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133

Carine MICHEL


Education

HDR Computational Studies Across Catalysis, Ecole Normale Supérieure de Lyon, June 2016.
Ph.D.Études théoriques de la réactivité chimique : des méthodes statiques à la métadynamique, under the supervision of Pr. A. Milet, Université Joseph Fourier, June 2007
Master of Physical Chemistry, Université Joseph de Lyon, 2004

Positions


2009 - : Chargée de recherché CNRS

Laboratoire de Chimie de l’ENS de Lyon, France

2008 - 2009: Agrégée préparateur (temporary position with research and teaching duties)

ENS de Lyon, Lyon, France

2008-2009: Research Assistant,

with Pr. Evert Jan Baerends, VU University, Amsterdam, The Netherlands

2007-2008: Allocation couplée de recherche (PhD with teaching duties)

Université Joseph Fourier, Grenoble, France

Distinctions

2015: Médaille de Bronze du CNRS

Research interests

•Modelling chemical reactivity using DFT calculations and rare events methods.
•Catalytic transformation of bio-source platforms into chemicals.
•Interfaces: structure, properties, reactivity

Research management

•Co-Animation of a research group (8 permaments, roughly 20 members)
•PhD graduate under my (co)-supervision4
•PhD currently under my (co)-supervision5
•PostDoc that worked under my (co)supervision7
•PostDoc that are currently working under my (co)-supverision0

 


Journal articles82 documents

  • 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, Elsevier, 2021, 148 (3), pp.106179. ⟨10.1016/j.catcom.2020.106179⟩. ⟨hal-02995762⟩
  • Christopher Panaritis, Carine Michel, Martin Couillard, Elena Baranova, Stephan Steinmann. Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru. Electrochimica Acta, Elsevier, 2020, 350, pp.136405. ⟨10.1016/j.electacta.2020.136405⟩. ⟨hal-02917734⟩
  • Sarah Blanck, Sophie Loehle, Stephan Steinmann, Carine Michel. Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study. Tribology International, Elsevier, 2020, 145, pp.106140. ⟨10.1016/j.triboint.2019.106140⟩. ⟨hal-02917727⟩
  • Christopher Panaritis, Yasmine Hajar, Laureline Treps, Carine Michel, Elena Baranova, et al.. Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation. Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (17), pp.6976-6981. ⟨10.1021/acs.jpclett.0c01485⟩. ⟨hal-02989601⟩
  • 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, American Chemical Society, 2020, 124 (3), pp.2013-2023. ⟨10.1021/acs.jpcc.9b10472⟩. ⟨hal-02472130⟩
  • Alexandre Goudreault, Daniel Walden, Daniel Nascimento, Adrian Botti, Stephan Steinmann, et al.. Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media. ACS Catalysis, American Chemical Society, 2020, 10 (6), pp.3838-3843. ⟨10.1021/acscatal.9b05163⟩. ⟨hal-02917707⟩
  • Curutchet Antton, Pauline Colinet, Carine Michel, Stephan 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, Royal Society of Chemistry, 2020, ⟨10.1039/D0CP00281J⟩. ⟨hal-02519600⟩
  • 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, Elsevier, 2020, 45 (35), pp.17339-17353. ⟨10.1016/j.ijhydene.2020.04.180⟩. ⟨hal-03004451⟩
  • Paul Clabaut, Benjamin Schweitzer, Andreas Götz, Carine Michel, Stephan 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, American Chemical Society, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩. ⟨hal-02998070⟩
  • Kamila Kaźmierczak, R. 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, Royal Society of Chemistry, 2020, 10 (15), pp.4923-4937. ⟨10.1039/d0cy00390e⟩. ⟨hal-02925855⟩
  • 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, Elsevier, 2020, 45 (35), pp.17339-17353. ⟨10.1016/j.ijhydene.2020.04.180⟩. ⟨hal-02995800⟩
  • Benjamin Schweitzer, Stephan 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, Royal Society of Chemistry, 2019, 21 (10), pp.5368-5377. ⟨10.1039/C8CP06331A⟩. ⟨hal-02077898⟩
  • 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, Elsevier, 2019, ⟨10.1016/j.jcat.2019.10.017⟩. ⟨hal-02360384⟩
  • 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, Nature Publishing Group, 2019, 2 (9), pp.773-779. ⟨10.1038/s41929-019-0327-2⟩. ⟨hal-02360177⟩
  • Yasmine Hajar, Laureline Treps, Carine Michel, Elena Baranova, Stephan Steinmann. Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide. Catalysis Science & Technology, Royal Society of Chemistry, 2019, 9 (21), pp.5915-5926. ⟨10.1039/C9CY01421G⟩. ⟨hal-02359246⟩
  • 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, American Chemical Society, 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, Royal Society of Chemistry, 2019, 4 (5), pp.932-938. ⟨10.1039/C9RE00045C⟩. ⟨hal-02123691⟩
  • Romain Réocreux, Carine Michel, Paul Fleurat-Lessard, Philippe Sautet, Stephan Steinmann. Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface. Journal of Physical Chemistry C, American Chemical Society, 2019, ⟨10.1021/acs.jpcc.9b09863⟩. ⟨hal-02359361⟩
  • Evans Monyoncho, Stephan Steinmann, Philippe Sautet, Elena Baranova, Carine Michel. Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction. Electrochimica Acta, Elsevier, 2018, 274, pp.274 - 278. ⟨10.1016/j.electacta.2018.04.102⟩. ⟨hal-01817186⟩
  • 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, Wiley-VCH Verlag, 2018, 24 (53), pp.14146 - 14153. ⟨10.1002/chem.201801492⟩. ⟨hal-01889480⟩
  • Romain Réocreux, Carine Michel. Rational design of heterogeneous catalysts for biomass conversion – Inputs from computational chemistry. Current opinion in green and sustainable chemistry, Elsevier, 2018, 10 (2), pp.51 - 59. ⟨10.1016/j.cogsc.2018.02.004⟩. ⟨hal-01817173⟩
  • 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, American Chemical Society, 2018, 1, pp.191-199. ⟨10.1021/acsanm.7b00100⟩. ⟨hal-01817161⟩
  • 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, American Chemical Society, 2018, 122 (35), pp.20279 - 20288. ⟨10.1021/acs.jpcc.8b04751⟩. ⟨hal-01889475⟩
  • 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, Royal Society of Chemistry, 2018, 8 (2), pp.562 - 572. ⟨10.1039/C7CY02089A⟩. ⟨hal-01744284⟩
  • Stephan Steinmann, Rodrigo Ferreira de Morais, Andreas 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, American Chemical Society, 2018, 14 (6), pp.3238 - 3251. ⟨10.1021/acs.jctc.7b01177⟩. ⟨hal-01817174⟩
  • Alexandre Dumon, Tao Wang, Javier Ibanez, Ajay 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, Royal Society of Chemistry, 2018, 8 (2), pp.611 - 621. ⟨10.1039/C7CY02208E⟩. ⟨hal-01817166⟩
  • 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, Elsevier, 2018, 319, pp.191-196. ⟨10.1016/j.cattod.2018.08.002⟩. ⟨hal-01889479⟩
  • 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, Royal Society of Chemistry, 2018, 8 (17), pp.4277-4277. ⟨10.1039/C8CY90061B⟩. ⟨hal-02355354⟩
  • 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, Royal Society of Chemistry, 2018, 8 (17), pp.4318 - 4331. ⟨10.1039/C8CY00462E⟩. ⟨hal-01889477⟩
  • 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, American Chemical Society, 2018, 140 (36), pp.11395 - 11401. ⟨10.1021/jacs.8b06603⟩. ⟨hal-01889471⟩
  • 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, American Chemical Society, 2018, 8 (12), pp.11716-11721. ⟨10.1021/acscatal.8b03494⟩. ⟨hal-02138819⟩
  • Tao Wang, Zhen Yan, Carine Michel, Marc Pera-Titus, Philippe Sautet. Trends and Control in the Nitridation of Transition-Metal Surfaces. ACS Catalysis, American Chemical Society, 2018, 8 (1), pp.63-68. ⟨10.1021/acscatal.7b02096⟩. ⟨hal-01817156⟩
  • 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, Royal Society of Chemistry, 2018, 20, pp.25377-25386. ⟨10.1039/C8CP04178D⟩. ⟨hal-01889799⟩
  • 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, American Chemical Society, 2017, 121 (10), pp.5551 - 5564. ⟨10.1021/acs.jpcc.6b10595⟩. ⟨hal-01641027⟩
  • 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, American Chemical Society, 2017, 121 (39), pp.21510 - 21519. ⟨10.1021/acs.jpcc.7b07340⟩. ⟨hal-01641026⟩
  • 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, American Chemical Society, 2017, 121 (18), pp.9889 - 9900. ⟨10.1021/acs.jpcc.7b01099⟩. ⟨hal-01641022⟩
  • 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, American Chemical Society, 2017, 7 (3), pp.1955--1959. ⟨10.1021/acscatal.6b03544⟩. ⟨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, 38 (24), pp.2127-2129. ⟨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 Steinmann, Carine Michel. Calculs et chimie verte Vers de meilleures simulations pour de meilleurs catalyseurs. L'Actualité Chimique, Société chimique de France, 2016, pp.35-40. ⟨hal-01644338⟩
  • 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, American Chemical Society, 2016, 7 (11), pp.2074-2079. ⟨10.1021/acs.jpclett.6b00612⟩. ⟨hal-01343871⟩
  • 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 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, 343, pp.240-247. ⟨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. ⟨10.1039/C5GC02200B⟩. ⟨hal-01343869⟩
  • 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, Royal Society of Chemistry, 2016, 6 (17), pp.6615 - 6624. ⟨10.1039/c6cy00865h⟩. ⟨hal-01641046⟩
  • 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, 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⟩
  • 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⟩
  • 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), pp.12988-12998. ⟨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), 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, Royal Society of Chemistry, 2015, 17 (21), pp.13949-13963. ⟨10.1039/C5CP00946D⟩. ⟨hal-01230740⟩
  • P. Gallezot, Carine Michel. Why Is Ruthenium an Efficient Catalyst for the Aqueous-Phase Hydrogenation of Biosourced Carbonyl Compounds?. ACS Catalysis, American Chemical Society, 2015, 5 (7), pp.4130-4132. ⟨10.1021/acscatal.5b00707⟩. ⟨hal-01198978⟩
  • 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), pp.2490-2499. ⟨10.1021/cs500996k⟩. ⟨hal-01230738⟩
  • 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⟩
  • 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. ⟨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. ⟨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, Royal Society of Chemistry, 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, Elsevier, 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, American Chemical Society, 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, Royal Society of Chemistry, 2013, 3, pp.339-350. ⟨10.1039/c2cy20363d⟩. ⟨hal-00797939⟩
  • 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. ⟨10.1063/1.4739743⟩. ⟨hal-01116248⟩
  • 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. ⟨10.1039/C2CP43014B⟩. ⟨hal-01121421⟩
  • 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⟩
  • 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. ⟨10.1021/ic200725k⟩. ⟨hal-01112565⟩
  • 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. ⟨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, Wiley-VCH Verlag, 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. ⟨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. ⟨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, American Chemical Society, 2009, 48 (24), pp.11909 - 11920. ⟨10.1021/ic902155m⟩. ⟨hal-01899081⟩
  • 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. ⟨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 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⟩
  • 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⟩
  • 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, Elsevier, 2007, 811, pp.175-182. ⟨hal-00159603⟩
  • 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. ⟨10.1002/chem.200700202⟩. ⟨hal-01121405⟩
  • 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, Elsevier, 2007, 811, pp.175-182. ⟨10.1016/j.theochem.2007.03.009⟩. ⟨hal-00172453⟩
  • 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, Massachusetts Institute of Technology Press (MIT Press), 2007, 19 (2), pp.341-350. ⟨10.1162/jocn.2007.19.2.341⟩. ⟨hal-02150954⟩
  • 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⟩
  • 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 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⟩
  • 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. ⟨10.1016/j.jorganchem.2006.07.002⟩. ⟨hal-01112584⟩

Conference papers48 documents

  • 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⟩
  • 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 Conference on Catalysis 2019, Jun 2019, Fréjus, France. ⟨hal-02123695⟩
  • 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⟩
  • 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, 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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. 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⟩
  • 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⟩
  • 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⟩
  • 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, 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 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, 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, Prokopis C. Andrikopoulos, Philippe Sautet. Iron-Oxo Catalysts for CH Bond Cleavage : insights from modeling. GECOM-CONCOORD, May 2015, Lyon, France. ⟨hal-02047287⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 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⟩

Book sections1 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⟩

Theses1 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⟩

Habilitation à diriger des recherches1 document

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