Presentation of the team

The “Theory and Modeling” team is dedicated to Theoretical and Computational Chemistry, thus coming under section 13 of the CoNRS and sections 28 and 30 of the CNU (Comité National des Universités). We are experts in quantum chemistry and molecular dynamics simulations at different scales of representation, such as ab initio, classical, mixed and coarse grain. In summary, our job as dynamicians is to manipulate atoms and molecules, to observe their movements and to analyze these movements in order to obtain information about the properties of matter. We apply these dynamics to various domains, such as gas-phase molecules and aggregates, liquids and (bio)molecules immersed in these liquids, heterogeneous solid/liquid and air/liquid interfaces (including electrolytes and organic molecules ), as well as biomolecules passing through nanopores. The main properties we are interested in are structure, dynamics and transport, chemical reactivity and spectroscopies.



Expertise

Theoretical and Computational Chemistry

Expert in Molecular Dynamics (MD) simula- tions, ab initio (DFT) and classical (Cl-MD) representations. Methods: Time Dependent DFT-MD (TD-DFT-MD), DFT-MD (AIMD), ClMD & mixed QM-Cl MD, including force field developments, and mesoscopic representations.

Expert in theoretical vibrational spectroscopy

direct modeling of vibrational anharmonic signals from DFT-MD simulations in the gas phase (IR-PD, IR-MPD, IR-UV ion dip/THz-IR), in the liquid phase (IR, Raman, difference THz-IR), at solid/liquid and air/liquid interfaces (non- linear SFG, phase resolved SFG, time-dependent SFG, multi-dimensional 2D-SFG)

Bi-disciplinary research

Coupling theoretical and computational chemistry with graph theory and artifical intelligence (AI).

Others expertises

Chemical reactivity (gas phase and condensed phase), thermodynamics



Collaborations

    • P. d’Angelo (Univ Rome, Italie)
    • K. Asmis (Univ Leipzig, Allemagne)
    • E. Backus (MPI for Polymers, Allemagne)
    • S. Bonella (CECAM, Suisse)
    • E. Borguet (Temple Univ, USA),
    • W.L. Hase (Texas Tech Univ, USA)
    • M. Havenith (Univ Bochum, Allemagne)
    • J.M. Lisy (Univ of Illinois at Urbana Champaign, USA)
    • E. Martinez-Nunez (Univ de Santiago de Compostela, Espagne)
    • B. Mennucci (Univ Pisa, Italie)
    • A.M. Rijs & J. Oomens (Univ Radboud, Pays-Bas)
    • Y.R. Shen (Univ of California at Berkeley, USA)
    • K. Song (Korea National University of Education, Corée du Sud)
    • M. Sulpizi (Univ Mainz, Allemagne)
    • M. Yanez (Univ Autonoma Madrid, Espagne).
    • L'ILM Institut Lumière Matière de l’Université de Lyon
    • ICGM de l’Université de Montpellier
    • GDR nationaux :
      • GDR EMIE 
      • GDR ModMat (activités matériaux et interfaces de l’équipe), GDR SolvATE
      • GDR Réseau Français de Chimie Théorique RFCT
    • Le bureau régional Ile-de France de la Société Française de Chimie.
    • Laboratoire PASTEUR du département de Chimie de l’ENS Paris
    • IMPMC de Paris Sorbonne Université (ex UPMC) 
    • LRS de Paris-Sorbonne Universités
    • La Maison de la Simulation à Saclay
    • Chimie-ParisTech de Paris Sciences et Lettres
    • LabEx Charm3at
    • Département de Chimie de l’Université Paris-Saclay
    • La Fédération CPPS de Chimie-Physique de Paris-Saclay.
    • ICMMO et LCP de l’Univ Paris-Sud Orsay 
    • PMC de l’Ecole Polytechnique 
    • DAVID de l’Université Versailles Saint Quentin