ModES: Light-(macro)molecules-interactions

Members involved: Denis Jacquemin (PR), Adèle Laurent (CR), Morgane Vacher (CR), Smida Hassiba (ATER), Pauline Vérité (ANR PhD), et Amara Charyteh (LUMOMAT PhD)

General presentation

 Within the framework of this thematic, the objective is to simulate the properties linked to electronic excited states with a view to, not only, interpret the experimental data but also to predict and optimize the characteristics of new compounds. The state of the art is used to simulate the absorption and emission spectra of compounds in the condensed phase or in a heterogeneous complex environment (DNA, protein, cage, etc.).

The theoretical tools allowing us to carry out this work are very diverse, ranging from quantum methods (QM) most often based on electronic density (TD-DFT, BSE) or based on wave function (CIS, CC2, ADC (2 ), CCSD, CC3…) to hybrid methods combining quantum mechanics and molecular mechanics (QM / MM). The team also simulates the non-adiabatic dynamics of the molecular system in a semi-classical (surface hopping, Ehrenfest) or quantum (DD-vMCG) manner in order to obtain a complete and intuitive image of the electronic states and nuclear structures visited over time after excitation. Four axes are thus defined (i) dyes, (ii) photochromes, (iii) biological systems and (iv) attosecond science.


  • Carlo Adamo, Ilaria Ciofini et Aurélie Perrier (Paris Tech)  Institut de recherche Chimie Paris, équipe de Modélisation des Systèmes Complexes (link)
  • Benedetta Mennucci (université de Pise) DCCI “Dipartimento di Chimica e Chimica Industriale” Mennucci Research Group (link)
  • Boris Le Guennic (iSCR Rennes « Institut des sciences chimiques de Rennes ») UMR 6226, Chimie théorique inorganique groupe) (link)
  • Pierre-François Loos (LCPQ, UMR 5626, Université de Toulouse, Toulouse) (link)
  • Xavier Blase (Institut Néel, université de Grenoble-Alpes) équipe de Matière condensée théorique (link)
  • Olivier Siri, Simon Pascal (Université Aix-Marseilles) Laboratoire CiNAM, UMR 7325 Ingénierie moléculaire et matériaux fonctionnels (link)
  • Gilles Ulrich (ICPEES – Institut de Chimie et Procédés pour l’Énergie, l’Environnement et la Santé) (link)
  • Miroslav Medved, Simon Budzak (Matej Bel University, Banska Bystrica Slovaquie) (link)