Catégories :

Theoretical Chemistry

We develop and conduct molecular simulations to describe reactive systems in liquids and at liquid-solid interfaces. We are interested not only in aqueous solutions but also in molten salts such as molten carbonates. These molten carbonates can be used as solvent for the electroreduction of CO2.

Among the developments pushed in the group, we have developed reactive force fields by machine learning. We have also applied artificial intelligence approaches for the optimization of reaction yields.


  • Borgis Daniel
  • Boutin Anne
  • Chéron Nicolas
  • Laage Damien
  • Labeye Marie
  • Seitsonen Ari
  • Vuilleumier Rodolphe

Platforms and equipment

  • Compute Cluster


  • Carof, A.; Coudert, F.-X.; Corradini, D.; Lesnicki, D.; Desmaele, E.; Vuilleumier, R. Carbon Species Solvated in Molten Carbonate Electrolyser Cell from First-Principles Simulations. International Journal of Hydrogen Energy 2021, 46 (28), 15008–15023.
  • Jähnigen, S.; Le Barbu-Debus, K.; Guillot, R.; Vuilleumier, R.; Zehnacker, A. How Crystal Symmetry Dictates Non-Local Vibrational Circular Dichroism in the Solid State. Angewandte Chemie International Edition n/a (n/a), e202215599.
  • Pokrovski, G. S.; Desmaele, E.; Laskar, C.; Bazarkina, E. F.; Testemale, D.; Hazemann, J.-L.; Vuilleumier, R.; Seitsonen, A. P.; Ferlat, G.; Saitta, A. M. Gold Speciation in Hydrothermal Fluids Revealed by in Situ High Energy Resolution X-Ray Absorption Spectroscopy. American Mineralogist 2022, 107 (3), 369–376.
  • Schleinitz, J.; Langevin, M.; Smail, Y.; Wehnert, B.; Grimaud, L.; Vuilleumier, R. Machine Learning Yield Prediction from NiCOlit, a Small-Size Literature Data Set of Nickel Catalyzed C–O Couplings. J. Am. Chem. Soc. 2022, 144 (32), 14722–14730.
  • Grosjean, B.; Bocquet, M.-L.; Vuilleumier, R. Versatile Electrification of Two-Dimensional Nanomaterials in Water. Nature Communications 2019, 10 (1), 1656.
  • Desmaele, E.; Sator, N.; Vuilleumier, R.; Guillot, B. The MgCO3–CaCO3–Li2CO3–Na2CO3–K2CO3 Melts: Thermodynamics and Transport Properties by Atomistic Simulations. J. Chem. Phys. 2019, 150 (21), 214503.
  • Morresi, T.; Vuilleumier, R.; Casula, M. Hydrogen Phase-IV Characterization by Full Account of Quantum Anharmonicity. arXiv:2203.06399 [cond-mat] 2022.

Supported projects :