My research activity is focused on developing and implementing dynamical methods to study chemical reactivity and spectroscopies.

My currently active research interests are:

  • Nuclear Quantum Effects in Chemical Reactivity
    • We are interested in studying how nuclear quantum effects will modify chemical reactivity in dynamical simulations. In particular we focus on uni- and bi-molecular gas phase reactivity. Under study are how methods like Quantum Thermal Bath and Ring Polymer MD can be used to adress such reactions. Developments based on these approaches are under consideration as well as their applications. This is part of a collaborative project with Fabio Finocchi group at INSP under the sponsorship of the Institut des Sciences de Calcul et des Données at Sorbonne Université.

  • Chemical Dynamics for Collision Induced Dissociation Reactivity
    • We develop approaches based on dynamics for theoretical mass spectrometry. In particular, by means of chemical dynamics it is possible study the reactivity induced by ion-atom/molecule collision in the gas phase, related to MS/MS experiments. Dynamics is aimed to provide energy transfer and non-statistical reactivity. We study small organic molecules (at MP2 or DFT level) and larger biological molecules (by using semi-emirical Hamiltonians).

  • Modeling Spectroscopy and Reactivity under Vibrational Strong Coupling
    • We are interested in understanding how vibrational strong coupling, notably in Fabry-Perot cavities, are able to modify molecular vibrational properties and also reaction kinetics. This is part of the MoMaVSC ANR project in collaboration with R.Vuilleumier (ENS-Paris).

  • Bi-molecular Collisions for Astrochemistry
    • We are interested in understanding how complex organic molecules detected in space are formed under astrophysical conditions. In particular, we study ion-molecule collisions in the gas phase by chemical dynamics simulations. The way these molecules were formed, preserved and brought by astronomical objects is related to the origin of life question (in particular the panspermia hypothesis).

  • Actinoids and Lanthanoids Solvation
    • We have developed physically based sets of polarizable potentials for molecular dynamics simulations of lanthanoid and actinoid ions. We are interested in studing structural and dynamical properties of actinoid and lanthanoid ions in liquid phase (water and organic solvents) free or complexed (carbonates, silicates, etc …). Our simulations can better understand and interpret several experiments (EXAFS, XANES, TRFLS, conductivity, etc …).

  • Semi-classical Dynamics for Spectroscopy
    • We are interested in evaluating semi-classical correction to spectroscopic signals issued from molecular dynamcis simulations. In particular we arestudying Fermi resonances and (resonance) Raman spectroscopy.

  • Developing Computational Tools
    • We use and develop different dynamical codes: (i) VENUS with different couplings with QM codes for chemical dynamics; (ii) MDVRY for developing polirazable force fields for very heavy metals in water; (iii) different in-house codes for chemical kinetics; (iv) chemical dynamics tools based on graph theory.

    Overview of a past research ANR international program with USA (NSF) DynBioReact
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