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39

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 revue36 documents

  • 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〉
  • 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 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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. 〈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〉
  • 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〉
  • 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〉
  • 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, 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, 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〉
  • 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〉