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Interactions des assemblages moléculaires complexes: théorie et modélisation

Research projects

Our group is aimed in understanding molecular systems by means of theoretical and computational approaches. In particular, we use and develop methods for molecular dynamics at different levels: TD-DFT, DFT, polarizable, classical, coarse-grain.

We study in particular :

  • Reactivity in solution induced by ionizating radiations by TD-DFT molecular dynamics;
  • Understanding vibrational spectroscopy of complex molecules by DFT molecular dynamics in gas phase, in solution and at liquid/solid and liquid/air interfaces;
  • Modelling ESI-MS/MS experiments by molecular dynamics at QM+MM level;
  • Understanding ion-molecule reactions relevant to astrophysics;
  • Developping polarizable force fields to understand solvation properties of lanthanide and actinide ions in solution;
  • Developping coarse grain models to study protein/protein interaction in water.

- Group leaders :

- Permanents :

- Post-docs :

- PhD students :

- Former members :

  • Ane Eizaguirre
  • Vincent Brites
  • Pierre Vitorge (DR CEA) (retired)
  • Carole Bresson (CR CEA)
  • Marie-Laure Bonnet
  • Pablo Lopez Tarifa (post-doc à l’EPFL de Lausanne)
  • Carla Jamous
  • Fausto Martelli (post-doc à Princeton, USA)
  • Alexandre Quemet
  • Basil Tatsis (post-doc à Munster)
  • David Bonhommeau (MC à Reims)
  • Ana Somer MArtin
  • Estafania Rossich-Molina
  • Sacha Abadie
  • Morgane Laplaud-Pfeiffer