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Carine Michel

Directrice de Recherche CNRS Laboratoire de Chimie UMR CNRS 5182, ENS de Lyon
182
Documents
Affiliations actuelles
  • 663
Identifiants chercheurs

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.
Education ========= **HDR Computational Studies Across Catalysis**, Ecole Normale Supérieure de Lyon, June 2016. **Ph.D.Études théoriques de la réactivité chimique : des méthodes statiques à la métadynamique**, under the supervision of Pr. A. Milet, Université Joseph Fourier, June 2007 **Master of Physical Chemistry**, Université Joseph de Lyon, 2004 Positions ========= ** 2023 - = Directrice de Recherche CNRS** Laboratoire de Chimie de l’ENS de Lyon, France **2009 - 2023 : Chargée de recherché CNRS** Laboratoire de Chimie de l’ENS de Lyon, France **2008 - 2009: Agrégée préparateur** (temporary position with research and teaching duties) ENS de Lyon, Lyon, France **2008-2009: Research Assistant,** with Pr. Evert Jan Baerends, VU University, Amsterdam, The Netherlands **2007-2008: Allocation couplée de recherche** (PhD with teaching duties) Université Joseph Fourier, Grenoble, France Distinctions ============ 2015: Médaille de Bronze du CNRS Research interests ================== •Modelling chemical reactivity using DFT calculations and rare events methods. •Catalytic transformation of bio-source platforms into chemicals. •Interfaces: structure, properties, reactivity Research management =================== * 2021 - Vice-Director of the Laboratoire de Chimie (120 members) * 2017 - 2021 : Co-Animation of a research group (8 permaments, roughly 20 members)

Domaines de recherche

Chimie théorique et/ou physique

Compétences

Modélisation de la réactivité aux interfaces solide/liquide

Publications

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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
Journal of Physical Chemistry C, 2024, 128 (8), pp.3269-3280. ⟨10.1021/acs.jpcc.3c08176⟩
Article dans une revue hal-04493912v1
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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-04264829v1
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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
Small, 2023, 19 (34), ⟨10.1002/smll.202300945⟩
Article dans une revue hal-04245070v1
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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
ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩
Article dans une revue hal-04172957v1
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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
ACS Sustainable Chemistry & Engineering, 2023, 11 (22), pp.8229-8241. ⟨10.1021/acssuschemeng.2c07501⟩
Article dans une revue hal-04264899v1
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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-04177918v1
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Gaussian attractive potential for carboxylate/cobalt surface interactions

Xiaojing Wu , Stephan N. Steinmann , Carine Michel
Journal of Chemical Physics, 2023, 159 (16), ⟨10.1063/5.0173351⟩
Article dans une revue hal-04493907v1
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Beyond single-crystal surfaces: The GAL21 water/metal force field

Paul Clabaut , Matthieu Beisert , Carine Michel , Stephan N. Steinmann
Journal of Chemical Physics, 2022, 157 (19), pp.194705. ⟨10.1063/5.0130368⟩
Article dans une revue hal-04177926v1
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How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

Stephan Steinmann , Carine Michel
ACS Catalysis, 2022, 12 (11), pp.6294-6301. ⟨10.1021/acscatal.2c00594⟩
Article dans une revue hal-03758025v1
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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
Journal of Alloys and Compounds, 2022, 924, pp.166576. ⟨10.1016/j.jallcom.2022.166576⟩
Article dans une revue hal-03821941v1

Co–Ru Nanoalloy Catalysts for the Acceptorless Dehydrogenation of Alcohols

Brandon Azeredo , Tayssir Ben Ghzaiel , Ning Huang , Kamila Kaźmierczak , Wenjie Shen
ACS Applied Nano Materials, 2022, 5 (4), pp.5733-5744. ⟨10.1021/acsanm.2c00764⟩
Article dans une revue hal-03821692v1
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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 Steinmann , Carine Michel
Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩
Article dans une revue hal-03758029v1
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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-03374397v1
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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
Catalysis Communications, 2021, 148 (3), pp.106179. ⟨10.1016/j.catcom.2020.106179⟩
Article dans une revue hal-02995762v1
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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
Angewandte Chemie International Edition, 2021, 60 (13), pp.7111-7116. ⟨10.1002/anie.202014027⟩
Article dans une revue hal-03261143v1
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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
Nature Communications, 2021, 12 (1), ⟨10.1038/s41467-021-25214-1⟩
Article dans une revue hal-03374334v1
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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
ACS Catalysis, 2021, 11 (2), pp.893-899. ⟨10.1021/acscatal.0c04279⟩
Article dans une revue hal-03254845v1
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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
ACS Catalysis, 2021, 11 (17), pp.11278-11292. ⟨10.1021/acscatal.1c02135⟩
Article dans une revue hal-03374313v1
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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
Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩
Article dans une revue hal-03271982v1
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Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces

Jérôme Rey , Sarah Blanck , Paul Clabaut , Sophie Loehlé , Stephan N. Steinmann
Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩
Article dans une revue hal-03424499v1
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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
Journal of Physical Chemistry C, 2021, 125 (14), pp.7711-7720. ⟨10.1021/acs.jpcc.1c01388⟩
Article dans une revue hal-03234465v1
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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
Journal of Chemical Information and Modeling, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩
Article dans une revue hal-03377107v1
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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
Journal of Chemical Physics, 2021, 154 (8), pp.084701. ⟨10.1063/5.0038412⟩
Article dans une revue hal-03254858v1
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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
Catalysis Science & Technology, 2021, 11 (24), pp.7973-7981. ⟨10.1039/D1CY01709H⟩
Article dans une revue hal-03428751v1
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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-02917727v1
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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
Molecules, 2020, 25 (19), pp.4555. ⟨10.3390/molecules25194555⟩
Article dans une revue hal-03372936v1
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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
Journal of Physical Chemistry C, 2020, 124 (3), pp.2013-2023. ⟨10.1021/acs.jpcc.9b10472⟩
Article dans une revue hal-02472130v1
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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-02998070v1
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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
ACS Catalysis, 2020, 10 (6), pp.3838-3843. ⟨10.1021/acscatal.9b05163⟩
Article dans une revue hal-02917707v1
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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
Journal of Physical Chemistry Letters, 2020, 11 (17), pp.6976-6981. ⟨10.1021/acs.jpclett.0c01485⟩
Article dans une revue hal-02989601v1
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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
Catalysis Science & Technology, 2020, 10 (15), pp.4923-4937. ⟨10.1039/d0cy00390e⟩
Article dans une revue hal-02925855v1
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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-03424265v1
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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-02917734v1
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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
International Journal of Hydrogen Energy, 2020, 45 (35), pp.17339-17353. ⟨10.1016/j.ijhydene.2020.04.180⟩
Article dans une revue hal-02995800v1
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

Curutchet Antton , Pauline Colinet , Carine Michel , Stephan N. Steinmann , Tangui Le Bahers
Physical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP00281J⟩
Article dans une revue hal-02519600v1
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Supported Cobalt Catalysts for Acceptorless Alcohol Dehydrogenation

K. Kazmierczak , C. Pinel , S. Loridant , M. Besson , Carine Michel
ChemPlusChem, 2020, 85 (6), pp.1315-1324. ⟨10.1002/cplu.202000359⟩
Article dans une revue hal-02903128v1
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Wearing prisms to hear differently: After-effects of prism adaptation on auditory perception

Carine Michel , Clémence Bonnet , Baptiste Podor , Patrick Bard , Bénédicte Poulin-Charronnat
Cortex, 2019, 115, pp.123-132. ⟨10.1016/j.cortex.2019.01.015⟩
Article dans une revue hal-02129978v1

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
Reaction Chemistry & Engineering, 2019, 4 (5), pp.932-938. ⟨10.1039/C9RE00045C⟩
Article dans une revue hal-02123691v1
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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, ⟨10.1021/acs.jpcc.9b09863⟩
Article dans une revue hal-02359361v1
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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
Catalysis Today, 2019, 319, pp.191-196. ⟨10.1016/j.cattod.2018.08.002⟩
Article dans une revue hal-01889479v1
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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-02077898v1
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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
Chinese Journal of Catalysis, 2019, ⟨10.1016/j.jcat.2019.10.017⟩
Article dans une revue hal-02360384v1
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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-02359246v1
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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
Nature Catalysis, 2019, 2 (9), pp.773-779. ⟨10.1038/s41929-019-0327-2⟩
Article dans une revue hal-02360177v1
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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-02360363v1

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-01817156v1

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
Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3238 - 3251. ⟨10.1021/acs.jctc.7b01177⟩
Article dans une revue hal-01817174v1

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
Catalysis Science & Technology, 2018, 8 (17), pp.4277-4277. ⟨10.1039/C8CY90061B⟩
Article dans une revue hal-02355354v1

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
Journal of the American Chemical Society, 2018, 140 (36), pp.11395 - 11401. ⟨10.1021/jacs.8b06603⟩
Article dans une revue hal-01889471v1

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-01817186v1

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
Catalysis Science & Technology, 2018, 8 (2), pp.562 - 572. ⟨10.1039/C7CY02089A⟩
Article dans une revue hal-01744284v1

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-01889475v1

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-01889799v1

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-01817161v1

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

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

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-02138819v1

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-01817173v1

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
Catalysis Science & Technology, 2018, 8 (17), pp.4318 - 4331. ⟨10.1039/C8CY00462E⟩
Article dans une revue hal-01889477v1

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
Catalysis Science & Technology, 2018, 8 (2), pp.611 - 621. ⟨10.1039/C7CY02208E⟩
Article dans une revue hal-01817166v1

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-01641022v1
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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
Journal of Physical Chemistry C, 2017, 121 (39), pp.21510 - 21519. ⟨10.1021/acs.jpcc.7b07340⟩
Article dans une revue hal-01641026v1
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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-01641024v1

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
Journal of Computational Chemistry, 2017, 38 (24), pp.2127-2129. ⟨10.1002/jcc.24861⟩
Article dans une revue hal-01561684v1

CO Chemisorption on Ultrathin MgO-Supported Palladium Nanoparticles

Aimeric Ouvrard , Ahmed Ghalgaoui , Carine Michel , Clemens Barth , Jijin Wang
Journal of Physical Chemistry C, 2017, 121 (10), pp.5551 - 5564. ⟨10.1021/acs.jpcc.6b10595⟩
Article dans une revue hal-01641027v1
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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
ACS Catalysis, 2016, 2016 (6), pp.4894−4906. ⟨10.1021/acscatal.6b00289⟩
Article dans une revue hal-01343876v1

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
Green Chemistry, 2016, 18 (7), pp.2014-2028. ⟨10.1039/C5GC02200B⟩
Article dans une revue hal-01343869v1

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-01641046v1

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
ACS Catalysis, 2016, 6 (12), pp.8404 - 8409. ⟨10.1021/acscatal.6b02640⟩
Article dans une revue hal-01643422v1

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
Polyhedron, 2016, 108, pp.163 - 168. ⟨10.1016/j.poly.2015.11.024⟩
Article dans une revue hal-01392927v1

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-01343872v1

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-01641051v1
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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-01343871v1

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-01644338v1

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-01643421v1

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-01230745v1

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 hal-01195609v1

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-01230738v1

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-01230739v1

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-01198978v1

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-01230740v1

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-01121422v1

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
Chemical Communications, 2014, 50 (83), pp.12403-12580. ⟨10.1039/C4CC04401K⟩
Article dans une revue hal-01230464v1

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
Organometallics, 2014, 33, pp.6369−6380. ⟨10.1021/om5006808⟩
Article dans une revue hal-01230737v1

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
Nanoscale, 2014, 6 (5), pp.2682-2692. ⟨10.1039/C3NR03686C⟩
Article dans une revue hal-01131455v1

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-00797939v1

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-01112602v1

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-01116788v1

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-01116248v1

Heterogeneous Transformation of Glycerol to Lactic Acid

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

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-01121421v1

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-01121418v1

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 hal-00697783v1

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-01112565v1

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 hal-01121423v1

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 hal-01104308v1

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-01659060v1

A high performance grid-based algorithm for computing QTAIM properties

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

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-01121420v1

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-01899081v1

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 hal-01900191v1

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
Tetrahedron: Asymmetry, 2008, 19 (18), pp.2140-2148. ⟨10.1016/j.tetasy.2008.09.003⟩
Article dans une revue hal-00352480v1

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
Tetrahedron: Asymmetry, 2008, 19 (14), pp.1660-1669. ⟨10.1016/j.tetasy.2008.07.008⟩
Article dans une revue hal-00352500v1

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
Bioorganic and Medicinal Chemistry Letters, 2008, 18 (17), pp.4779 - 4782. ⟨10.1016/j.bmcl.2008.07.100⟩
Article dans une revue hal-01900192v1

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 hal-00172453v1

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
Organometallics, 2007, 26, pp.1241-1249
Article dans une revue hal-00172456v1

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 hal-01121405v1

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-00159603v1

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
Organometallics, 2007, 26 (5), pp.1241 - 1249. ⟨10.1021/om060980h⟩
Article dans une revue hal-01900190v1

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-02150954v1

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
Chemistry - A European Journal, 2007, 13 (32), pp.9093-9106. ⟨10.1002/chem.200700104⟩
Article dans une revue hal-00942240v1

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
Journal of Organometallic Chemistry, 2006, 691 (20), pp.4281-4288. ⟨10.1016/j.jorganchem.2006.07.002⟩
Article dans une revue hal-01112584v1

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-04265128v1
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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-04265062v1

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
ISE 74th Annual meeting, Sep 2023, Lyon, France
Communication dans un congrès hal-04253391v1

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-03844468v1

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-03857040v1

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-03857062v1

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-03844469v1

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-03844467v1

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-03857052v1

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-03857029v1

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-03430533v1

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-03430526v1

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

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

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-03700562v1

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-03700785v1

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

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

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-02123695v1

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-03700856v1

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-03700806v1

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-02077889v1

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-02376998v1

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-03700821v1

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
International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada
Communication dans un congrès hal-02074839v1

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-02077759v1

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-02054639v1

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-02054638v1

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-02074845v1

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-02077878v1

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-02083061v1

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-02021510v1

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-02077754v1

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-02077760v1

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-02021773v1

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-02053073v1

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-02054635v1

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-02077877v1

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-02021768v1

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-02050206v1

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-02076154v1

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-02021763v1

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-02048972v1

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-02077755v1

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-02077764v1

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-02021509v1

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-02048971v1

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-02021506v1

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-02053072v1

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-02077756v1

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-02077763v1

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-02053071v1

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-02024604v1

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-02054945v1

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-02047203v1

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-02047202v1

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-02077767v1

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-02077768v1

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-02077765v1

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-02021756v1

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-02047287v1

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
247th ACS National Meeting, Mar 2014, Dallas, United States
Communication dans un congrès hal-02076120v1

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-02024587v1

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-02024578v1

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-02024553v1

Alcohols dehydrogenation at close-packed surface

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

Mechanistic insights for the catalytic transformation of glycerol

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

Heterogeneous Transformation of glycerol to lactic acid

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

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-02022010v1

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
Kansaku, K.; Cohen, L.G.; Birbaumer, N. Clinical Systems Neuroscience, Springer Japan, pp.359-381, 2015
Chapitre d'ouvrage hal-02358627v1

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-01230744v1
Image document

Computational Studies Across Catalysis

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