Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne.

[2] In 1995 she moved to Germany and joined the group of Michele Parrinello at the Max Planck Institute for Solid State Research.

[5] Röthlisberger works on density functional theory, extending the Car-Parrinello method to include QM/MM simulations in a code called CPMD.

[8] Röthlisberger has also expanded QM/MM to include ground to excited state transitions, making it possible to predict photoinduced charge separation and electron transfer.

[8] She also works on ab initio simulations of biological systems, and has added the Van der Waals interactions of macromolecules to density functional theory.