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227 documents

Articles dans une revue116 documents

  • Toyese Oyegoke, Achraf Sadier, Sara Navarro-Jaén, Alessia Ventimiglia, Nikolaos Dimitratos, et al.. Enhancing 5-hydroxymethylfurfural oxidation to 2,5-furan-dicarboxylic acid with Au-supported catalysts: Optimizing reaction parameters and unraveling degradation mechanism through DFT calculations. Catalysis Today, 2025, 445, pp.115086. ⟨10.1016/j.cattod.2024.115086⟩. ⟨hal-04728627⟩
  • Agustin Salcedo, Stefano Caputo, Sophie Loehlé, Stephan N Steinmann, Carine Michel. Molecular modeling of the diffusion of ammonia through corrosion inhibitor films on copper. Corrosion Science, 2024, 240, pp.112491. ⟨10.1016/j.corsci.2024.112491⟩. ⟨hal-04728614⟩
  • Toyese Oyegoke, Franck Dumeignil, Baba E.-Yakubu Jibril, Carine Michel, Robert Wojcieszak. Exploring catalytic oxidation pathways of furfural and 5-hydroxymethyl furfural into carboxylic acids using Au, Pt, and Pd catalysts: a comprehensive review. Catalysis Science & Technology, In press, ⟨10.1039/D4CY00821A⟩. ⟨hal-04759352⟩
  • Mohammed Bin Jassar, Carine Michel, Sara Abada, Theodorus de Bruin, Sylvain Tant, et al.. A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries. Advanced Functional Materials, 2024, 34 (30), pp.2313188. ⟨10.1002/adfm.202313188⟩. ⟨hal-04693636⟩
  • Antoine Salichon, Agustin Salcedo, Carine Michel, David Loffreda. Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption. Journal of Computational Chemistry, 2024, 45 (25), pp.2167-2179. ⟨10.1002/jcc.27393⟩. ⟨hal-04728557⟩
  • Mohammed Bin Jassar, Carine Michel, Sara Abada, Theodorus de Bruin, Sylvain Tant, et al.. Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase. Journal of Physical Chemistry C, 2024, 128 (8), pp.3269-3280. ⟨10.1021/acs.jpcc.3c08176⟩. ⟨hal-04493912⟩
  • Agustin Salcedo, Anastassia Alexandrova, David Loffreda, Carine Michel. The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling. Journal of Physical Chemistry C, 2024, 128 (9), pp.3805-3814. ⟨10.1021/acs.jpcc.4c00355⟩. ⟨hal-04728588⟩
  • Xiaojing Wu, Stephan N. Steinmann, Carine Michel. Gaussian attractive potential for carboxylate/cobalt surface interactions. The Journal of Chemical Physics, 2023, 159 (16), pp.164115. ⟨10.1063/5.0173351⟩. ⟨hal-04493907⟩
  • Daniel Hutton, Kari Cordes, Carine Michel, Florian Göltl. Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces. Journal of Chemical Information and Modeling, 2023, 63 (19), pp.6006-6013. ⟨10.1021/acs.jcim.3c00740⟩. ⟨hal-04264829⟩
  • Mohammed Bin Jassar, Carine Michel, Sara Abada, Theodorus de Bruin, Sylvain Tant, et al.. A Joint DFT-kMC Study to Model Ethylene Carbonate Decomposition Reactions : SEI Formation, Growth, and Capacity Loss During Calendar aging of Li-Metal Batteries. ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩. ⟨hal-04172957⟩
  • Muhammad Akif Ramzan, Raphaël Wischert, Stephan N. Steinmann, Carine Michel. Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments. Journal of Physical Chemistry Letters, 2023, 14 (18), pp.4241-4246. ⟨10.1021/acs.jpclett.3c00313⟩. ⟨hal-04177918⟩
  • Agustin Salcedo, Deniz Zengel, Florian Maurer, Maria Casapu, Jan‐dierk Grunwaldt, et al.. Identifying the Structure of Supported Metal Catalysts Using Vibrational Fingerprints from Ab Initio Nanoscale Models. Small, 2023, 19 (34), ⟨10.1002/smll.202300945⟩. ⟨hal-04245070⟩
  • Hang Hu, Muhammad Akif Ramzan, Raphael Wischert, François Jerôme, Carine Michel, et al.. Unraveling the Role of H 2 and NH 3 in the Amination of Isohexides over a Ru/C Catalyst. ACS Sustainable Chemistry & Engineering, 2023, 11 (22), pp.8229-8241. ⟨10.1021/acssuschemeng.2c07501⟩. ⟨hal-04264899⟩
  • Jérôme Rey, Paul Clabaut, Romain Réocreux, Stephan Steinmann, Carine Michel. Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface. Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩. ⟨hal-03758029⟩
  • Brandon Azeredo, Tayssir Ben Ghzaiel, Ning Huang, Kamila Kaźmierczak, Wenjie Shen, et al.. Co–Ru Nanoalloy Catalysts for the Acceptorless Dehydrogenation of Alcohols. ACS Applied Nano Materials, 2022, 5 (4), pp.5733-5744. ⟨10.1021/acsanm.2c00764⟩. ⟨hal-03821692⟩
  • Aleksandra Lilić, Luis Cardenas, Adel Mesbah, Erik Bonjour, Patrick Jame, et al.. Guidelines for the synthesis of molybdenum nitride: Understanding the mechanism and the control of crystallographic phase and nitrogen content. Journal of Alloys and Compounds, 2022, 924, pp.166576. ⟨10.1016/j.jallcom.2022.166576⟩. ⟨hal-03821941⟩
  • Paul Clabaut, Matthieu Beisert, Carine Michel, Stephan N. Steinmann. Beyond single-crystal surfaces: The GAL21 water/metal force field. The Journal of Chemical Physics, 2022, 157 (19), pp.194705. ⟨10.1063/5.0130368⟩. ⟨hal-04177926⟩
  • Stephan Steinmann, Carine Michel. How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?. ACS Catalysis, 2022, 12 (11), pp.6294-6301. ⟨10.1021/acscatal.2c00594⟩. ⟨hal-03758025⟩
  • Tao Wang, Jin Sha, Maarten Sabbe, Philippe Sautet, Marc Pera-Titus, et al.. Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls. Nature Communications, 2021, 12 (1), ⟨10.1038/s41467-021-25214-1⟩. ⟨hal-03374334⟩
  • Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan N. Steinmann, et al.. Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces. Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩. ⟨hal-03424499⟩
  • Carles Martí, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, et al.. DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces. Journal of Chemical Information and Modeling, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩. ⟨hal-03377107⟩
  • Y Meftah, Y Boumedjane, Paul Fleurat-Lessard, F Delbecq, Carine Michel. ENANTIOSELECTIVE REDUCTION OF PROCHIRAL KETONES PROMOTED BY AMINO AMIDE RUTHENIUM COMPLEXES: A DFT STUDY. Journal of Organometallic Chemistry, 2021, ⟨10.1016/j.jorganchem.2021.121765⟩. ⟨hal-03374397⟩
  • Marine Ciantar, Thuat T Trinh, Carine Michel, Philippe Sautet, Caroline Mellot-Draznieks, et al.. Impact of Organic Templates on the Selective Formation of Zeolite Oligomers. Angewandte Chemie International Edition, 2021, 60 (13), pp.7111-7116. ⟨10.1002/anie.202014027⟩. ⟨hal-03261143⟩
  • Sarah Blanck, Carles Martì, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. (Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state. The Journal of Chemical Physics, 2021, 154 (8), pp.084701. ⟨10.1063/5.0038412⟩. ⟨hal-03254858⟩
  • Christian O Blanco, Joshua Sims, Daniel L Nascimento, Alexandre y Goudreault, Stephan N. Steinmann, et al.. The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations. ACS Catalysis, 2021, 11 (2), pp.893-899. ⟨10.1021/acscatal.0c04279⟩. ⟨hal-03254845⟩
  • Kamila Kaźmierczak, Aliyu Salisu, M. Besson, Catherine Pinel, Carine Michel, et al.. Activity of heterogeneous supported Cu and Ru catalysts in acceptor-less alcohol dehydrogenation. Catalysis Communications, 2021, 148 (3), pp.106179. ⟨10.1016/j.catcom.2020.106179⟩. ⟨hal-02995762⟩
  • Kamila Kaźmierczak, Paul Clabaut, Ruben Staub, N. Perret, Stephan N. Steinmann, et al.. Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation. Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩. ⟨hal-03271982⟩
  • Kamila Kaźmierczak, Deliang Yi, Arnaud Jaud, Pier-Francesco Fazzini, Marta Estrader, et al.. Influence of Capping Ligands on the Catalytic Performances of Cobalt Nanoparticles Prepared with the Organometallic Route. Journal of Physical Chemistry C, 2021, 125 (14), pp.7711-7720. ⟨10.1021/acs.jpcc.1c01388⟩. ⟨hal-03234465⟩
  • Adrian Hühn, Dorothea Wisser, Manuel Corral Valero, Teddy Roy, Mickaël Rivallan, et al.. Structural Characterization of Phosphate Species Adsorbed on γ-Alumina by Combining DNP Surface Enhanced NMR Spectroscopy and DFT Calculations. ACS Catalysis, 2021, 11 (17), pp.11278-11292. ⟨10.1021/acscatal.1c02135⟩. ⟨hal-03374313⟩
  • H. Hu, A. Ramzan, R. Wischert, F. Jerôme, Carine Michel, et al.. Pivotal role of H2 in the isomerisation of isosorbide over a Ru/C catalyst. Catalysis Science & Technology, 2021, 11 (24), pp.7973-7981. ⟨10.1039/D1CY01709H⟩. ⟨hal-03428751⟩
  • Paul Clabaut, Benjamin Schweitzer, Andreas W. Götz, Carine Michel, Stephan N. Steinmann. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩. ⟨hal-02998070⟩
  • Charles Guérin, Zhan Zhang, Ludivine Jean-Gérard, Stephan N. Steinmann, Carine Michel, et al.. Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−. Molecules, 2020, 25 (19), pp.4555. ⟨10.3390/molecules25194555⟩. ⟨hal-03372936⟩
  • Christopher Panaritis, Yasmine M Hajar, Laureline Treps, Carine Michel, Elena A Baranova, et al.. Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation. Journal of Physical Chemistry Letters, 2020, 11 (17), pp.6976-6981. ⟨10.1021/acs.jpclett.0c01485⟩. ⟨hal-02989601⟩
  • Olga Sneka-Płatek, Kamila Kaźmierczak, Marcin Jędrzejczyk, Philippe Sautet, Nicolas Keller, et al.. Understanding the influence of the composition of the Ag- Pd catalysts on the selective formic acid decomposition and subsequent levulinic acid hydrogenation. International Journal of Hydrogen Energy, 2020, 45 (35), pp.17339-17353. ⟨10.1016/j.ijhydene.2020.04.180⟩. ⟨hal-02995800⟩
  • Christopher Panaritis, Carine Michel, Martin Couillard, Elena Baranova, Stephan N. Steinmann. Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru. Electrochimica Acta, 2020, 350, pp.136405. ⟨10.1016/j.electacta.2020.136405⟩. ⟨hal-02917734⟩
  • Kamila Kaźmierczak, Raj-Kumar Ramamoorthy, A. Moisset, G. Viau, A. Viola, et al.. Importance of the decoration in shaped cobalt nanoparticles in the acceptor-less secondary alcohol dehydrogenation. Catalysis Science & Technology, 2020, 10 (15), pp.4923-4937. ⟨10.1039/d0cy00390e⟩. ⟨hal-02925855⟩
  • Paul Clabaut, Paul Fleurat-Lessard, Carine Michel, Stephan N. Steinmann. Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces. Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩. ⟨hal-03424265⟩
  • Sarah Blanck, Sophie Loehle, Stephan N. Steinmann, Carine Michel. Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study. Tribology International, 2020, 145, pp.106140. ⟨10.1016/j.triboint.2019.106140⟩. ⟨hal-02917727⟩
  • E. Blanco, Q. Gu, J. Couble, L. Martin, T. Onfroy, et al.. Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach. Journal of Physical Chemistry C, 2020, 124 (3), pp.2013-2023. ⟨10.1021/acs.jpcc.9b10472⟩. ⟨hal-02472130⟩
  • Alexandre y Goudreault, Daniel M Walden, Daniel L Nascimento, Adrian G Botti, Stephan N. Steinmann, et al.. Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media. ACS Catalysis, 2020, 10 (6), pp.3838-3843. ⟨10.1021/acscatal.9b05163⟩. ⟨hal-02917707⟩
  • K. Kazmierczak, C. Pinel, S. Loridant, M. Besson, Carine Michel, et al.. Supported Cobalt Catalysts for Acceptorless Alcohol Dehydrogenation. ChemPlusChem, 2020, 85 (6), pp.1315-1324. ⟨10.1002/cplu.202000359⟩. ⟨hal-02903128⟩
  • Antton Curutchet, Pauline Colinet, Carine Michel, Stephan N. Steinmann, Tangui Le Bahers. Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization. Physical Chemistry Chemical Physics, 2020, 22 (13), pp.7031-7038. ⟨10.1039/D0CP00281J⟩. ⟨hal-02519600⟩
  • Q. Gu, W.-H. Fang, R. Wischert, W-J Zhou, Carine Michel, et al.. AuCu/CeO2 bimetallic catalysts for the selective oxidation of fatty alcohol ethoxylates to alkyl ether carboxylic acids. Chinese Journal of Catalysis, 2019, ⟨10.1016/j.jcat.2019.10.017⟩. ⟨hal-02360384⟩
  • Romain Réocreux, Carine Michel, Paul Fleurat-Lessard, Philippe Sautet, Stephan N. Steinmann. Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface. Journal of Physical Chemistry C, 2019, 123 (47), pp.28828-28835. ⟨10.1021/acs.jpcc.9b09863⟩. ⟨hal-02359361⟩
  • Tao Wang, Javier Ibanez, Kang Wang, Lin Fang, Maarten Sabbe, et al.. Rational design of selective metal catalysts for alcohol amination with ammonia. Nature Catalysis, 2019, 2 (9), pp.773-779. ⟨10.1038/s41929-019-0327-2⟩. ⟨hal-02360177⟩
  • Qingyi Gu, Philippe Sautet, Carine Michel. Correction to “Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water”. ACS Catalysis, 2019, 9 (7), pp.6541-6542. ⟨10.1021/acscatal.9b02367⟩. ⟨hal-02360363⟩
  • F. Matei-Rutkovska, M. Huchede, Qingyi Gu, G. Gauthier, V. Belliere-Baca, et al.. New process for producing butane-2,3-dione by oxidative dehydrogenation of 3-hydroxybutanone. Reaction Chemistry & Engineering, 2019, 4 (5), pp.932-938. ⟨10.1039/C9RE00045C⟩. ⟨hal-02123691⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel. Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt(111) interface. Physical Chemistry Chemical Physics, 2019, 21 (10), pp.5368-5377. ⟨10.1039/C8CP06331A⟩. ⟨hal-02077898⟩
  • Yasmine M Hajar, Laureline Treps, Carine Michel, Elena Baranova, Stephan N. Steinmann. Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide. Catalysis Science & Technology, 2019, 9 (21), pp.5915-5926. ⟨10.1039/C9CY01421G⟩. ⟨hal-02359246⟩
  • Indira Thapa, Spyridon Ntais, Roxanne Clément, Elena Baranova, Qingyi Gu, et al.. C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water. Catalysis Today, 2019, 319, pp.191-196. ⟨10.1016/j.cattod.2018.08.002⟩. ⟨hal-01889479⟩
  • Qingyi Gu, Philippe Sautet, Carine Michel. Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water. ACS Catalysis, 2018, 8 (12), pp.11716-11721. ⟨10.1021/acscatal.8b03494⟩. ⟨hal-02138819⟩
  • Pierre-Adrien Payard, Qingyi Gu, Wenping Guo, Qianran Wang, Matthieu Corbet, et al.. Direct Amination of Alcohols Catalyzed by Aluminum Triflate: An Experimental and Computational Study. Chemistry - A European Journal, 2018, 24 (53), pp.14146 - 14153. ⟨10.1002/chem.201801492⟩. ⟨hal-01889480⟩
  • Ka Wing Chan, Erwin Lam, Vincenza D’anna, Florian Allouche, Carine Michel, et al.. C–H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)–Oxo Complex. Journal of the American Chemical Society, 2018, 140 (36), pp.11395 - 11401. ⟨10.1021/jacs.8b06603⟩. ⟨hal-01889471⟩
  • Jeffrey Sims, Cherif Aghiles Ould Hamou, Romain Reocreux, Carine Michel, Javier Giorgi. Adsorption and Decomposition of Formic Acid on Cobalt(0001). Journal of Physical Chemistry C, 2018, 122 (35), pp.20279 - 20288. ⟨10.1021/acs.jpcc.8b04751⟩. ⟨hal-01889475⟩
  • Stephan N. Steinmann, Rodrigo Ferreira de Morais, Andreas W. Götz, Paul Fleurat-Lessard, Marcella Iannuzzi, et al.. Force Field for Water over Pt(111): Development, Assessment, and Comparison. Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3238 - 3251. ⟨10.1021/acs.jctc.7b01177⟩. ⟨hal-01817174⟩
  • Romain Réocreux, Carine Michel. Rational design of heterogeneous catalysts for biomass conversion – Inputs from computational chemistry. Current opinion in green and sustainable chemistry, 2018, 10 (2), pp.51 - 59. ⟨10.1016/j.cogsc.2018.02.004⟩. ⟨hal-01817173⟩
  • Anis Gannouni, Carine Michel, Françoise Delbecq, Mongia Said Zina, Philippe Sautet. DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd( ii )/Al-MCM-41. Physical Chemistry Chemical Physics, 2018, 20, pp.25377-25386. ⟨10.1039/C8CP04178D⟩. ⟨hal-01889799⟩
  • Romain Réocreux, Tao Jiang,, Marcella Iannuzzi, Carine Michel, Philippe Sautet. Structuration and Dynamics of Interfacial Liquid Water at Hydrated gamma-Alumina Determined by Ab Initio Molecular Simulations: Implications for Nanoparticle Stability. ACS Applied Nano Materials, 2018, 1, pp.191-199. ⟨10.1021/acsanm.7b00100⟩. ⟨hal-01817161⟩
  • Nicolas Keller, Carine Michel, Agnieszka M. Ruppert, Philippe Sautet, Magdalena Brzezińska, et al.. Front cover - Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source.. Catalysis Science & Technology, 2018, 8 (17), pp.4277-4277. ⟨10.1039/C8CY90061B⟩. ⟨hal-02355354⟩
  • Alexandre Dumon, Tao Wang, Javier Ibanez, Ajay Singh Tomer, Zhen Yan, et al.. Direct n-octanol amination by ammonia on supported Ni and Pd catalysts: activity is enhanced by “spectator” ammonia adsorbates. Catalysis Science & Technology, 2018, 8 (2), pp.611 - 621. ⟨10.1039/C7CY02208E⟩. ⟨hal-01817166⟩
  • Agnieszka Ruppert, Marcin Jędrzejczyk, Natalia Potrzebowska, Kamila Kaźmierczak, Magdalena Brzezińska, et al.. Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source. Catalysis Science & Technology, 2018, 8 (17), pp.4318 - 4331. ⟨10.1039/C8CY00462E⟩. ⟨hal-01889477⟩
  • Evans Monyoncho, Stephan N. Steinmann, Philippe Sautet, Elena Baranova, Carine Michel. Computational screening for selective catalysts: Cleaving the C-C bond during ethanol electro-oxidation reaction. Electrochimica Acta, 2018, 274, pp.274 - 278. ⟨10.1016/j.electacta.2018.04.102⟩. ⟨hal-01817186⟩
  • Tao Wang, Zhen Yan, Carine Michel, Marc Pera-Titus, Philippe Sautet. Trends and Control in the Nitridation of Transition-Metal Surfaces. ACS Catalysis, 2018, 8 (1), pp.63-68. ⟨10.1021/acscatal.7b02096⟩. ⟨hal-01817156⟩
  • Arnaud Viola, Jennifer Péron, Kamila Kazmierczak, Marion Giraud, Carine Michel, et al.. Unsupported shaped cobalt nanoparticles as efficient and recyclable catalysts for the solvent-free acceptorless dehydrogenation of alcohols. Catalysis Science & Technology, 2018, 8 (2), pp.562 - 572. ⟨10.1039/C7CY02089A⟩. ⟨hal-01744284⟩
  • Geun Ho Gu, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann, Philippe Sautet, et al.. Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111). Journal of Physical Chemistry C, 2017, 121 (39), pp.21510 - 21519. ⟨10.1021/acs.jpcc.7b07340⟩. ⟨hal-01641026⟩
  • Stephan N. Steinmann, Paul Fleurat-Lessard, Andreas W. Götz, Carine Michel, Rodrigo Ferreira de Morais, et al.. Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”. Journal of Computational Chemistry, 2017, 38 (24), pp.2127-2129. ⟨10.1002/jcc.24861⟩. ⟨hal-01561684⟩
  • Cherif Ould Hamou, Romain Réocreux, Philippe Sautet, Carine Michel, Javier B. Giorgi. Adsorption and Decomposition of a Lignin β-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations. Journal of Physical Chemistry C, 2017, 121 (18), pp.9889 - 9900. ⟨10.1021/acs.jpcc.7b01099⟩. ⟨hal-01641022⟩
  • Aimeric Ouvrard, Ahmed Ghalgaoui, Carine Michel, Clemens Barth, Jijin Wang, et al.. CO Chemisorption on Ultrathin MgO-Supported Palladium Nanoparticles. Journal of Physical Chemistry C, 2017, 121 (10), pp.5551 - 5564. ⟨10.1021/acs.jpcc.6b10595⟩. ⟨hal-01641027⟩
  • Pei Wang, Stephan N. Steinmann, Gang Fu, Carine Michel, Philippe Sautet. Key role of anionic doping for H2 production from formic acid on Pd(111). ACS Catalysis, 2017, 7 (3), pp.1955--1959. ⟨10.1021/acscatal.6b03544⟩. ⟨hal-01641024⟩
  • Florian Göltl, Carine Michel, Prokopis C. Andrikopoulos, Alyssa M. Love, Jürgen Hafner, et al.. Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites. ACS Catalysis, 2016, 6 (12), pp.8404 - 8409. ⟨10.1021/acscatal.6b02640⟩. ⟨hal-01643422⟩
  • Romain Réocreux, Cherif A. Ould Hamou, Carine Michel, Javier B. Giorgi, Philippe Sautet. Decomposition Mechanism of Anisole on Pt(111): Combining Single-Crystal Experiments and First-Principles Calculations. ACS Catalysis, 2016, 6 (12), pp.8166 - 8178. ⟨10.1021/acscatal.6b02253⟩. ⟨hal-01643421⟩
  • Romain Reocreux, Minh Huynh, Carine Michel, Philippe Sautet. Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors. Journal of Physical Chemistry Letters, 2016, 7 (11), pp.2074-2079. ⟨10.1021/acs.jpclett.6b00612⟩. ⟨hal-01343871⟩
  • Evans A. Monyoncho, Stephan N. Steinmann, Carine Michel, Elena A. Baranova, Tom K. Woo, et al.. 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?. ACS Catalysis, 2016, 2016 (6), pp.4894−4906. ⟨10.1021/acscatal.6b00289⟩. ⟨hal-01343876⟩
  • Stephan N. Steinmann, Carine Michel, Renate Schwiedernoch, Mengjia Wu, Philippe Sautet. Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts. Journal of Catalysis, 2016, 343, pp.240-247. ⟨10.1016/j.jcat.2016.01.008⟩. ⟨hal-01343872⟩
  • Stephan N. Steinmann, Philippe Sautet, Carine Michel. Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models. Physical Chemistry Chemical Physics, 2016, 18 (46), pp.31850 - 31861. ⟨10.1039/c6cp04094b⟩. ⟨hal-01641051⟩
  • Maykon A. Lemes, Amélie Pialat, Stephan N. Steinmann, Ilia Korobkov, Carine Michel, et al.. Study of a novel hepta-coordinated FeIII bimetallic complex with an unusual 1,2,4,5-tetrazine-ring opening. Polyhedron, 2016, 108, pp.163 - 168. ⟨10.1016/j.poly.2015.11.024⟩. ⟨hal-01392927⟩
  • Jérémie Zaffran, Carine Michel, Françoise Delbecq, Philippe Sautet. Towards more accurate prediction of activation energies for polyalcohol dehydrogenation on transition metal catalysts in water. Catalysis Science & Technology, 2016, 6 (17), pp.6615 - 6624. ⟨10.1039/c6cy00865h⟩. ⟨hal-01641046⟩
  • Agnieszka M. Ruppert, Marcin Jędrzejczyk, Olga Sneka-Płatek, Nicolas Keller, Alexandre S. Dumon, et al.. Ru catalysts for levulinic acid hydrogenation with formic acid as a hydrogen source. Green Chemistry, 2016, 18 (7), pp.2014-2028. ⟨10.1039/C5GC02200B⟩. ⟨hal-01343869⟩
  • Stephan N. Steinmann, Carine Michel. Calculs et chimie verte Vers de meilleures simulations pour de meilleurs catalyseurs. L'Actualité Chimique, 2016, 413, pp.35-40. ⟨hal-01644338⟩
  • Stephan Steinmann, Carine Michel, Renate Schwiedernoch, Jean-Sébastien Filhol, Philippe Sautet. Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key. ChemPhysChem, 2015, pp.2307-2311. ⟨10.1002/cphc.201500187⟩. ⟨hal-01195609⟩
  • Jérémie Zaffran, Carine Michel, Françoise Delbecq, Philippe Sautet. Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals. Journal of Physical Chemistry C, 2015, 119 (23), pp.12988-12998. ⟨10.1021/acs.jpcc.5b01703⟩. ⟨hal-01230739⟩
  • Prokopis C. Andrikopoulos, Carine Michel, Sandra Chouzier, Philippe Sautet. In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage. ACS Catalysis, 2015, 5 (4), pp.2490-2499. ⟨10.1021/cs500996k⟩. ⟨hal-01230738⟩
  • P. Gallezot, Carine Michel. Why Is Ruthenium an Efficient Catalyst for the Aqueous-Phase Hydrogenation of Biosourced Carbonyl Compounds?. ACS Catalysis, 2015, 5 (7), pp.4130-4132. ⟨10.1021/acscatal.5b00707⟩. ⟨hal-01198978⟩
  • Sarah Gautier, Stephan N. Steinmann, Carine Michel, Paul Fleurat-Lessard, Philippe Sautet. Molecular adsorption at Pt(111). How accurate are DFT functionals?. Physical Chemistry Chemical Physics, 2015, 17 (43), pp.28921-28930. ⟨10.1039/C5CP04534G⟩. ⟨hal-01230745⟩
  • Stephan N. Steinmann, Carine Michel, Renate Schwiedernoch, Philippe Sautet. Impact of Electrode Potential and Solvent on the Electroreduction of CO2: A Comparison of Theoretical Approaches. Physical Chemistry Chemical Physics, 2015, 17 (21), pp.13949-13963. ⟨10.1039/C5CP00946D⟩. ⟨hal-01230740⟩
  • Wenping Guo, Carine Michel, Renate Schwiedernoch, Raphael Wischert, Xin Xu, et al.. Formation of Acrylates from Ethylene and CO2 on Ni Complexes: A Mechanistic Viewpoint from a Hybrid DFT Approach. Organometallics, 2014, 33, pp.6369−6380. ⟨10.1021/om5006808⟩. ⟨hal-01230737⟩
  • Carine Michel, Jérémie Zaffran, Agnieszka M. Ruppert, Joanna Matras-Michalska, Marcin Jędrzejczyk, et al.. Role of water on metal catalyst performance for ketone hydrogenation. A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone. Chemical Communications, 2014, 50 (83), pp.12403-12580. ⟨10.1039/C4CC04401K⟩. ⟨hal-01230464⟩
  • Jérémie Zaffran, Carine Michel, Florian Auneau, Françoise Delbecq, Philippe Sautet. Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity. ACS Catalysis, 2014, 4 (2), pp.464-468. ⟨10.1021/cs4010503⟩. ⟨hal-01121422⟩
  • Kahina Aït Atmane, Carine Michel, Jean-Yves Piquemal, Philippe Sautet, Patricia Beaunier, et al.. Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory… and back. Nanoscale, 2014, 6 (5), pp.2682-2692. ⟨10.1039/C3NR03686C⟩. ⟨hal-01131455⟩
  • David Loffreda, Carine Michel, Francoise Delbecq, Philippe Sautet. Tuning catalytic reactivity on metal surfaces: Insights from DFT. Journal of Catalysis, 2013, 308, pp.374-385. ⟨10.1016/j.jcat.2013.08.011⟩. ⟨hal-01116788⟩
  • Rosa E. Bulo, Carine Michel, Paul Fleurat-Lessard, Philippe Sautet. Multiscale Modeling of Chemistry in Water: Are We There Yet?. Journal of Chemical Theory and Computation, 2013, 9 (12), pp.5567-5577. ⟨10.1021/ct4005596⟩. ⟨hal-01112602⟩
  • S. Chibani, Carine Michel, F. Delbecq, C. Pinel, M. Besson. On the key role of hydroxyl groups in platinum-catalysed alcohol oxidation in aqueous medium. Catalysis Science & Technology, 2013, 3, pp.339-350. ⟨10.1039/c2cy20363d⟩. ⟨hal-00797939⟩
  • Carine Michel, Florian Göltl, Philippe Sautet. Early stages of water/hydroxyl phase generation at transition metal surfaces – synergetic adsorption and O–H bond dissociation assistance. Physical Chemistry Chemical Physics, 2012, 14 (44), pp.15286-15290. ⟨10.1039/C2CP43014B⟩. ⟨hal-01121421⟩
  • Paul Fleurat-Lessard, Carine Michel, Rosa E. Bulo. Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2012, 137 (7), pp.2581-2589. ⟨10.1063/1.4739743⟩. ⟨hal-01116248⟩
  • F. Auneau, L. S. Arani, M. Besson, L. Djakovitch, Carine Michel, et al.. Heterogeneous Transformation of Glycerol to Lactic Acid. Topics in Catalysis, 2012, 55, pp.474-479. ⟨10.1007/s11244-012-9823-1⟩. ⟨hal-00741022⟩
  • Paola Belanzoni, Carine Michel, Evert Jan Baerends. Cu(bipy)2+/TEMPO-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism?. Inorganic Chemistry, 2011, 50 (23), pp.11896-11904. ⟨10.1021/ic200725k⟩. ⟨hal-01112565⟩
  • Carine Michel, Florian Auneau, Françoise Delbecq, Philippe Sautet. C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors. ACS Catalysis, 2011, 1 (10), pp.1430-1440. ⟨10.1021/cs200370g⟩. ⟨hal-01121418⟩
  • Elise Dumont, Carine Michel, Philippe Sautet. Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation. ChemPhysChem, 2011, 12 (14), pp.2596-2603. ⟨10.1002/cphc.201100336⟩. ⟨hal-01121423⟩
  • F. Auneau, Carine Michel, F. Delbecq, C. Pinel, P. Sautet. Unravelling the Mechanism of Glycerol Hydrogenolysis over Rhodium Catalyst through Combined Experimental-Theoretical Investigations. Chemistry - A European Journal, 2011, 17, pp.14288-14299. ⟨10.1002/chem.201101318⟩. ⟨hal-00697783⟩
  • Rosa E. Bulo, Hans van Schoot, Daniel Rohr, Carine Michel. Bias-exchange metadynamics applied to the study of chemical reactivity. International Journal of Quantum Chemistry Symposium, 2010, 110 (12), pp.2299-2307. ⟨10.1002/qua.22554⟩. ⟨hal-01104308⟩
  • Carine Michel, Paola Belanzoni, Patrick Gamez, Jan Reedijk, Evert Jan Baerends. 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. Inorganic Chemistry, 2009, 48 (24), pp.11909 - 11920. ⟨10.1021/ic902155m⟩. ⟨hal-01899081⟩
  • Carine Michel, Alessandro Laio, Anne Milet. Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate. Journal of Chemical Theory and Computation, 2009, 5 (9), pp.2193 - 2196. ⟨10.1021/ct900177h⟩. ⟨hal-01659060⟩
  • Juan Rodríguez, Richard F.W. Bader, Paul Ayers, Carine Michel, Andreas Götz, et al.. A high performance grid-based algorithm for computing QTAIM properties. Chemical Physics Letters, 2009, 472 (1-3), pp.149-152. ⟨10.1016/j.cplett.2009.02.081⟩. ⟨hal-03461536⟩
  • Carine Michel, Evert Jan Baerends. 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. Inorganic Chemistry, 2009, 48 (8), pp.3628-3638. ⟨10.1021/ic802095m⟩. ⟨hal-01121420⟩
  • Sebastian Stecko, Konrad Pasniczek, Carine Michel, Anne Milet, Serge Perez, et al.. A DFT study of 1,3-dipolar cycloaddition of cyclic nitrones to unsaturated lactones. Part II. Tetrahedron: Asymmetry, 2008, 19 (18), pp.2140-2148. ⟨10.1016/j.tetasy.2008.09.003⟩. ⟨hal-00352480⟩
  • Walid Zeghida, Julien Debray, Carine Michel, Anne Milet, Pascal Dumy, et al.. Synthesis of N-acridinyl-N′-alkylguanidines: Dramatic influence of amine to guanidine replacement on the physicochemical properties. Bioorganic and Medicinal Chemistry Letters, 2008, 18 (17), pp.4779 - 4782. ⟨10.1016/j.bmcl.2008.07.100⟩. ⟨hal-01900192⟩
  • Sebastian Stecko, Konrad Pasniczek, Carine Michel, Anne Milet, Serge Perez, et al.. 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. Tetrahedron: Asymmetry, 2008, 19 (14), pp.1660-1669. ⟨10.1016/j.tetasy.2008.07.008⟩. ⟨hal-00352500⟩
  • Carine Michel, Anne Milet. Free energy calculation of the effects of the fluorinated phosphorus ligands on the C–H and C–C reductive elimination from Pt(IV). Journal of Molecular Structure: THEOCHEM, 2008, 852 (1-3), pp.54 - 61. ⟨10.1016/j.theochem.2007.12.012⟩. ⟨hal-01900191⟩
  • Thomas Godet, Carine Vaxelaire, Carine Michel, Anne Milet, Philippe Belmont. Silver versus Gold Catalysis in Tandem Reactions of Carbonyl Functions onto Alkynes: A Versatile Access to Furoquinoline and Pyranoquinoline Cores. Chemistry - A European Journal, 2007, 13 (19), pp.5632-5641. ⟨10.1002/chem.200700202⟩. ⟨hal-01121405⟩
  • Carine Michel, Alessandro Laio, Fawzi Mohamed, Matthias Krack, Michele Parrinello, et al.. 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. Organometallics, 2007, 26 (5), pp.1241 - 1249. ⟨10.1021/om060980h⟩. ⟨hal-01900190⟩
  • Carine Michel, Laure Pisella, Claude Prablanc, Gilles Rode, Yves Rossetti. Enhancing Visuomotor Adaptation by Reducing Error Signals: Single-step (Aware) versus Multiple-step (Unaware) Exposure to Wedge Prisms. Journal of Cognitive Neuroscience, 2007, 19 (2), pp.341-350. ⟨10.1162/jocn.2007.19.2.341⟩. ⟨hal-02150954⟩
  • Carine Michel, T. Godet, M.-L. Dheu-Andries, P. Belmont, A. Milet. Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution. Journal of Molecular Structure: THEOCHEM, 2007, 811, pp.175-182. ⟨hal-00159603⟩
  • Carine Michel, Alessandro Laio, Mohamed Fawzi, Matthias Krack, Michele Parrinello, et al.. 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. Organometallics, 2007, 26, pp.1241-1249. ⟨hal-00172456⟩
  • Carine Michel, Thomas Godet, Marie-Louise Dheu Andries, Philippe Belmont, Anne Milet. Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution. Journal of Molecular Structure: THEOCHEM, 2007, 811, pp.175-182. ⟨10.1016/j.theochem.2007.03.009⟩. ⟨hal-00172453⟩
  • Katalin Selmeczi, Carine Michel, Anne Milet, Isabelle Gautier-Luneau, Christian Philouze, et al.. Structural, Kinetic and Theoretical Studies on modeling Zn-containing phosphodiesterase Active Center: medium-dependent Reaction Mechanisms. Chemistry - A European Journal, 2007, 13 (32), pp.9093-9106. ⟨10.1002/chem.200700104⟩. ⟨hal-00942240⟩
  • Theodorus J.M. de Bruin, Carine Michel, Karoly Vekey, Andrew E. Greene, Yves Gimbert, et al.. First C–C bond formation in the Pauson–Khand reaction: Influence of carbon–carbon triple bond polarization on regiochemistry. Journal of Organometallic Chemistry, 2006, 691 (20), pp.4281-4288. ⟨10.1016/j.jorganchem.2006.07.002⟩. ⟨hal-01112584⟩

Communications dans un congrès79 documents

  • Carine Michel. Modeling reactions at the solid/liquid interface. Advances in catalytic reactivity simulations under operando conditions, CECAM, Oct 2024, Varigotti, Italy. ⟨hal-04728672⟩
  • Carine Michel. How to gain atomistic insights on adsorption at the water/solid interface?. 1st CNRS-NTU Chemistry Workshop, CNRS, Sep 2024, Grenoble, France. ⟨hal-04728689⟩
  • Agustin Salcedo, David Loffreda, Carine Michel. Ab initio thermodynamic study of the oxidative dispersion of Pt nanoparticles on ceria. 18th International Congress on Catalysis, Jul 2024, Lyon, France. ⟨hal-04728711⟩
  • Carine Michel. Mechanistic investigations at the solid/water interface. THEMOSIA - RCTF 2024, Jun 2024, Rouen, France. ⟨hal-04728719⟩
  • Carine Michel. Modelling a Realistic Surface State of Metallic Supported Catalysts Working in Aqueous Phase Environment. Electronic Structure Principles and Applications, Jun 2024, Tarragona, Catalonia, Spain. ⟨hal-04728682⟩
  • Carine Michel. Key role of surfactants to control the shape and the catalytic properties of metallic nanoparticles. ACS Spring 2024, American Chemical Society, Mar 2024, New Orleans, Louisiana & Hybrid, United States. ⟨hal-04728654⟩
  • Carine Michel. Determining in silico the (active) surface species on Ru supported catalysts in water. ACS Spring 2024, American Chemical Society, Mar 2024, New Orleans, Louisiana & Hybrid, United States. ⟨hal-04728652⟩
  • Carine Michel, Fabio Loprete, Patricia Benito, Ivan Rivalta, Stephan N. Steinmann. Mechanistic Study of Selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT. ACS Spring 2024, American Chemical Society, Mar 2024, New Orleans, Louisiana & Hybrid, United States. ⟨hal-04728663⟩
  • Fabio Loprete, Patricia Benito, Ivan Rivalta, Stephan N. Steinmann, Carine Michel. Mechanistic Study of selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT. 74th Annual Meeting of the International Society of Electrochemistry, INternational Society of Electrochemistry, Sep 2023, Lyon, France. ⟨hal-04265062⟩
  • Mohammed Bin Jassar, Carine Michel, Sara Abada, Theodorus de Bruin, Sylvain Tant, et al.. A Joint DFT-KMC Study to Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss During Calendar Aging of Li Batteries. ISE 74th Annual meeting, Sep 2023, Lyon, France. ⟨hal-04253391⟩
  • Carine Michel. How to gain atomistic insights on adsorption at the water/solid interface?. Journées Scientifiques du Réseau de Chimie Théorique du Grand Est 2023, Pôle Est du Réseau de Chimie Théorique Français, May 2023, Reims (51), France. ⟨hal-04265128⟩
  • Carine Michel. Mechanistic investigations at the alumina/water interface. SCS Fall Meeting 2022, Swiss Chemical Society, Sep 2022, Zurich, Switzerland. ⟨hal-03857052⟩
  • Toyese Oyegoke, Baba El-Yakubu Jibril, Carine Michel. Engineering of Metals' Selectivity for HMF Oxidation over Degradation routes in FDCA Production. The 2022 Green Chemistry Young Researchers Summer Workshop, Université de Lyon, Jul 2022, LYON, France. ⟨hal-04839809⟩
  • Paul Clabaut, Jérôme Rey, Stephan N. Steinmann, Carine Michel. How to gain atomistic insights on adsorption at the water/solid interface?. 12th Triennal Congress of the World Association of Theoretical and Computationnal Chemists, Jul 2022, Vancouvers, Canada. ⟨hal-03857062⟩
  • Toyese Oyegoke, Baba El-Yakubu Jibril, Carine Michel. Theoretical insight into the selectivity of gold, palladium and platinum for HMF oxidation over degradation in FCDA production. International Conference on Engineering for Waste and Biomass Valorisation (WasteEng2022), Jun 2022, Copenaghen, Denmark. ⟨hal-04839409⟩
  • Toyese Oyegoke, Baba El-Yakubu Jibril, Carine Michel. Application of Periodic DFT Calculation to Catalysis: "Unravelling the Degradation Pathway Facilitating during HMF Oxidation to FDCA over Selected Metals". Interdisciplinary Workshop on the Theoretical Study of Periodic Systems, CECAM, Jun 2022, LYON (ENS), France. ⟨hal-04839955⟩
  • Jérôme Rey, Paul Clabaut, Romain Réocreux, Etienne Girel, Carine Michel. Mechanistic investigations at the alumina/water interfαace. 27th North American Catalysis Society Meeting, May 2022, New-York, United States. ⟨hal-03857029⟩
  • Carine Michel. Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface. International Symposium in Green Chemistry 2022, May 2022, La Rochelle, France. ⟨hal-03857040⟩
  • Stephan N. Steinmann, Carine Michel. From DFT to force fields for metal/water and oxide/organics interfaces via Gaussian attractive potentials. ACS Spring Meeting, Mar 2022, San Diego, United States. ⟨hal-03844468⟩
  • Stephan N. Steinmann, Carine Michel. DockOnSurf: A python code for the high-throughput screening of flexible molecules adsorbed on surfaces. ACS Spring Meeting, Mar 2022, San Diego, United States. ⟨hal-03844469⟩
  • Stephan N. Steinmann, Carine Michel. Solvation free energies and adsorption energies at the metal/water interface from hybrid QM-MM simulations. ACS Spring Meeting, Mar 2022, San Diego, United States. ⟨hal-03844467⟩
  • Carine Michel. Modeling Reactivity At The Solid/Liquid Interface: Are We There Yet?. Rencontres de Chimie Physique, DCP, Sep 2021, Sètes, France. ⟨hal-03430526⟩
  • Toyese Oyegoke, Kamila Maria Kazmierczak, Stephan N. Steinmann, Baba El-Yakubu Jibril, Carine Michel. Engineering the Performance of Cobalt in the Dehydrogenation of Isopropanol into Acetone via the Use of Multiscale Approach. 2021 PhD and Masters Day Conference, Laboratoire de Chimie Young Researcher Forum - ENS de Lyon, Jun 2021, LYON (ENS), France. ⟨hal-04840015⟩
  • Romain Réocreux, Etienne Girel, A. Tuel, Alexandra Chaumonnot, Amandine Cabiac, et al.. Locating the weak spots of alumina in water combiningmetadynamics simulations and shaped-controlled synthesis. 261th ACS National Meeting, Apr 2021, On Line, United States. ⟨hal-03430540⟩
  • Kamila Kaźmierczak, G. Viau, Jean-Yves Piquemal, N. Perret, Carine Michel. Importance of the decoration in cobalt nanoparticles to control their shape and their catalytic properties. 261th ACS National Meeting, ACS, Apr 2021, On Line, United States. ⟨hal-03430533⟩
  • Paul Clabaut, Carine Michel, Stephan N. Steinmann. Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield. GdR solvate meeting 2020, Nov 2020, Lille, France. ⟨hal-03700535⟩
  • Sarah Blanck, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. Molecular adsorption on metal oxides: an in silico design of lubricants. STLE 2020 Tribology Frontiers, Nov 2020, Cleveland, United States. ⟨hal-03700785⟩
  • Paul Clabaut, Carine Michel, Stephan N. Steinmann. Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield. Journées Théorie, Modélisation et Simulations, Nov 2020, Paris, France. ⟨hal-03700562⟩
  • Sarah Blanck, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling. European Colloid and Interface Society, Sep 2019, Louvain, Belgium. ⟨hal-03700806⟩
  • Sarah Blanck, Stephan N. Steinmann, Sophie Loehlé, Carine Michel. Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling. Leeds-Lyon symposium on tribology, Sep 2019, Ecully, France. ⟨hal-03700821⟩
  • Carine Michel. Modeling reactivity at the catalyst/water interface. 10th Congress of the International Society of Theoretical Chemical Physics, Jul 2019, Tromso, Norway. ⟨hal-02376998⟩
  • Sarah Blanck, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling. Journées Théorie, Modélisation et Simulation, Jun 2019, Paris, France. ⟨hal-03700856⟩
  • Carine Michel. Modeling reactivity at the solid/liquid interface: are we there yet?. French Conference on Catalysis 2019, Jun 2019, Fréjus, France. ⟨hal-02123695⟩
  • Paul Clabaut, Carine Michel, Stephan N. Steinmann. Solvation of noble metals surfaces in water by a local-suface/water forcefield. GdR solvate, Feb 2019, Lyon, France. ⟨hal-02077889⟩
  • Carine Michel. Modeling reactivity at the solid/liquid interface: are we there yet?. French-Chinese Conference on Green Chemistry, Nov 2018, Shanghai, France. ⟨hal-02054638⟩
  • Tangui Le Bahers, Curutchet Antton, Angel T. Garcia-Esparza, Sigismund Teunis Alexander George Melissen, Stephan N. Steinmann, et al.. Modelling heterogeneous photocatalysts for water splitting: What can we ask from quantum chemistry?. International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada. ⟨hal-02074839⟩
  • Carine Michel. Modeling reactivity at the solid/liquid interface: are we there yet?. International Conference on Theoretical Aspects of Catalysis, Jun 2018, Los Angeles, France. ⟨hal-02054639⟩
  • Tangui Le Bahers, Curutchet Antton, Stephan N. Steinmann, Carine Michel, Angel T. Garcia-Esparza. Modelling heterogeneous photocatalyst for water splitting: What can we ask from quantum chemistry?. Journées des Carburants Solaires 2018, May 2018, Paris, France. ⟨hal-02074845⟩
  • Stephan N. Steinmann, Carine Michel, Paul Fleurat-Lessard. A Force Field for Water Over Pt(111): Development, Assessment And Comparison. Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France. ⟨hal-02077759⟩
  • Carine Michel, Romain Réocreux, Philippe Sautet. Understanding the stability of γ-Alumina in aqueous medium for biomass conversion. 4th International Congress On Catalysis For Biorefineries, Dec 2017, Lyon, France. ⟨hal-02053073⟩
  • Elias Gebremedhn Azene, Stephan N. Steinmann, Carine Michel, Sophie Loehle, Michael Mazarin. Molecular simulation for a better understanding of the clean-up process of soot with detergent molecules. MATHIAS 2017, Oct 2017, Paris, France. ⟨hal-02083061⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modelling Formic Acid Decomposition: What are the Differences Between Electrocatalysis and Promoted Heterogeneous Catalysis?. EuropaCat, Aug 2017, Florence, Italy. ⟨hal-02077760⟩
  • Carine Michel, Romain Réocreux, Philippe Sautet, Cherif Aghiles Ould Hamou, Javier B. Giorgi. Decomposition mechanism of lignin models on Pt(111) combining single crystal experiments and first principle calculations. North American Catalysis Society Meeting, Jun 2017, Denver, United States. ⟨hal-02054635⟩
  • Romain Réocreux, Carine Michel, Cherif Aghiles Ould Hamou, Javier B. Giorgi, Philippe Sautet. Decomposition Mechanism of Lignin Models on Pt(111): Insights from Single Crystal Experiments and First Principle Calculations.. International Symposium on Green Chemistry, May 2017, La Rochelle, France. ⟨hal-02021773⟩
  • Wang Tao, Carine Michel, Maarten Sabbe, Marc Pera-Titus, Philippe Sautet. Alcohols selective aminations: A DFT based micro-kinetics modelling strategy for screening the promising heterogeneous catalysts. 253rd ACS National Meeting, Apr 2017, San Francisco, United States. ⟨hal-02021510⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition. ACS Spring Meeting, Apr 2017, San Francisco, United States. ⟨hal-02077754⟩
  • Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann. Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions. ACS Spring Meeting, Apr 2017, San Francisco, United States. ⟨hal-02077878⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel. Group additivity for biomass derived polyols adbsorbed at a Pt(111) surface under aqueous conditions. International Symposium on Green Chemistry, Mar 2017, La Rochelle, France. ⟨hal-02077877⟩
  • Carine Michel. Control of the anisotropic shape of cobalt nanorods in the liquid phase - From experiment to theory… and back. Third International Workshop on Metallic Nano-Objects, Nov 2016, Lyon, France. ⟨hal-02053072⟩
  • Carine Michel, Stephan N. Steinmann, Philippe Sautet. When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition. Japan・France・Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems, Oct 2016, Kyoto, Japan. ⟨hal-02053071⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Towards Modelling Heterogeneous Electrocatalysis under Realistic Conditions. Materials Challenges for Fuel Cells and Hydrogen Technologies: from Innovation to Industry, Sep 2016, Grenoble, France. ⟨hal-02077755⟩
  • Alexandre S. Dumon, Carine Michel, Philippe Sautet, Marc Pera-Titus, Agnieszka M. Ruppert. H-transfer processes: Why the chemical environment DOES matter. 9th International Conference on Environmental Catalysis, Jul 2016, NewCastle, Australia. ⟨hal-02076154⟩
  • Carine Michel, Wang Tao. Searching for Promising Catalysts in Alcohols Aminations by Using Scaling, BEP Relations and Micro-kinetics modeling. Satellite Symposium of 16th International Congress on Catalysis, Jul 2016, Xiamen, China. ⟨hal-02021509⟩
  • Wang Tao, Carine Michel, Marc Pera-Titus, Philippe Sautet. Surface Nitridation Mechanism of Ni Catalyst in Alcohols Aminations. 16th International Conference on Theoretical Aspects of Catalysis, Jun 2016, Zakopane, Poland. ⟨hal-02021506⟩
  • Carine Michel, Agnieszka M. Ruppert, Jacek Grams, Philippe Sautet. A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone. French-Chinese Conference on Green Chemistry, May 2016, Lyon, France. ⟨hal-02050206⟩
  • Romain Réocreux, Cherif Aghiles Ould Hamou, Javier B. Giorgi, Carine Michel, Philippe Sautet. Anisole on Pt(111): DFT & UHV for a better picture of lignin decomposition.. 1st French Conference on Catalysis, May 2016, Fréjus, France. ⟨hal-02021768⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C–C bond?. FCCat, May 2016, Frejus, France. ⟨hal-02077763⟩
  • Carine Michel, Alexandre S. Dumon, Raphael Wischert, Marc Pera-Titus, Philippe Sautet. Alcohol amination catalyzed by metal supported catalysts: The role of co-adsorbed species revealed by DFT studies. 251st ACS National Meeting, Mar 2016, San Diego, United States. ⟨hal-02048972⟩
  • Carine Michel, Prokopis C. Andrikopoulos, Philippe Sautet. Iron-oxo catalysts for CH bond cleavage: Insights from modeling.. 251st ACS National Meeting, Mar 2016, San Diego, United States. ⟨hal-02048971⟩
  • Romain Réocreux, Cherif Aghiles Ould Hamou, Javier B. Giorgi, Carine Michel, Philippe Sautet. Anisole decomposition in UHV conditions. When DFT and experiments play ping-pong on a Pt(111) surface.. 251st American Chemical Society National Meeting & Exhibition, Mar 2016, San Diego, United States. ⟨hal-02021763⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C–C bond?. ACS Spring Meeting, Mar 2016, San Diego, United States. ⟨hal-02077764⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Mechanistic Study of the Electro-Carboxylation of Alkenes. ACS Spring Meeting, Mar 2016, San Diego, United States. ⟨hal-02077756⟩
  • Qingyi Gu, Carine Michel, Philippe Sautet. Density functional theory on ethanol oxidation catalyzed by gold: unraveling the role of base. Gold, Jul 2015, Paris, France. ⟨hal-02054945⟩
  • Romain Réocreux, Cherif Aghiles Ould Hamou, Javier B. Giorgi, Carine Michel, Philippe Sautet. DFT Study of Anisole Derivatives on Pt(111): Toward lignin decomposition ?. 98th Canadian Chemistry Conference & Exhibition, Jun 2015, Ottawa, Canada. ⟨hal-02021756⟩
  • Carine Michel, Prokopis C. Andrikopoulos, Philippe Sautet. Iron-Oxo Catalysts for CH Bond Cleavage : insights from modeling. GECOM-CONCOORD, May 2015, Lyon, France. ⟨hal-02047287⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modélisation de la réaction électrocatalytique HCOOH/CO2: Quand les détails sont les clés. GECat2015, May 2015, Obernai, France. ⟨hal-02077765⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modelling heterogeneous electrocatalytic CO2 valorization. ACS Spring Meeting, Apr 2015, Denver, United States. ⟨hal-02077768⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modelling the HCOOH/CO2 Electrochemical Couple: When Details Are Key. ACS Spring Meeting, Apr 2015, Denver, United States. ⟨hal-02077767⟩
  • Carine Michel, Jérémie Zaffran, Françoise Delbecq, Philippe Sautet. Theoretical studies of biomass derivatives transformation by metallic heterogeneous catalysts. A micro-solvation approach. 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-02024604⟩
  • Carine Michel, Jérémie Zaffran, Joanna Matras-Michalska, Marcin Jędrzejczyk, Agnieszka M. Ruppert, et al.. Role of water on metal catalyst performance for ketone hydrogenation. A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone. 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-02047203⟩
  • Carine Michel, Jérémie Zaffran, Joanna Matras-Michalska, Marcin Jędrzejczyk, Agnieszka M. Ruppert. Role of water on metal catalyst performance for ketone hydrogenation. A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone. 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-02047202⟩
  • Carine Michel, Jérémie Zaffran, Françoise Delbecq, Philippe Sautet. Theoretical studies of biomass derivatives by metallic heterogeneous catalysts. A micro-solvation approach.. International Conference on Theoretical Aspects of Catalysis, Jun 2014, Londres, United Kingdom. ⟨hal-02024587⟩
  • Carine Michel, Florian Auneau, Florian Göltl, Françoise Delbecq, Philippe Sautet. Alcools dehydrogenation by metallic catalysts: Probing the co-adsorbates influence by DFT calculations. 247th ACS National Meeting, Mar 2014, Dallas, TX, United States. ⟨hal-02024578⟩
  • Wenping Guo, Renate Schwiedernoch, Carine Michel, Marc Pera-Titus, Raphael Wischert, et al.. Ligand effects for the synthesis of acrylates from ethylene and CO2 on Ni complexes: a theoretical study. 247th ACS National Meeting, Mar 2014, Dallas, United States. ⟨hal-02076120⟩
  • Carine Michel, Florian Auneau, Florian Göltl, Françoise Delbecq, Philippe Sautet. Alcools dehydrogenation by metallic catalysts: Probing the co-adsorbates influence by DFT calculations. 11th European Congress on Catalysis – EuropaCat-XI, Sep 2013, Lyon, France. ⟨hal-02024553⟩
  • Carine Michel, Florian Auneau, Jérémie Zaffran, Françoise Delbecq, C. Pinel, et al.. Mechanistic insights for the catalytic transformation of glycerol. 7th International Conference on Environmental Catalysis, Sep 2012, Lyon, France. ⟨hal-02022020⟩
  • F. Auneau, M. Besson, L. Djakovitch, Carine Michel, F. Delbecq, et al.. Heterogeneous Transformation of glycerol to lactic acid. ORCS, May 2012, Annapolis, United States. ⟨hal-00728731⟩
  • Carine Michel, Jérémie Zaffran, Florian Auneau, Siwar Chibani, Françoise Delbecq, et al.. Alcohols dehydrogenation at close-packed surface. Tailored surfaces in operando conditions, Mar 2012, Autrans, France. ⟨hal-02024523⟩
  • Carine Michel, Florian Auneau, C. Pinel, Françoise Delbecq, Philippe Sautet. A better insight into the glycerol dehydrogenation at the Rh(111) surface. Elementary Reactive Processes at Surfaces, Nov 2010, Bordeaux, France. ⟨hal-02022010⟩

Poster de conférence27 documents

  • Mohammed Bin Jassar, Carine Michel, Sara Abada, Theodorus de Bruin, Sylvain Tant, et al.. Benchmarking Semi-Empirical Methods for Li-ion battery Solid Electrolyte Interphase. 17th International Congress of Quantum Chemistry, Jun 2023, Bratislava, Slovakia. 2023. ⟨hal-04253390⟩
  • Toyese Oyegoke, Baba El-Yakubu Jibril, Carine Michel. Exploration of HMFCA degradation routes over Au, Pd, and Pt in HMF Oxidation. 18th International Conference on Theoretical Aspects of Catalysis, Jun 2022, Lyon, France. 2022. ⟨hal-04839387⟩
  • Toyese Oyegoke, Muhammad Akif Ramzan, Baba El-Yakubu Jibril, Stephan N. Steinmann, Carine Michel. Exploring the Use of Microkinetic Modelling and Energetic Span Approach in the Study of Heterogenous Catalysis: “A Case Study of Alcohols Catalytic Dehydrogenation into Ketones over a Ruthenium”. International Conference on Theoretical Aspects of Catalysis (ICTAC), Jun 2021, Lyon, France. 2021. ⟨hal-04839410⟩
  • Sarah Blanck, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. Adsorption of lubricant additives by molecular modeling. MATHIAS, Oct 2019, Paris, France. ⟨hal-03700796⟩
  • Paul Clabaut, Carine Michel, Stephan N. Steinmann. Developing an efficient approach for the computation of solvation free energy at the metal/liquid interface. Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway. ⟨hal-03700600⟩
  • Qingyi Gu, Carine Michel. Au-Cu bimetallic catalysts for the selective oxidation of fatty alcohol ethoxylates to alkyl ether carboxylic acids. French Chinese Congress in Green Chemistry, Nov 2018, Shanghai, China. ⟨hal-02054954⟩
  • Paul Clabaut, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann. Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface. 16ième Rencontre des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France. ⟨hal-02077896⟩
  • Qingyi Gu, Carine Michel. Importance of water in selective alcohol oxidation catalyzed by gold and platinum. Solvate, May 2018, Nancy, France. ⟨hal-02054952⟩
  • Paul Clabaut, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann. Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface. Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France. ⟨hal-02077895⟩
  • Kamila Maria Kazmierczak, N. Perret, M. Besson, Carine Michel. Combined experimental and theoretical approaches applied for understanding alcohol dehydrogenation with cobalt catalysts. International Congress on Catalysis for Biorefineries, Dec 2017, Lyon, France. ⟨hal-02055245⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel. Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions: DFT precision on a spreadsheet. CatBior, Dec 2017, Lyon, France. ⟨hal-02077879⟩
  • Romain Réocreux, Philippe Sautet, Carine Michel. Alumina in hot water: stable or not stable? That is the question!. International Symposium on Green Chemistry, May 2017, La Rochelle, France. ⟨hal-02021786⟩
  • Carine Michel. Modeling reactivity at the solid/liquid interface: are we there yet?. Solid-liquid interfaces - Molecular ascpects for industrial applications, Mar 2017, Rueil-Malmaison, France. ⟨hal-02054641⟩
  • Qingyi Gu, Carine Michel. Molecular oxygen activation catalyzed by gold: unraveling the role of base. GDR Or-Nano, 2017, Nancy, France. ⟨hal-02054948⟩
  • Wang Tao, Alexandre S. Dumon, Carine Michel, Marc Pera-Titus, Philippe Sautet. An Efficient Theoretical Tool for Screening Promising Heterogeneous Catalysts in Alcohols Selective Aminations. 16th International Congress on Catalysis, Jul 2016, Beijing, China. ⟨hal-02021508⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel. Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at platinum-water interface. 15ième Rencontre des Chimistes Théoriciens Francophones, Jul 2016, Lyon, France. ⟨hal-02077880⟩
  • Qingyi Gu, Carine Michel, Philippe Sautet. Quantum chemical modeling of alcohol oxidation in heterogeneous catalysts. International Conference on Theoretical Aspects of Catalysis, Jun 2016, Zakopan, Poland. ⟨hal-02054946⟩
  • Carine Michel, Romain Réocreux, Cherif Aghiles Ould Hamou, Javier Giorgi, Philippe Sautet. Anisole decomposition in UHV conditions. When DFT and experiments play ping-pong on a Pt(111) surface.. Rencontres des Chimistes Théoriciens Francophones, Jun 2016, Lyon, France. ⟨hal-02021783⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel, Philippe Sautet. Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at Pt/H2O interface. ACS Spring Meeting, Mar 2016, San Diego, United States. ⟨hal-02077881⟩
  • Qingyi Gu, Philippe Sautet, Carine Michel. Density functional theory on molecular oxygen activation catalyzed by gold: unraveling the role of base in alcohol oxidation. International congress of catalysis for biorefineries,, Dec 2015, Lyon, France. ⟨hal-02054949⟩
  • Romain Réocreux, Cherif Aghiles Ould Hamou, Javier Giorgi, Carine Michel, Philippe Sautet. DFT Study of Anisole Derivatives on Pt(111): Toward lignin decomposition ?. International Symposium on Green Chemistry, Apr 2015, La Rochelle, France. ⟨hal-02021780⟩
  • Carine Michel, Jérémie Zaffran, Florian Auneau, Siwar Chibani, Françoise Delbecq, et al.. Alcohols dehydrogenation at close-packed surface. International Conference on Theoretical Aspects of Catalysis, Jul 2014, Londres, United Kingdom. ⟨hal-02022024⟩
  • Romain Réocreux, Cherif Aghiles Ould Hamou, Javier Giorgi, Carine Michel, Philippe Sautet. Catalytic decomposition of a lignin model. A DFT study.. Rencontres des Chimistes Théoriciens Francophones, Jun 2014, Paris, France. ⟨hal-02021777⟩
  • Carine Michel, Jérémie Zaffran, Florian Auneau, Siwar Chibani, Françoise Delbecq, et al.. Alcohols dehydrogenation at close-packed surface. International Conference on Theoretical Aspects of Catalysis, Jun 2012, Vlissingen, Netherlands. ⟨hal-02024368⟩
  • Carine Michel, Florian Auneau, Françoise Delbecq, C. Pinel, Philippe Sautet. Mechanistic insights for the catalytic transformation of glycerol on a Rhodium catalyst in basic media: a combined experiment-theory approach. EuropaCat, Aug 2011, Glasgow, United Kingdom. ⟨hal-02022016⟩
  • Carine Michel, Florian Auneau, Françoise Delbecq, Philippe Sautet, C. Pinel. Glycerol hydrogenolysis into valuable chemicals: exploring the mechanism through a joint experimental and theoretical study.. Integrated Design of Catalytic Nanomaterials for a Sustainable Production, May 2010, Porquerolles, France. ⟨hal-02022014⟩
  • Carine Michel, Florian Auneau, C. Pinel, Philippe Sautet. Selective Hydrogenolysis of Glycerol : Experimental and Theoretical Aspects. 13th International Conference on the Application of Density Functional Theory in Chemistry and Physics, 2009, Lyon, France. ⟨hal-02022005⟩

Chapitres d'ouvrage2 documents

  • Tao Jiang, Jelle M Boereboom, Carine Michel, Paul Fleurat-Lessard, Rosa E. Bulo. Proton transfer in aqueous solution: Exploring the boundaries of adaptive QM/MM. 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⟩. ⟨hal-01230744⟩
  • Y. Rossetti, Sophie Jacquin-Courtois, Marco Calabria, Carine Michel, Shaun Gallagher, et al.. Testing cognition and rehabilitation in unilateral neglect with wedge prism adaptation: multiple interplays between sensorimotor adaptation and spatial cognition. Kansaku, K.; Cohen, L.G.; Birbaumer, N. Clinical Systems Neuroscience, Springer Japan, pp.359-381, 2015. ⟨hal-02358627⟩

Thèses1 document

  • Carine Michel. Etudes théoriques de la réactivité chimique : des méthodes statiques à la métadynamique. Autre. Université Joseph-Fourier - Grenoble I, 2007. Français. ⟨NNT : ⟩. ⟨tel-00169141⟩

Habilitations à diriger des recherches1 document

  • Carine Michel. Computational Studies Across Catalysis. Theoretical and/or physical chemistry. Ecole Normale Supérieure de Lyon, 2016. ⟨tel-01727176⟩

Cours1 document

  • Carine Michel. Réactivité/processus catalytiques par des approches DFT/MM et DM. Doctoral. France. 2023. ⟨hal-04265037⟩

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