Carine Michel
0000-0002-4501-7194
CNRS
24 papers found
Refreshing results…
Gaussian attractive potential for carboxylate/cobalt surface interactions
A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries
Toward a Realistic Surface State of Ru in Aqueous and Gaseous Environments
Beyond single-crystal surfaces: The GAL21 water/metal force field
How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?
Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface
Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation
(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state
The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations
Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation
Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces
Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media
Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization
Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide
Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interface
Direct Amination of Alcohols Catalyzed by Aluminum Triflate: An Experimental and Computational Study
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