Carine Michel

Overview

Best Publications

• Molecular adsorption at Pt(111). How accurate are DFT functionals

  Sarah Gautier;Stephan N. Steinmann;Carine Michel;Paul Fleurat-Lessard

  343
  Citations

• Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

  Carine Michel;Jérémie Zaffran;Agnieszka M. Ruppert;Joanna Matras-Michalska

  226
  Citations

• Why Is Ruthenium an Efficient Catalyst for the Aqueous-Phase Hydrogenation of Biosourced Carbonyl Compounds?

  Carine Michel;Pierre Gallezot

  210
  Citations

• Superconductivity up to 100 K in lead cuprates: A new superconductor Pb0.5Sr2.5Y0.5Ca0.5Cu2O7−δ

  T. Rouillon;J. Provost;M. Hervieu;D. Groult

  198
  Citations

• A high performance grid-based algorithm for computing QTAIM properties

  Juan I. Rodríguez;Richard F.W. Bader;Paul W. Ayers;Carine Michel

  196
  Citations

• Silver versus Gold Catalysis in Tandem Reactions of Carbonyl Functions onto Alkynes: A Versatile Access to Furoquinoline and Pyranoquinoline Cores

  Thomas Godet;Carine Vaxelaire;Carine Michel;Anne Milet

  193
  Citations

• Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is It Difficult To Break the C–C Bond?

  Evans A. Monyoncho;Stephan N. Steinmann;Carine Michel;Elena A. Baranova

  164
  Citations

• A new member of the thallium superconductive series, the “1212” oxide TlBa2CaCu2O8−y: Importance of oxygen content

  M. Hervieu;A. Maignan;C. Martin;C. Michel

  160
  Citations

• Ru catalysts for levulinic acid hydrogenation with formic acid as a hydrogen source

  Agnieszka M. Ruppert;Marcin Jędrzejczyk;Olga Sneka-Płatek;Nicolas Keller

  158
  Citations

• Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches.

  Stephan N. Steinmann;Carine Michel;Carine Michel;Renate Schwiedernoch;Philippe Sautet;Philippe Sautet

  141
  Citations

• Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system.

  Carine Michel;Paola Belanzoni;Patrick Gamez;Jan Reedijk

  127
  Citations

• Unravelling the Mechanism of Glycerol Hydrogenolysis over Rhodium Catalyst through Combined Experimental–Theoretical Investigations

  Florian Auneau;Carine Michel;Françoise Delbecq;Catherine Pinel

  125
  Citations

• Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

  Stephan N. Steinmann;Philippe Sautet;Philippe Sautet;Carine Michel

  122
  Citations

• Thallium cuprates: The critical temperature is mainly governed by the oxygen nonstoichiometry

  C. Martin;A. Maignan;J. Provost;C. Michel

  117
  Citations

• Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

  Florian Göltl;Florian Göltl;Carine Michel;Prokopis C. Andrikopoulos;Alyssa M. Love

  115
  Citations

• Rational design of selective metal catalysts for alcohol amination with ammonia

  Tao Wang;Javier Ibañez;Javier Ibañez;Kang Wang;Lin Fang

  109
  Citations

• C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

  Carine Michel;Florian Auneau;Florian Auneau;Françoise Delbecq;Philippe Sautet

  108
  Citations

• 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)(p)2+, M = V-Cu.

  Carine Michel;Evert Jan Baerends

  106
  Citations

• Structural peculiarities of the “1212” superconductor Tl0.5Pb0.5Sr2CaCu2O7

  C. Martin;J. Provost;D. Bourgault;B. Domengès

  106
  Citations

• Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111)

  Pei Wang;Pei Wang;Stephan N. Steinmann;Gang Fu;Carine Michel

  88
  Citations

• Multiscale Modeling of Chemistry in Water: Are We There Yet?

  Rosa E. Bulo;Rosa E. Bulo;Carine Michel;Paul Fleurat-Lessard;Philippe Sautet

  79
  Citations

• Heterogeneous Transformation of Glycerol to Lactic Acid

  Florian Auneau;Leila Sadr Arani;Michèle Besson;Laurent Djakovitch

  75
  Citations

• Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source

  Agnieszka M. Ruppert;Marcin Jędrzejczyk;Natalia Potrzebowska;Kamila Kaźmierczak

  75
  Citations

• Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water.

  R. Réocreux;É. Girel;P. Clabaut;A. Tuel

  74
  Citations