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Supramolecular assembly of phosphonate-substituted porphyrins in Langmuir layers and Langmuir–Schäfer films: structural studies and selective sensing of pyridine vapors
Elizaveta Ermakova
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Vladimir Arslanov
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Carine Michel
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Alla G. Bessmertnykh-Lemeune
Article dans une revue
hal-04974997
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Enhancing 5-hydroxymethylfurfural oxidation to 2,5-furan-dicarboxylic acid with Au-supported catalysts: Optimizing reaction parameters and unraveling degradation mechanism through DFT calculations
Toyese Oyegoke
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Article dans une revue
hal-04728627
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Exploring catalytic oxidation pathways of furfural and 5-hydroxymethyl furfural into carboxylic acids using Au, Pt, and Pd catalysts: a comprehensive review
Toyese Oyegoke
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Franck Dumeignil
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Baba E.-Yakubu Jibril
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Carine Michel
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Robert Wojcieszak
Article dans une revue
hal-04759352
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Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase
Mohammed Bin Jassar
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Theodorus de Bruin
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Article dans une revue
hal-04493912
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A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries
Mohammed Bin Jassar
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Theodorus de Bruin
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Article dans une revue
hal-04693636
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Molecular modeling of the diffusion of ammonia through corrosion inhibitor films on copper
Agustin Salcedo
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Stefano Caputo
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Article dans une revue
hal-04728614
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Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption
Antoine Salichon
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Agustin Salcedo
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Carine Michel
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David Loffreda
Article dans une revue
hal-04728557
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The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling
Agustin Salcedo
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Anastassia Alexandrova
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David Loffreda
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Article dans une revue
hal-04728588
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Gaussian attractive potential for carboxylate/cobalt surface interactions
Xiaojing Wu
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Stephan N. Steinmann
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Carine Michel
Article dans une revue
hal-04493907
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Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces
Daniel Hutton
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Kari Cordes
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Carine Michel
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Florian Göltl
Article dans une revue
hal-04264829
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Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments
Muhammad Akif Ramzan
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Raphaël Wischert
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Stephan N. Steinmann
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Carine Michel
Article dans une revue
hal-04177918
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A Joint DFT-kMC Study to Model Ethylene Carbonate Decomposition Reactions : SEI Formation, Growth, and Capacity Loss During Calendar aging of Li-Metal Batteries
Mohammed Bin Jassar
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Carine Michel
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Sara Abada
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Theodorus de Bruin
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Sylvain Tant
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Article dans une revue
hal-04172957
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Identifying the Structure of Supported Metal Catalysts Using Vibrational Fingerprints from Ab Initio Nanoscale Models
Agustin Salcedo
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Deniz Zengel
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Florian Maurer
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Maria Casapu
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Article dans une revue
hal-04245070
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Unraveling the Role of H 2 and NH 3 in the Amination of Isohexides over a Ru/C Catalyst
Hang Hu
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Raphael Wischert
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Article dans une revue
hal-04264899
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Guidelines for the synthesis of molybdenum nitride: Understanding the mechanism and the control of crystallographic phase and nitrogen content
Aleksandra Lilić
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Article dans une revue
hal-03821941
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Co–Ru Nanoalloy Catalysts for the Acceptorless Dehydrogenation of Alcohols
Brandon Azeredo
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Kamila Kaźmierczak
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Article dans une revue
hal-03821692
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How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?
Stephan N. Steinmann
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Article dans une revue
hal-03758025
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Beyond single-crystal surfaces: The GAL21 water/metal force field
Paul Clabaut
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Matthieu Beisert
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Stephan N. Steinmann
Article dans une revue
hal-04177926
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Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface
Jérôme Rey
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Paul Clabaut
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Romain Réocreux
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Stephan N. Steinmann
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Carine Michel
Article dans une revue
hal-03758029
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DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
Carles Martí
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Sarah Blanck
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Ruben Staub
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Article dans une revue
hal-03377107
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ENANTIOSELECTIVE REDUCTION OF PROCHIRAL KETONES PROMOTED BY AMINO AMIDE RUTHENIUM COMPLEXES: A DFT STUDY
Y Meftah
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Paul Fleurat-Lessard
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F Delbecq
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Article dans une revue
hal-03374397
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Activity of heterogeneous supported Cu and Ru catalysts in acceptor-less alcohol dehydrogenation
Kamila Kaźmierczak
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M. Besson
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Article dans une revue
hal-02995762
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Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls
Tao Wang
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Jin Sha
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Philippe Sautet
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Article dans une revue
hal-03374334
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Impact of Organic Templates on the Selective Formation of Zeolite Oligomers
Marine Ciantar
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Philippe Sautet
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Caroline Mellot-Draznieks
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Article dans une revue
hal-03261143
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Structural Characterization of Phosphate Species Adsorbed on γ-Alumina by Combining DNP Surface Enhanced NMR Spectroscopy and DFT Calculations
Adrian Hühn
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Manuel Corral Valero
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Teddy Roy
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Article dans une revue
hal-03374313
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Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces
Jérôme Rey
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Article dans une revue
hal-03424499
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The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations
Christian O Blanco
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Joshua Sims
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Daniel L Nascimento
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Alexandre y Goudreault
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Article dans une revue
hal-03254845
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Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation
Kamila Kaźmierczak
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Paul Clabaut
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Ruben Staub
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N. Perret
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Stephan N. Steinmann
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Article dans une revue
hal-03271982
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Influence of Capping Ligands on the Catalytic Performances of Cobalt Nanoparticles Prepared with the Organometallic Route
Kamila Kaźmierczak
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Deliang Yi
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Arnaud Jaud
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Pier-Francesco Fazzini
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Marta Estrader
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Article dans une revue
hal-03234465
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(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state
Sarah Blanck
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Carles Martì
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Sophie Loehlé
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Stephan N. Steinmann
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Carine Michel
Article dans une revue
hal-03254858
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Pivotal role of H2 in the isomerisation of isosorbide over a Ru/C catalyst
H. Hu
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R. Wischert
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F. Jerôme
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Article dans une revue
hal-03428751
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Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach
E. Blanco
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J. Couble
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Article dans une revue
hal-02472130
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Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study
Sarah Blanck
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Stephan N. Steinmann
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Carine Michel
Article dans une revue
hal-02917727
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Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−
Charles Guérin
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Zhan Zhang
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Ludivine Jean-Gérard
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Stephan N. Steinmann
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Article dans une revue
hal-03372936
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Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media
Alexandre y Goudreault
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Daniel M Walden
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Daniel L Nascimento
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Adrian G Botti
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Stephan N. Steinmann
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Article dans une revue
hal-02917707
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Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation
Christopher Panaritis
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Yasmine M Hajar
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Laureline Treps
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Carine Michel
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Elena A Baranova
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Article dans une revue
hal-02989601
v1
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Understanding the influence of the composition of the Ag- Pd catalysts on the selective formic acid decomposition and subsequent levulinic acid hydrogenation
Olga Sneka-Płatek
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Kamila Kaźmierczak
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Marcin Jędrzejczyk
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Philippe Sautet
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Nicolas Keller
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Article dans une revue
hal-02995800
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Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru
Christopher Panaritis
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Carine Michel
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Martin Couillard
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Elena Baranova
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Stephan N. Steinmann
Article dans une revue
hal-02917734
v1
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Importance of the decoration in shaped cobalt nanoparticles in the acceptor-less secondary alcohol dehydrogenation
Kamila Kaźmierczak
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Raj-Kumar Ramamoorthy
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A. Moisset
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G. Viau
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A. Viola
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Article dans une revue
hal-02925855
v1
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Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces
Paul Clabaut
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Paul Fleurat-Lessard
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Carine Michel
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Stephan N. Steinmann
Article dans une revue
hal-03424265
v1
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Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
Paul Clabaut
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Benjamin Schweitzer
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Andreas W. Götz
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Carine Michel
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Stephan N. Steinmann
Article dans une revue
hal-02998070
v1
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Supported Cobalt Catalysts for Acceptorless Alcohol Dehydrogenation
K. Kazmierczak
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C. Pinel
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S. Loridant
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M. Besson
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Carine Michel
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Article dans une revue
hal-02903128
v1
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization
Antton Curutchet
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Pauline Colinet
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Carine Michel
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Stephan N. Steinmann
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Tangui Le Bahers
Article dans une revue
hal-02519600
v1
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Rational design of selective metal catalysts for alcohol amination with ammonia
Tao Wang
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Javier Ibanez
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Kang Wang
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Lin Fang
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Maarten Sabbe
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Article dans une revue
hal-02360177
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New process for producing butane-2,3-dione by oxidative dehydrogenation of 3-hydroxybutanone
F. Matei-Rutkovska
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G. Gauthier
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V. Belliere-Baca
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Article dans une revue
hal-02123691
v1
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Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
Romain Réocreux
,
Carine Michel
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Paul Fleurat-Lessard
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Philippe Sautet
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Stephan N. Steinmann
Article dans une revue
hal-02359361
v1
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AuCu/CeO2 bimetallic catalysts for the selective oxidation of fatty alcohol ethoxylates to alkyl ether carboxylic acids
Q. Gu
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W.-H. Fang
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R. Wischert
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W-J Zhou
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Carine Michel
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Article dans une revue
hal-02360384
v1
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C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water
Indira Thapa
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Spyridon Ntais
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Roxanne Clément
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Elena Baranova
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Qingyi Gu
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Article dans une revue
hal-01889479
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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt(111) interface
Benjamin Schweitzer
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Stephan N. Steinmann
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Carine Michel
Article dans une revue
hal-02077898
v1
|
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Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide
Yasmine M Hajar
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Laureline Treps
,
Carine Michel
,
Elena Baranova
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Stephan N. Steinmann
Article dans une revue
hal-02359246
v1
|
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Correction to “Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water”
Qingyi Gu
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Philippe Sautet
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Carine Michel
Article dans une revue
hal-02360363
v1
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Trends and Control in the Nitridation of Transition-Metal Surfaces
Tao Wang
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Zhen Yan
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Carine Michel
,
Marc Pera-Titus
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Philippe Sautet
Article dans une revue
hal-01817156
v1
|
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Adsorption and Decomposition of Formic Acid on Cobalt(0001)
Jeffrey Sims
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Cherif Aghiles Ould Hamou
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Romain Reocreux
,
Carine Michel
,
Javier Giorgi
Article dans une revue
hal-01889475
v1
|
|
Front cover - Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source.
Nicolas Keller
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Carine Michel
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Agnieszka M. Ruppert
,
Philippe Sautet
,
Magdalena Brzezińska
et al.
Article dans une revue
hal-02355354
v1
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C–H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)–Oxo Complex
Ka Wing Chan
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Erwin Lam
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Vincenza D’anna
,
Florian Allouche
,
Carine Michel
et al.
Article dans une revue
hal-01889471
v1
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Unsupported shaped cobalt nanoparticles as efficient and recyclable catalysts for the solvent-free acceptorless dehydrogenation of alcohols
Arnaud Viola
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Jennifer Péron
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Kamila Kazmierczak
,
Marion Giraud
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Carine Michel
et al.
Article dans une revue
hal-01744284
v1
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Structuration and Dynamics of Interfacial Liquid Water at Hydrated gamma-Alumina Determined by Ab Initio Molecular Simulations: Implications for Nanoparticle Stability
Romain Réocreux
,
Tao Jiang,
,
Marcella Iannuzzi
,
Carine Michel
,
Philippe Sautet
Article dans une revue
hal-01817161
v1
|
|
DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd( ii )/Al-MCM-41
Anis Gannouni
,
Carine Michel
,
Françoise Delbecq
,
Mongia Said Zina
,
Philippe Sautet
Article dans une revue
hal-01889799
v1
|
|
Rational design of heterogeneous catalysts for biomass conversion – Inputs from computational chemistry
Romain Réocreux
,
Carine Michel
Article dans une revue
hal-01817173
v1
|
|
Direct n-octanol amination by ammonia on supported Ni and Pd catalysts: activity is enhanced by “spectator” ammonia adsorbates
Alexandre Dumon
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Tao Wang
,
Javier Ibanez
,
Ajay Singh Tomer
,
Zhen Yan
et al.
Article dans une revue
hal-01817166
v1
|
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Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water
Qingyi Gu
,
Philippe Sautet
,
Carine Michel
Article dans une revue
hal-02138819
v1
|
|
Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source
Agnieszka Ruppert
,
Marcin Jędrzejczyk
,
Natalia Potrzebowska
,
Kamila Kaźmierczak
,
Magdalena Brzezińska
et al.
Article dans une revue
hal-01889477
v1
|
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Force Field for Water over Pt(111): Development, Assessment, and Comparison
Stephan N. Steinmann
,
Rodrigo Ferreira de Morais
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Andreas W. Götz
,
Paul Fleurat-Lessard
,
Marcella Iannuzzi
et al.
Article dans une revue
hal-01817174
v1
|
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Computational screening for selective catalysts: Cleaving the C-C bond during ethanol electro-oxidation reaction
Evans Monyoncho
,
Stephan N. Steinmann
,
Philippe Sautet
,
Elena Baranova
,
Carine Michel
Article dans une revue
hal-01817186
v1
|
|
Direct Amination of Alcohols Catalyzed by Aluminum Triflate: An Experimental and Computational Study
Pierre-Adrien Payard
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Qingyi Gu
,
Wenping Guo
,
Qianran Wang
,
Matthieu Corbet
et al.
Article dans une revue
hal-01889480
v1
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Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”
Stephan N. Steinmann
,
Paul Fleurat-Lessard
,
Andreas W. Götz
,
Carine Michel
,
Rodrigo Ferreira de Morais
et al.
Article dans une revue
hal-01561684
v1
|
|
Adsorption and Decomposition of a Lignin β-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations
Cherif Ould Hamou
,
Romain Réocreux
,
Philippe Sautet
,
Carine Michel
,
Javier B. Giorgi
Article dans une revue
hal-01641022
v1
|
|
Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)
Geun Ho Gu
,
Benjamin Schweitzer
,
Carine Michel
,
Stephan N. Steinmann
,
Philippe Sautet
et al.
Article dans une revue
hal-01641026
v1
|
|
Key role of anionic doping for H2 production from formic acid on Pd(111)
Pei Wang
,
Stephan N. Steinmann
,
Gang Fu
,
Carine Michel
,
Philippe Sautet
Article dans une revue
hal-01641024
v1
|
|
CO Chemisorption on Ultrathin MgO-Supported Palladium Nanoparticles
Aimeric Ouvrard
,
Ahmed Ghalgaoui
,
Carine Michel
,
Clemens Barth
,
Jijin Wang
et al.
Article dans une revue
hal-01641027
v1
|
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Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors
Romain Reocreux
,
Minh Huynh
,
Carine Michel
,
Philippe Sautet
Article dans une revue
hal-01343871
v1
|
|
Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models
Stephan N. Steinmann
,
Philippe Sautet
,
Carine Michel
Article dans une revue
hal-01641051
v1
|
|
Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts
Stephan N. Steinmann
,
Carine Michel
,
Renate Schwiedernoch
,
Mengjia Wu
,
Philippe Sautet
Article dans une revue
hal-01343872
v1
|
|
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
,
Tom K. Woo
et al.
Article dans une revue
hal-01343876
v1
|
|
Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites
Florian Göltl
,
Carine Michel
,
Prokopis C. Andrikopoulos
,
Alyssa M. Love
,
Jürgen Hafner
et al.
Article dans une revue
hal-01643422
v1
|
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Study of a novel hepta-coordinated FeIII bimetallic complex with an unusual 1,2,4,5-tetrazine-ring opening
Maykon A. Lemes
,
Amélie Pialat
,
Stephan N. Steinmann
,
Ilia Korobkov
,
Carine Michel
et al.
Article dans une revue
hal-01392927
v1
|
|
Towards more accurate prediction of activation energies for polyalcohol dehydrogenation on transition metal catalysts in water
Jérémie Zaffran
,
Carine Michel
,
Françoise Delbecq
,
Philippe Sautet
Article dans une revue
hal-01641046
v1
|
|
Ru catalysts for levulinic acid hydrogenation with formic acid as a hydrogen source
Agnieszka M. Ruppert
,
Marcin Jędrzejczyk
,
Olga Sneka-Płatek
,
Nicolas Keller
,
Alexandre S. Dumon
et al.
Article dans une revue
hal-01343869
v1
|
|
Calculs et chimie verte Vers de meilleures simulations pour de meilleurs catalyseurs
Stephan N. Steinmann
,
Carine Michel
L'Actualité Chimique, 2016, 413, pp.35-40
Article dans une revue
hal-01644338
v1
|
|
Decomposition Mechanism of Anisole on Pt(111): Combining Single-Crystal Experiments and First-Principles Calculations
Romain Réocreux
,
Cherif A. Ould Hamou
,
Carine Michel
,
Javier B. Giorgi
,
Philippe Sautet
Article dans une revue
hal-01643421
v1
|
|
Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals
Jérémie Zaffran
,
Carine Michel
,
Françoise Delbecq
,
Philippe Sautet
Article dans une revue
hal-01230739
v1
|
|
Why Is Ruthenium an Efficient Catalyst for the Aqueous-Phase Hydrogenation of Biosourced Carbonyl Compounds?
P. Gallezot
,
Carine Michel
Article dans une revue
hal-01198978
v1
|
|
In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage
Prokopis C. Andrikopoulos
,
Carine Michel
,
Sandra Chouzier
,
Philippe Sautet
Article dans une revue
hal-01230738
v1
|
|
Molecular adsorption at Pt(111). How accurate are DFT functionals?
Sarah Gautier
,
Stephan N. Steinmann
,
Carine Michel
,
Paul Fleurat-Lessard
,
Philippe Sautet
Article dans une revue
hal-01230745
v1
|
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Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key
Stephan Steinmann
,
Carine Michel
,
Renate Schwiedernoch
,
Jean-Sébastien Filhol
,
Philippe Sautet
Article dans une revue
istex
hal-01195609
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Impact of Electrode Potential and Solvent on the Electroreduction of CO2: A Comparison of Theoretical Approaches
Stephan N. Steinmann
,
Carine Michel
,
Renate Schwiedernoch
,
Philippe Sautet
Article dans une revue
hal-01230740
v1
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Role of water on metal catalyst performance for ketone hydrogenation. A join experimental and theoretical study on levulinic acid conversion into gamma-valerolactone
Carine Michel
,
Jérémie Zaffran
,
Agnieszka M. Ruppert
,
Joanna Matras-Michalska
,
Marcin Jędrzejczyk
et al.
Article dans une revue
hal-01230464
v1
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Formation of Acrylates from Ethylene and CO2 on Ni Complexes: A Mechanistic Viewpoint from a Hybrid DFT Approach
Wenping Guo
,
Carine Michel
,
Renate Schwiedernoch
,
Raphael Wischert
,
Xin Xu
et al.
Article dans une revue
hal-01230737
v1
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Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory… and back
Kahina Aït Atmane
,
Carine Michel
,
Jean-Yves Piquemal
,
Philippe Sautet
,
Patricia Beaunier
et al.
Article dans une revue
hal-01131455
v1
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Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity
Jérémie Zaffran
,
Carine Michel
,
Florian Auneau
,
Françoise Delbecq
,
Philippe Sautet
Article dans une revue
hal-01121422
v1
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On the key role of hydroxyl groups in platinum-catalysed alcohol oxidation in aqueous medium
S. Chibani
,
Carine Michel
,
F. Delbecq
,
C. Pinel
,
M. Besson
Article dans une revue
hal-00797939
v1
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Multiscale Modeling of Chemistry in Water: Are We There Yet?
Rosa E. Bulo
,
Carine Michel
,
Paul Fleurat-Lessard
,
Philippe Sautet
Article dans une revue
hal-01112602
v1
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Tuning catalytic reactivity on metal surfaces: Insights from DFT
David Loffreda
,
Carine Michel
,
Francoise Delbecq
,
Philippe Sautet
Article dans une revue
hal-01116788
v1
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Heterogeneous Transformation of Glycerol to Lactic Acid
F. Auneau
,
L. S. Arani
,
M. Besson
,
L. Djakovitch
,
Carine Michel
et al.
Article dans une revue
istex
hal-00741022
v1
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Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations
Paul Fleurat-Lessard
,
Carine Michel
,
Rosa E. Bulo
Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2012, 137 (7), pp.2581-2589. ⟨10.1063/1.4739743⟩
Article dans une revue
hal-01116248
v1
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Early stages of water/hydroxyl phase generation at transition metal surfaces – synergetic adsorption and O–H bond dissociation assistance
Carine Michel
,
Florian Göltl
,
Philippe Sautet
Article dans une revue
hal-01121421
v1
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Cu(bipy)2+/TEMPO-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism?
Paola Belanzoni
,
Carine Michel
,
Evert Jan Baerends
Article dans une revue
hal-01112565
v1
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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
,
Françoise Delbecq
,
Philippe Sautet
Article dans une revue
hal-01121418
v1
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Unravelling the Mechanism of Glycerol Hydrogenolysis over Rhodium Catalyst through Combined Experimental-Theoretical Investigations
F. Auneau
,
Carine Michel
,
F. Delbecq
,
C. Pinel
,
P. Sautet
Article dans une revue
istex
hal-00697783
v1
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Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation
Elise Dumont
,
Carine Michel
,
Philippe Sautet
Article dans une revue
istex
hal-01121423
v1
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Bias-exchange metadynamics applied to the study of chemical reactivity
Rosa E. Bulo
,
Hans van Schoot
,
Daniel Rohr
,
Carine Michel
International Journal of Quantum Chemistry Symposium, 2010, 110 (12), pp.2299-2307. ⟨10.1002/qua.22554⟩
Article dans une revue
istex
hal-01104308
v1
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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
,
Evert Jan Baerends
Article dans une revue
hal-01899081
v1
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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
Carine Michel
,
Evert Jan Baerends
Article dans une revue
hal-01121420
v1
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A high performance grid-based algorithm for computing QTAIM properties
Juan Rodríguez
,
Richard F.W. Bader
,
Paul Ayers
,
Carine Michel
,
Andreas Götz
et al.
Article dans une revue
istex
hal-03461536
v1
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Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate
Carine Michel
,
Alessandro Laio
,
Anne Milet
Article dans une revue
hal-01659060
v1
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Synthesis of N-acridinyl-N′-alkylguanidines: Dramatic influence of amine to guanidine replacement on the physicochemical properties
Walid Zeghida
,
Julien Debray
,
Carine Michel
,
Anne Milet
,
Pascal Dumy
et al.
Article dans une revue
istex
hal-01900192
v1
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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
Sebastian Stecko
,
Konrad Pasniczek
,
Carine Michel
,
Anne Milet
,
Serge Perez
et al.
Article dans une revue
istex
hal-00352500
v1
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A DFT study of 1,3-dipolar cycloaddition of cyclic nitrones to unsaturated lactones. Part II
Sebastian Stecko
,
Konrad Pasniczek
,
Carine Michel
,
Anne Milet
,
Serge Perez
et al.
Article dans une revue
istex
hal-00352480
v1
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Free energy calculation of the effects of the fluorinated phosphorus ligands on the C–H and C–C reductive elimination from Pt(IV)
Carine Michel
,
Anne Milet
Article dans une revue
istex
hal-01900191
v1
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Enhancing Visuomotor Adaptation by Reducing Error Signals: Single-step (Aware) versus Multiple-step (Unaware) Exposure to Wedge Prisms
Carine Michel
,
Laure Pisella
,
Claude Prablanc
,
Gilles Rode
,
Yves Rossetti
Article dans une revue
hal-02150954
v1
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Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution
Carine Michel
,
Thomas Godet
,
Marie-Louise Dheu Andries
,
Philippe Belmont
,
Anne Milet
Article dans une revue
istex
hal-00172453
v1
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Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution
Carine Michel
,
T. Godet
,
M.-L. Dheu-Andries
,
P. Belmont
,
A. Milet
Journal of Molecular Structure: THEOCHEM, 2007, 811, pp.175-182
Article dans une revue
hal-00159603
v1
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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
Carine Michel
,
Alessandro Laio
,
Fawzi Mohamed
,
Matthias Krack
,
Michele Parrinello
et al.
Article dans une revue
istex
hal-01900190
v1
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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
,
Philippe Belmont
Article dans une revue
istex
hal-01121405
v1
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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
Carine Michel
,
Alessandro Laio
,
Mohamed Fawzi
,
Matthias Krack
,
Michele Parrinello
et al.
Organometallics, 2007, 26, pp.1241-1249
Article dans une revue
hal-00172456
v1
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Structural, Kinetic and Theoretical Studies on modeling Zn-containing phosphodiesterase Active Center: medium-dependent Reaction Mechanisms
Katalin Selmeczi
,
Carine Michel
,
Anne Milet
,
Isabelle Gautier-Luneau
,
Christian Philouze
et al.
Article dans une revue
istex
hal-00942240
v1
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First C–C bond formation in the Pauson–Khand reaction: Influence of carbon–carbon triple bond polarization on regiochemistry
Theodorus J.M. de Bruin
,
Carine Michel
,
Karoly Vekey
,
Andrew E. Greene
,
Yves Gimbert
et al.
Article dans une revue
istex
hal-01112584
v1
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