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Identifiants chercheur

Co-auteurs

Nombre de documents

47

Carine MICHEL


Oct 2009 - 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.


Article dans une revue44 documents

  • 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. The Journal of Physical Chemistry C, ACS American Chemical Society - Publications, 2017, 121 (18), pp.9889 - 9900. 〈10.1021/acs.jpcc.7b01099〉. 〈hal-01641022〉
  • 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). The Journal of Physical Chemistry C, ACS American Chemical Society - Publications, 2017, 121 (39), pp.21510 - 21519. 〈10.1021/acs.jpcc.7b07340〉. 〈hal-01641026〉
  • Pei Wang, Stephan N. Steinmann, Gang Fu, Carine Michel, Sautet Philippe. Key role of anionic doping for H2 production from formic acid on Pd(111). ACS Catalysis, American Chemical Society, 2017, 7 (3), pp.1955--1959. 〈hal-01641024〉
  • 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, Wiley, 2017, 〈http://onlinelibrary.wiley.com/doi/10.1002/jcc.24861/full〉. 〈10.1002/jcc.24861〉. 〈hal-01561684〉
  • 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, Royal Society of Chemistry, 2016, 18 (7), pp.2014-2028. 〈http://dx.doi.org/10.1039/C5GC02200B〉. 〈10.1039/C5GC02200B〉. 〈hal-01343869〉
  • 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, Elsevier, 2016, 〈10.1016/j.jcat.2016.01.008〉. 〈hal-01343872〉
  • Jérémie Zaffran, Carine Michel, Françoise Delbecq, Philippe Sautet. Towards more accurate prediction of activation energies for polyalcohol dehydrogenation on transition metal catalysts in water. Catal. Sci. Technol., 2016, 6 (17), pp.6615 - 6624. 〈10.1039/c6cy00865h〉. 〈hal-01641046〉
  • 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, American Chemical Society, 2016, 6 (12), pp.8166 - 8178. 〈10.1021/acscatal.6b02253〉. 〈hal-01643421〉
  • 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, American Chemical Society, 2016, 6 (12), pp.8404 - 8409. 〈10.1021/acscatal.6b02640〉. 〈hal-01643422〉
  • Romain Réocreux, 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, American Chemical Society, 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, American Chemical Society, 2016, 2016 (6), pp.4894−4906. 〈10.1021/acscatal.6b00289〉. 〈hal-01343876〉
  • 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, Elsevier, 2016, 108, pp.163 - 168. 〈10.1016/j.poly.2015.11.024〉. 〈hal-01392927〉
  • Stephan Steinmann, Philippe Sautet, Carine Michel. Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (46), pp.31850 - 31861. 〈10.1039/c6cp04094b〉. 〈hal-01641051〉
  • Stephan Steinmann, Carine Michel, Renate Schwiedernoch, Jean-Sébastien Filhol, Philippe Sautet. Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key. ChemPhysChem, Wiley-VCH Verlag, 2015, pp.2307-2311. 〈10.1002/cphc.201500187〉. 〈hal-01195609〉
  • Prokopis C. Andrikopoulos, Carine Michel, Sandra Chouzier, Philippe Sautet. In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage. ACS Catalysis, American Chemical Society, 2015, 5 (4), 〈10.1021/cs500996k〉. 〈hal-01230738〉
  • 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, American Chemical Society, 2015, 119 (23), 〈10.1021/acs.jpcc.5b01703〉. 〈hal-01230739〉
  • Sarah Gautier, Stephan Steinmann, Carine Michel, Paul Fleurat-Lessard, Philippe Sautet. Molecular adsorption at Pt(111). How accurate are DFT functionals?. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (43), 〈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, Royal Society of Chemistry, 2015, 17 (21), 〈10.1039/C5CP00946D〉. 〈hal-01230740〉
  • 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, Royal Society of Chemistry, 2014, 50 (83), pp.12403-12580. 〈www.rsc.org/chemcomm〉. 〈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, American Chemical Society, 2014, 4 (2), pp.464-468. 〈http://pubs.acs.org/doi/abs/10.1021/cs4010503〉. 〈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 Research Letters, SpringerOpen, 2014, 6 (5), pp.2682-2692. 〈10.1039/C3NR03686C〉. 〈hal-01131455〉
  • 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, American Chemical Society, 2014, 33, pp.6369−6380. 〈10.1021/om5006808〉. 〈hal-01230737〉
  • David Loffreda, Carine Michel, Francoise Delbecq, Philippe Sautet. Tuning catalytic reactivity on metal surfaces: Insights from DFT. Journal of Catalysis, Elsevier, 2013, 308, pp.374-385. 〈http://www.sciencedirect.com/science/article/pii/S0021951713003011〉. 〈10.1016/j.jcat.2013.08.011〉. 〈hal-01116788〉
  • 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, 2013, 3, pp.339-350. 〈10.1039/c2cy20363d〉. 〈hal-00797939〉
  • 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, American Chemical Society, 2013, 9 (12), pp.5567-5577. 〈10.1021/ct4005596〉. 〈hal-01112602〉
  • 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, The Royal Society of Chemistry, 2012, 137 (7), pp.2581-2589. 〈http://onlinelibrary.wiley.com/doi/10.1002/jcc.23096/abstract〉. 〈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, Springer Verlag, 2012, 55, pp.474-479. 〈10.1007/s11244-012-9823-1〉. 〈hal-00741022〉
  • 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, Royal Society of Chemistry, 2012, 14 (44), pp.15286-15290. 〈http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp43014b#!divAbstract〉. 〈10.1039/C2CP43014B〉. 〈hal-01121421〉
  • Elise Dumont, Carine Michel, Philippe Sautet. Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation. ChemPhysChem, Wiley-VCH Verlag, 2011, 12 (14), pp.2596-2603. 〈http://onlinelibrary.wiley.com/doi/10.1002/cphc.201100336/abstract〉. 〈10.1002/cphc.201100336〉. 〈hal-01121423〉
  • Paola Belanzoni, Carine Michel, Evert Jan Baerends. Cu(bipy)2+/TEMPO-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism?. Inorganic Chemistry, American Chemical Society, 2011, 50 (23), pp.11896-11904. 〈http://pubs.acs.org/doi/abs/10.1021/ic200725k〉. 〈10.1021/ic200725k〉. 〈hal-01112565〉
  • 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〉
  • 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, American Chemical Society, 2011, 1 (10), pp.1430-1440. 〈http://pubs.acs.org/doi/abs/10.1021/cs200370g〉. 〈10.1021/cs200370g〉. 〈hal-01121418〉
  • 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. 〈http://onlinelibrary.wiley.com/doi/10.1002/qua.22554/abstract〉. 〈10.1002/qua.22554〉. 〈hal-01104308〉
  • 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: The activity of MO2+ ions in oxidation of C−H bonds depends crucially on the acceptor orbital involved: a metaloxygen antibonding σ* orbital (as in FeO2+ and CoO2+) is much more favorable than a π* (as in MnO2+ and CrO2+). The σ* has better overlap and favors a linear transition state, where steric hindrance from equatorial ligands is minimal.. Bioinorganic chemistry, Elsevier, 2009, 48 (8), pp.3628-3638. 〈http://pubs.acs.org/doi/abs/10.1021/ic802095m〉. 〈10.1021/ic802095m〉. 〈hal-01121420〉
  • 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, American Chemical Society, 2009, 5 (9), pp.2193 - 2196. 〈10.1021/ct900177h〉. 〈hal-01659060〉
  • 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, Elsevier, 2008, 19 (18), pp.2140-2148. 〈10.1016/j.tetasy.2008.09.003〉. 〈hal-00352480〉
  • 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, Elsevier, 2008, 19 (14), pp.1660-1669. 〈10.1016/j.tetasy.2008.07.008〉. 〈hal-00352500〉
  • Katalin Selmeczi, Carine Michel, Anne Milet, Isabelle Gautier Luneau, Christian Philouze, et al.. Structural, kinetic and theoretical studies on modeling Zn-containing phophodiesterase active center: medium-dependent reaction mechanisms. Chemistry - A European Journal, Wiley-VCH Verlag, 2007, 13 (32), pp.9093-9106. 〈hal-00172457〉
  • 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, Wiley-VCH Verlag, 2007, 13 (19), pp.5632-5641. 〈http://onlinelibrary.wiley.com/doi/10.1002/chem.200700202/abstract;jsessionid=84D3BAE699F3616951C1A8812928F1E3.f03t02〉. 〈10.1002/chem.200700202〉. 〈hal-01121405〉
  • 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, Wiley-VCH Verlag, 2007, 13, pp.9093-9106. 〈10.1002/chem.200700104〉. 〈hal-00942240〉
  • 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.. Theochem, 2007, 811, pp.175-182. 〈hal-00172453〉
  • 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. J. Mol. Struct.: 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, American Chemical Society, 2007, 26, pp.1241-1249. 〈hal-00172456〉
  • 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, Elsevier, 2006, 691 (20), pp.4281-4288. 〈http://www.sciencedirect.com/science/journal/0022328X/691/20〉. 〈10.1016/j.jorganchem.2006.07.002〉. 〈hal-01112584〉

Communication dans un congrès1 document

  • 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〉

Chapitre d'ouvrage1 document

  • Tao Jiang,, Jelle 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〉

Thèse1 document

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