Modeling at the molecular level | LIPhy - Université Grenoble Alpes

We are interested in the physical chemistry of various systems at the nanoscopic, mesoscopic and material scales, from the point of view of equilibrium thermodynamics or dynamic mechanisms leading to equilibrium.

The questions addressed include fundamental problems in cluster physics such as gas-phase microsolvation, mechanisms of bacterial core formation, and adsorption and transport in nanoporous media. A particularly important issue in this work is the knowledge of interactions between constituents, which can be addressed by explicitly considering the electronic structure, conventional force fields at the atomic level of description, or even coarse-grained models in which the molecular structure is simplified. We seek as much as possible to compare our results with experimental measurements, which often pushes the accuracy requirements of the underlying models.

Structure, dynamics and spectroscopy of nanoscale molecular structures (molecular clusters, nanoalloys, ...) (F. CALVO)
Adsorption and transport properties of simple or complex fluids confined in nanoporous materials (B. COASNE)
Dynamics of coarse-grained DNA and DNA-protein interactions (M. JOYEUX)