Computational Studies across Catalysis & Interfaces


I am a CNRS researcher, working in Computational Chemistry. I love working at the interface between experimentalists and method developpers to investigate chemical transformations.

Improving the current understanding of reaction mechanisms is my main motivation. My  interests are spanning a wide range of chemical systems, with a preference for complex reactions occurring at a solid/liquid interface and Green Chemistry: biomass  valorisation, preparation and degradation of heterogeneous catalysts, non-conventional activation in catalysis, etc.

To do so, I rely mainly on DFT and on the computation of the reaction profiles (stability of intermediates and transition states) and on continuum and micro-solvation models of the water solvent. To reach a full description of the liquid water, molecular mechanics and rare events methods (metadynamics) are currently my favorite tools.



Welcome to Agustin Salcedo!

Agustin arrived in October to work on the DYCAT project with IRCELyon and KIT on Pd/CeO2 and Pt/CeO2 catalysts to unreavel their dynamic behavior in catalytic or regeneration conditions.

Prizes !

Very proud of being granted two prized in 2020!

I was awarded the Young Scientist Prize of the Physical Chemistry division of the French chemical Society and the French Physics society but also the Prize of the Groupe Paris-Lyon in the scientist category.



Recent developments

Thanks to our collaboration with Stephan Steinmann and the intensive work of Carles Aliod Marti, Sarah Blanck, and Paul Clabaut, you can now benefit from our recent developments to:

  • Dock flexible molecules on a surface, including proton dissociation using DockOnSurf
  • Compute solvation energies contributions on adsorption at the MMSolv level of theory using SolvHybrid
  • Use new force fields for metal/water and oxide/water using CP2K.

PhD Defenses in 2021

Congratulations to Sarah Blanck, Paul Clabaut et Adrian Hühn who defended with success their PhDs in 2021 !

Their work cover a wide range of topics: modeling for tribology, force field development, water/alumina interfaces, NMR simulations of phosphates on alumina…

More information in our recent published papers!



New contracts, new opened positions !


We will develop density functional tight-binding (DFTB) for addressing two issues: DFTB is, in principle, capable of capturing the many-body terms and is roughly three orders of magnitude faster than DFT, so that investigating the flexibility and reorganization at the metal/liquid interface becomes feasible. However, to date no accurate DFTB parametrization is available for the archetypical Pt/H/C/O systems, which would be needed for investigating the biomass conversion at the Pt interface. Filling this parameter-gap will be the main task of the post-Doc position. Applications in the context of polyol transformation in collaboration with local experimental partners are planned to demonstrate the usefulness of the developed parameters for real-life heterogeneous catalysis.

We are currently looking for a 24 months postdoc!


We will study a new concept in heterogeneous catalysis based on « core-shell » structures, where the active phase (metallic nanoparticles) is covered by an oxide that is used as a support. This system contrasts frommost of the reported studies. Our preliminary results highlight that TiO2@Au@SiO2 core-shell catalystssurprisingly show superior performances in photocatalytic hydrogen generation (10-fold higher activity) andselective oxidation of furfural (3 times better). The objective of INGENCat is to provide fundamentalunderstanding of such core-shell catalysts and identify the corresponding active sites. Our ambition is to solvethe mystery around the superior activity of these catalysts as compared to the supported materials. We intendalso to shed the light around their versatile properties in heterogeneous and photocatalysis processes in the liquid phase selective oxidation of furfural. The DFT analysis of the studied materials and reaction will befurther performed.

We are currently looking for a PhD student !

You can contact me by email putting the name of the project in the title.

Welcome to Danish Pannu!

Danish Pannu started a PhD in november 2019 on the Multiscale Molecular Modeling of electrochemical systems: application to batteries. Her PhD is sustained by PSA and IFPEN.

Welcome to Toyese Oyegoke!

Toyese Oyegoke started in November 2019 a Phd thesis on « Engineering the selectivity of polyols oxidation using a multiscale approach combining DFT and kinetic modeling » sustained by a PTD fellowship from Nigeria.