Topics of interest

Developement and hosting of the deMonNano code

Methodological developments for the Density Functional based Tight Binding method :

• Corrections to descibe intermolecular interactions in particular coulomb and dispersion interactions
• Treatement of charge resonance states in cationic molecular clusters, ground and excited states
• Developement of an hybrid DFTB/FF scheme to model Argon matrices effects
• Improvement of the computational efficiency through the use of sparse matrices

Applications :

• Silver and Gold nanoclusters : parameterization and evidence for cavities in medium sized clusters
• Modelling PAH interaction with water molecules for atmospherical purposes
• Modelling PAH and PAH clusters of astrophysical interest

For a more complete view of my activities, you can download my Habilitation à Diriger des Recherches : Propriétés d’agrégats atomiques et moléculaires Modélisation et simulation