Loffreda , Carine Michel
13th European Congress of Catalysis (EUROPACAT), Aug 2023, Prague, Czech Republic
Communication dans un congrès hal-04865145 v1

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

Carine Michel
International Symposium in Green Chemistry 2022, May 2022, La Rochelle, France
Communication dans un congrès hal-03857040 v1

From DFT to force fields for metal/water and oxide/organics interfaces via Gaussian attractive potentials

Stephan N. Steinmann , Carine Michel
ACS Spring Meeting, Mar 2022, San Diego, United States
Communication dans un congrès hal-03844468 v1
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Engineering of Metals' Selectivity for HMF Oxidation over Degradation routes in FDCA Production

Toyese Oyegoke , Baba El-Yakubu Jibril , Carine Michel
The 2022 Green Chemistry Young Researchers Summer Workshop, Université de Lyon, Jul 2022, LYON, France
Communication dans un congrès hal-04839809 v1

How to gain atomistic insights on adsorption at the water/solid interface?

Paul Clabaut , Jérôme Rey , Stephan N. Steinmann , Carine Michel
12th Triennal Congress of the World Association of Theoretical and Computationnal Chemists, Jul 2022, Vancouvers, Canada
Communication dans un congrès hal-03857062 v1

DockOnSurf: A python code for the high-throughput screening of flexible molecules adsorbed on surfaces

Stephan N. Steinmann , Carine Michel
ACS Spring Meeting, Mar 2022, San Diego, United States
Communication dans un congrès hal-03844469 v1
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Theoretical insight into the selectivity of gold, palladium and platinum for HMF oxidation over degradation in FCDA production

Toyese Oyegoke , Baba El-Yakubu Jibril , Carine Michel
International Conference on Engineering for Waste and Biomass Valorisation (WasteEng2022), Jun 2022, Copenaghen, Denmark
Communication dans un congrès hal-04839409 v1
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DFT study of the oxidative redispersion of Pt nanoparticles supported on ceria

Agustin Salcedo , David Loffreda , Carine Michel
Cluster-Surface Interaction (CSI) Workshop, Apr 2022, Santa Margherita Ligure, Italy
Communication dans un congrès hal-04865136 v1
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Understanding the oxidative redispersion of Pt nanoparticles supported on ceria by DFT and ab initio thermodynamics

Agustin Salcedo , David Loffreda , Carine Michel
ZCAM-ASEVA Metal-Oxide Ultrathin Films and Nanostructures, Jul 2022, Zaragoza, Spain
Communication dans un congrès hal-04865142 v1
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Coexisting phases of Pd-ceria catalysts for methane oxidation explored by a joint theoretical and experimental vibrational study

Agustin Salcedo , Deniz Zengel , Florian Maurer , Maria Casapu , Jan‐dierk Grunwaldt et al.
18th International Conference on Theoretical Aspects of Catalysis (ICTAC), Jun 2022, Lyon, France
Communication dans un congrès hal-04865077 v1
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Application of Periodic DFT Calculation to Catalysis: "Unravelling the Degradation Pathway Facilitating during HMF Oxidation to FDCA over Selected Metals

Toyese Oyegoke , Baba El-Yakubu Jibril , Carine Michel
Interdisciplinary Workshop on the Theoretical Study of Periodic Systems, CECAM, Jun 2022, LYON (ENS), France
Communication dans un congrès hal-04839955 v1

Solvation free energies and adsorption energies at the metal/water interface from hybrid QM-MM simulations

Stephan N. Steinmann , Carine Michel
ACS Spring Meeting, Mar 2022, San Diego, United States
Communication dans un congrès hal-03844467 v1

Mechanistic investigations at the alumina/water interfαace

Jérôme Rey , Paul Clabaut , Romain Réocreux , Etienne Girel , Carine Michel
27th North American Catalysis Society Meeting, May 2022, New-York, United States
Communication dans un congrès hal-03857029 v1

Mechanistic investigations at the alumina/water interface

Carine Michel
SCS Fall Meeting 2022, Swiss Chemical Society, Sep 2022, Zurich, Switzerland
Communication dans un congrès hal-03857052 v1

Modeling Reactivity At The Solid/Liquid Interface: Are We There Yet?

Carine Michel
Rencontres de Chimie Physique, DCP, Sep 2021, Sètes, France
Communication dans un congrès hal-03430526 v1
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Engineering the Performance of Cobalt in the Dehydrogenation of Isopropanol into Acetone via the Use of Multiscale Approach

Toyese Oyegoke , Kamila Maria Kazmierczak , Stephan N. Steinmann , Baba El-Yakubu Jibril , Carine Michel
2021 PhD and Masters Day Conference, Laboratoire de Chimie Young Researcher Forum - ENS de Lyon, Jun 2021, LYON (ENS), France
Communication dans un congrès hal-04840015 v1

Locating the weak spots of alumina in water combiningmetadynamics simulations and shaped-controlled synthesis

Romain Réocreux , Etienne Girel , A. Tuel , Alexandra Chaumonnot , Amandine Cabiac et al.
261th ACS National Meeting, Apr 2021, On Line, United States
Communication dans un congrès hal-03430540 v1

Importance of the decoration in cobalt nanoparticles to control their shape and their catalytic properties

Kamila Kaźmierczak , G. Viau , Jean-Yves Piquemal , N. Perret , Carine Michel
261th ACS National Meeting, ACS, Apr 2021, On Line, United States
Communication dans un congrès hal-03430533 v1

Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield

Paul Clabaut , Carine Michel , Stephan N. Steinmann
Journées Théorie, Modélisation et Simulations, Nov 2020, Paris, France
Communication dans un congrès hal-03700562 v1

Molecular adsorption on metal oxides: an in silico design of lubricants

Sarah Blanck , Sophie Loehlé , Stephan N. Steinmann , Carine Michel
STLE 2020 Tribology Frontiers, Nov 2020, Cleveland, United States
Communication dans un congrès hal-03700785 v1

Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield

Paul Clabaut , Carine Michel , Stephan N. Steinmann
GdR solvate meeting 2020, Nov 2020, Lille, France
Communication dans un congrès hal-03700535 v1

Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling

Sarah Blanck , Stephan N. Steinmann , Sophie Loehlé , Carine Michel
Leeds-Lyon symposium on tribology, Sep 2019, Ecully, France
Communication dans un congrès hal-03700821 v1

Modeling reactivity at the solid/liquid interface: are we there yet?

Carine Michel
French Conference on Catalysis 2019, Jun 2019, Fréjus, France
Communication dans un congrès hal-02123695 v1

Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling

Sarah Blanck , Sophie Loehlé , Stephan N. Steinmann , Carine Michel
Journées Théorie, Modélisation et Simulation, Jun 2019, Paris, France
Communication dans un congrès hal-03700856 v1

Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling

Sarah Blanck , Sophie Loehlé , Stephan N. Steinmann , Carine Michel
European Colloid and Interface Society, Sep 2019, Louvain, Belgium
Communication dans un congrès hal-03700806 v1

Modeling reactivity at the catalyst/water interface

Carine Michel
10th Congress of the International Society of Theoretical Chemical Physics, Jul 2019, Tromso, Norway
Communication dans un congrès hal-02376998 v1

Solvation of noble metals surfaces in water by a local-suface/water forcefield

Paul Clabaut , Carine Michel , Stephan N. Steinmann
GdR solvate, Feb 2019, Lyon, France
Communication dans un congrès hal-02077889 v1

A Force Field for Water Over Pt(111): Development, Assessment And Comparison

Stephan N. Steinmann , Carine Michel , Paul Fleurat-Lessard
Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France
Communication dans un congrès hal-02077759 v1

Modeling reactivity at the solid/liquid interface: are we there yet?

Carine Michel
International Conference on Theoretical Aspects of Catalysis, Jun 2018, Los Angeles, France
Communication dans un congrès hal-02054639 v1

Modeling reactivity at the solid/liquid interface: are we there yet?

Carine Michel
French-Chinese Conference on Green Chemistry, Nov 2018, Shanghai, France
Communication dans un congrès hal-02054638 v1

Modelling heterogeneous photocatalysts for water splitting: What can we ask from quantum chemistry?

Tangui Le Bahers , Curutchet Antton , Angel T. Garcia-Esparza , Sigismund Teunis Alexander George Melissen , Stephan N. Steinmann et al.
International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada
Communication dans un congrès hal-02074839 v1

Modelling heterogeneous photocatalyst for water splitting: What can we ask from quantum chemistry?

Tangui Le Bahers , Curutchet Antton , Stephan N. Steinmann , Carine Michel , Angel T. Garcia-Esparza
Journées des Carburants Solaires 2018, May 2018, Paris, France
Communication dans un congrès hal-02074845 v1

Group additivity for biomass derived polyols adbsorbed at a Pt(111) surface under aqueous conditions

Benjamin Schweitzer , Stephan N. Steinmann , Carine Michel
International Symposium on Green Chemistry, Mar 2017, La Rochelle, France
Communication dans un congrès hal-02077877 v1

Modelling Formic Acid Decomposition: What are the Differences Between Electrocatalysis and Promoted Heterogeneous Catalysis?

Stephan N. Steinmann , Carine Michel , Philippe Sautet
EuropaCat, Aug 2017, Florence, Italy
Communication dans un congrès hal-02077760 v1

When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition

Stephan N. Steinmann , Carine Michel , Philippe Sautet
ACS Spring Meeting, Apr 2017, San Francisco, United States
Communication dans un congrès hal-02077754 v1

Decomposition mechanism of lignin models on Pt(111) combining single crystal experiments and first principle calculations

Carine Michel , Romain Réocreux , Philippe Sautet , Cherif Aghiles Ould Hamou , Javier B. Giorgi
North American Catalysis Society Meeting, Jun 2017, Denver, United States
Communication dans un congrès hal-02054635 v1

Understanding the stability of γ-Alumina in aqueous medium for biomass conversion

Carine Michel , Romain Réocreux , Philippe Sautet
4th International Congress On Catalysis For Biorefineries, Dec 2017, Lyon, France
Communication dans un congrès hal-02053073 v1

Decomposition Mechanism of Lignin Models on Pt(111): Insights from Single Crystal Experiments and First Principle Calculations.

Romain Réocreux , Carine Michel , Cherif Aghiles Ould Hamou , Javier B. Giorgi , Philippe Sautet
International Symposium on Green Chemistry, May 2017, La Rochelle, France
Communication dans un congrès hal-02021773 v1

Alcohols selective aminations: A DFT based micro-kinetics modelling strategy for screening the promising heterogeneous catalysts

Wang Tao , Carine Michel , Maarten Sabbe , Marc Pera-Titus , Philippe Sautet
253rd ACS National Meeting, Apr 2017, San Francisco, United States
Communication dans un congrès hal-02021510 v1

Molecular simulation for a better understanding of the clean-up process of soot with detergent molecules

Elias Gebremedhn Azene , Stephan N. Steinmann , Carine Michel , Sophie Loehle , Michael Mazarin
MATHIAS 2017, Oct 2017, Paris, France
Communication dans un congrès hal-02083061 v1

Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions

Benjamin Schweitzer , Carine Michel , Stephan N. Steinmann
ACS Spring Meeting, Apr 2017, San Francisco, United States
Communication dans un congrès hal-02077878 v1

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

Carine Michel
Third International Workshop on Metallic Nano-Objects, Nov 2016, Lyon, France
Communication dans un congrès hal-02053072 v1

H-transfer processes: Why the chemical environment DOES matter

Alexandre S. Dumon , Carine Michel , Philippe Sautet , Marc Pera-Titus , Agnieszka M. Ruppert
9th International Conference on Environmental Catalysis, Jul 2016, NewCastle, Australia
Communication dans un congrès hal-02076154 v1

Anisole on Pt(111): DFT & UHV for a better picture of lignin decomposition.

Romain Réocreux , Cherif Aghiles Ould Hamou , Javier B. Giorgi , Carine Michel , Philippe Sautet
1st French Conference on Catalysis, May 2016, Fréjus, France
Communication dans un congrès hal-02021768 v1

A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

Carine Michel , Agnieszka M. Ruppert , Jacek Grams , Philippe Sautet
French-Chinese Conference on Green Chemistry, May 2016, Lyon, France
Communication dans un congrès hal-02050206 v1

Alcohol amination catalyzed by metal supported catalysts: The role of co-adsorbed species revealed by DFT studies

Carine Michel , Alexandre S. Dumon , Raphael Wischert , Marc Pera-Titus , Philippe Sautet
251st ACS National Meeting, Mar 2016, San Diego, United States
Communication dans un congrès hal-02048972 v1

Searching for Promising Catalysts in Alcohols Aminations by Using Scaling, BEP Relations and Micro-kinetics modeling

Carine Michel , Wang Tao
Satellite Symposium of 16th International Congress on Catalysis, Jul 2016, Xiamen, China
Communication dans un congrès hal-02021509 v1

Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C–C bond?

Stephan N. Steinmann , Carine Michel , Philippe Sautet
ACS Spring Meeting, Mar 2016, San Diego, United States
Communication dans un congrès hal-02077764 v1

Towards Modelling Heterogeneous Electrocatalysis under Realistic Conditions

Stephan N. Steinmann , Carine Michel , Philippe Sautet
Materials Challenges for Fuel Cells and Hydrogen Technologies: from Innovation to Industry, Sep 2016, Grenoble, France
Communication dans un congrès hal-02077755 v1

Iron-oxo catalysts for CH bond cleavage: Insights from modeling.

Carine Michel , Prokopis C. Andrikopoulos , Philippe Sautet
251st ACS National Meeting, Mar 2016, San Diego, United States
Communication dans un congrès hal-02048971 v1

Surface Nitridation Mechanism of Ni Catalyst in Alcohols Aminations

Wang Tao , Carine Michel , Marc Pera-Titus , Philippe Sautet
16th International Conference on Theoretical Aspects of Catalysis, Jun 2016, Zakopane, Poland
Communication dans un congrès hal-02021506 v1

Anisole decomposition in UHV conditions. When DFT and experiments play ping-pong on a Pt(111) surface.

Romain Réocreux , Cherif Aghiles Ould Hamou , Javier B. Giorgi , Carine Michel , Philippe Sautet
251st American Chemical Society National Meeting & Exhibition, Mar 2016, San Diego, United States
Communication dans un congrès hal-02021763 v1

Mechanistic Study of the Electro-Carboxylation of Alkenes

Stephan N. Steinmann , Carine Michel , Philippe Sautet
ACS Spring Meeting, Mar 2016, San Diego, United States
Communication dans un congrès hal-02077756 v1

Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C–C bond?

Stephan N. Steinmann , Carine Michel , Philippe Sautet
FCCat, May 2016, Frejus, France
Communication dans un congrès hal-02077763 v1

When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition

Carine Michel , Stephan N. Steinmann , Philippe Sautet
Japan・France・Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems, Oct 2016, Kyoto, Japan
Communication dans un congrès hal-02053071 v1

Modélisation de la réaction électrocatalytique HCOOH/CO2: Quand les détails sont les clés

Stephan N. Steinmann , Carine Michel , Philippe Sautet
GECat2015, May 2015, Obernai, France
Communication dans un congrès hal-02077765 v1

Theoretical studies of biomass derivatives transformation by metallic heterogeneous catalysts. A micro-solvation approach

Carine Michel , Jérémie Zaffran , Françoise Delbecq , Philippe Sautet
249th ACS National Meeting, Mar 2015, Denver, United States
Communication dans un congrès hal-02024604 v1

Role of water on metal catalyst performance for ketone hydrogenation. A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

Carine Michel , Jérémie Zaffran , Joanna Matras-Michalska , Marcin Jędrzejczyk , Agnieszka M. Ruppert et al.
249th ACS National Meeting, Mar 2015, Denver, United States
Communication dans un congrès hal-02047203 v1

Role of water on metal catalyst performance for ketone hydrogenation. A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

Carine Michel , Jérémie Zaffran , Joanna Matras-Michalska , Marcin Jędrzejczyk , Agnieszka M. Ruppert
249th ACS National Meeting, Mar 2015, Denver, United States
Communication dans un congrès hal-02047202 v1

Density functional theory on ethanol oxidation catalyzed by gold: unraveling the role of base

Qingyi Gu , Carine Michel , Philippe Sautet
Gold, Jul 2015, Paris, France
Communication dans un congrès hal-02054945 v1

Modelling the HCOOH/CO2 Electrochemical Couple: When Details Are Key

Stephan N. Steinmann , Carine Michel , Philippe Sautet
ACS Spring Meeting, Apr 2015, Denver, United States
Communication dans un congrès hal-02077767 v1

Modelling heterogeneous electrocatalytic CO2 valorization

Stephan N. Steinmann , Carine Michel , Philippe Sautet
ACS Spring Meeting, Apr 2015, Denver, United States
Communication dans un congrès hal-02077768 v1

DFT Study of Anisole Derivatives on Pt(111): Toward lignin decomposition ?

Romain Réocreux , Cherif Aghiles Ould Hamou , Javier B. Giorgi , Carine Michel , Philippe Sautet
98th Canadian Chemistry Conference & Exhibition, Jun 2015, Ottawa, Canada
Communication dans un congrès hal-02021756 v1

Iron-Oxo Catalysts for CH Bond Cleavage : insights from modeling

Carine Michel , Prokopis C. Andrikopoulos , Philippe Sautet
GECOM-CONCOORD, May 2015, Lyon, France
Communication dans un congrès hal-02047287 v1

Alcools dehydrogenation by metallic catalysts: Probing the co-adsorbates influence by DFT calculations

Carine Michel , Florian Auneau , Florian Göltl , Françoise Delbecq , Philippe Sautet
247th ACS National Meeting, Mar 2014, Dallas, TX, United States
Communication dans un congrès hal-02024578 v1

Ligand effects for the synthesis of acrylates from ethylene and CO2 on Ni complexes: a theoretical study

Wenping Guo , Renate Schwiedernoch , Carine Michel , Marc Pera-Titus , Raphael Wischert et al.
247th ACS National Meeting, Mar 2014, Dallas, United States
Communication dans un congrès hal-02076120 v1

Theoretical studies of biomass derivatives by metallic heterogeneous catalysts. A micro-solvation approach.

Carine Michel , Jérémie Zaffran , Françoise Delbecq , Philippe Sautet
International Conference on Theoretical Aspects of Catalysis, Jun 2014, Londres, United Kingdom
Communication dans un congrès hal-02024587 v1

Alcools dehydrogenation by metallic catalysts: Probing the co-adsorbates influence by DFT calculations

Carine Michel , Florian Auneau , Florian Göltl , Françoise Delbecq , Philippe Sautet
11th European Congress on Catalysis – EuropaCat-XI, Sep 2013, Lyon, France
Communication dans un congrès hal-02024553 v1

Alcohols dehydrogenation at close-packed surface

Carine Michel , Jérémie Zaffran , Florian Auneau , Siwar Chibani , Françoise Delbecq et al.
Tailored surfaces in operando conditions, Mar 2012, Autrans, France
Communication dans un congrès hal-02024523 v1

Mechanistic insights for the catalytic transformation of glycerol

Carine Michel , Florian Auneau , Jérémie Zaffran , Françoise Delbecq , C. Pinel et al.
7th International Conference on Environmental Catalysis, Sep 2012, Lyon, France
Communication dans un congrès hal-02022020 v1

Heterogeneous Transformation of glycerol to lactic acid

F. Auneau , M. Besson , L. Djakovitch , Carine Michel , F. Delbecq et al.
ORCS, May 2012, Annapolis, United States
Communication dans un congrès hal-00728731 v1

A better insight into the glycerol dehydrogenation at the Rh(111) surface

Carine Michel , Florian Auneau , C. Pinel , Françoise Delbecq , Philippe Sautet
Elementary Reactive Processes at Surfaces, Nov 2010, Bordeaux, France
Communication dans un congrès hal-02022010 v1

Testing cognition and rehabilitation in unilateral neglect with wedge prism adaptation: multiple interplays between sensorimotor adaptation and spatial cognition

Y. Rossetti , Sophie Jacquin-Courtois , Marco Calabria , Carine Michel , Shaun Gallagher et al.
Kansaku, K.; Cohen, L.G.; Birbaumer, N. Clinical Systems Neuroscience, Springer Japan, pp.359-381, 2015
Chapitre d'ouvrage hal-02358627 v1

Proton transfer in aqueous solution: Exploring the boundaries of adaptive QM/MM

Tao Jiang , Jelle M Boereboom , Carine Michel , Paul Fleurat-Lessard , Rosa E. Bulo
Rivail, Jean-Louis; Ruiz-Lopez, Manuel; Assfeld, Xavier. Quantum Modeling of Complex Molecular Systems, Springer International Publishing, pp.51-91, 2015, 978-3-319-21625-6. ⟨10.1007/978-3-319-21626-3⟩
Chapitre d'ouvrage hal-01230744 v1
Image document

Computational Studies Across Catalysis

Carine Michel
Theoretical and/or physical chemistry. Ecole Normale Supérieure de Lyon, 2016
HDR tel-01727176 v1