Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

Accueil > Séminaires > 2011

Electronic structure simulation of nanosolvation clusters applications and development of reduced-scaling approaches

Daniel Lambrecht, University of California (Berkeley, USA)

Séminaire LCPQ

Salle de séminaire IRSAMC

Solvation effects play an important role in a wide range of applications such as the stabilization of transition structures or protein folding. For accurate simulations we therefore need an in-depth understanding of solvation. Here the investigation of nanodroplets yields valuable insights, since they contain molecules in different extremes of solvent environments, ranging from surface to bulk-like conditions. In our talk we give some examples of how the combination of electronic structure theory and experiment can elucidate solvation structure, dynamics and energetics. Since these calculations are very demanding in terms of computation time, we also show our recent developments for reduced-scaling approaches.