People
PhD students
Joshua Sims on « Modeling the photo-assisted synthesis of metallic supported nanoparticles on TiO2 »
PostDoc
Aparna Harshan on « Modelling the photo-catalytic activity of core-shell catalysts »
Agustin Salcedo on « Modelling corrosion and degradation of lubricant’s additives in presence of contaminants from NH3 fuel »
Former PhDs
Toyese Oyegoke on « Engineering the selectivity of polyols oxidation using a multiscale approach combining DFT and kinetic modeling »
Danish Pannu on « Multi-scale molecular modelling for electrochemical processes : application to batteries »
Sylvain Fischer on « Modelling the photo-catalytic activity of core-shell catalysts »
Akif Ramzan on « Ab initio simulations of catalytic transformation of biomass-derived molecules to building blocks of industrial interest »
Adrian Hühn on « Modeling of phosphoric acid adsorption at the water/gamma-alumina interface »
Paul Clabaut on « Modeling at the solid/liquid interfaces: developments and applications »
Sarah Blanck on « Multi-scale modeling of wetting parameters »
Kamila Kazmierczak on « Design of shaped nanoparticles catalysts for the selective oxidation of poly-alcohols : a join experimental and theoretical study »
Qingyi Gu on « Modeling alcohol oxidation on gold alloy catalysts »
Benjamin Schweitzer on « Modeling solvent effects for extended reaction networks of biomass derived compounds heterogeneous catalysis »
Romain Réocreux on « Biomass derivatives in heterogeneous catalysis : adsorption, reactivity and support from first principles »
Alexandre Dumon on « Selective Alcohol Amination : theoretical Study for the Design of Innovative Heterogenerous Catalysts »
Jérémie Zaffran on « Linear energy relations for biomass transformation under heterogeneous catalysis : a fast prediction of polyalcohol dehydrogenation on transition metals »
Florian Auneau on « Chemical transformation of glycerol by heterogeneous catalysis : theoretical and experimental aspects »
and PostDocs
Agustin Salcedo on « Dynamic catalysts for the production of clean energy »
Stefano Caputo on « Modelling corrosion and degradation of lubricant’s additives in presence of contaminants from NH3 fuel »
Jérôme Rey on « Modeling reactions at the alumina/water interface using ab initio molecular dynamics »
Sarah Blanck on « Molecular Simulation approach for detergence »
Carles Aliod Martì on « Molecular Simulation approach for detergence »
Daniel Walden on « Making Metathesis catalysts water-proof »
Benjamin Schweitzer on « Benchmarking kinetics simulation softwares »
Vincenza D’Anna on « Active sites of W-based metathesis catalysts »
Tao Wang on « Amination of alcohols, from catalyst degradation to screning in silico »
Rodrigo Ferreira De Morais on « Developping a novel water/metal force field »
Stephan Steinmann on « Computational studies of electrocatalysis »
Prokopis Andrikopoulos on « C-H activation in alkanes »