Welcome to our home page. We use computational methods based on quantum and classical mechanics to investigate the reactivity and the behavior of atoms, molecules, and materials. We explore the quantum dynamics of electrons in the context of spectroscopy and transport, with the help of time-dependent density functional theory. We also study the properties of water and other fluids at interfaces or under confinement. To this end we use classical and first-principles molecular dynamics, often combining density functional theory with continuum or classical-mechanics representations to model molecular or extended systems in complex environments. One of our fundamental interests is the development and optimization of the simulation methods that we use.
At the same time, we work in close collaboration with groups devoted to experimental research in the Department of Chemistry and in other centers. They often find problems requiring an answer at the molecular level, which is sometimes very hard to address with tools other than computer simulation.