Vibrational Spectroscopy for Condensed Phase Systems and Interfaces

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In recent years, we have especially been interested in modelling of vibrational spectra for condensed phase systems. Besides studies for the inclusion of solvent effects in static calculations, we have focused on ab initio molecular dynamics as a tool to describe condensed phase systems and their dynamics at ambient conditions. Apart from the use of density functional theory embedding, we have, for instance, presented efficient computational approaches for Raman (optical activity) and sum frequency generation. Functional solvated molecules and ionic liquids have been studied together with the group of T. Bürgi (University of Geneva).

 

Selected Publications