Ursula Röthlisberger

Röethlisberger was born in Solothurn.[1] She studied physical chemistry at the University of Bern. She earned her diploma under the supervision of Ernst Schumacher in 1988.[2] She joined IBM Research – Zurich as a doctoral student with Wanda Andreoni.[2] Her thesis was completed in collaboration with She worked in IBM Zurich as a postdoc from until 1992. Röethlisberger moved to the University of Pennsylvania to work with Michael L. Klein.[2] In 1995 she moved to Germany and joined the laboratory of Michele Parrinello at the Max Planck Institute for Solid State Research.[2] Together they used the Car-Parrinello method to study nanoscale clusters of silicon.[3]

Röethlisberger was appointed assistant professor at ETH Zurich in 1996.[2] She was the first woman to win the Swiss Federal Institute of Technology at Zurich Ruzicka Prize in 2001.[4] She joined École Polytechnique Fédérale de Lausanne as an associate professor in 2002 and was made full professor in 2009.[2] In 2005 she was the first woman to be awarded the World Association of Theoretical and Computational Chemists Dirac Medal.[5]

Röethlisberger works on density functional theory, extending the Car-Parrinello method to include QM/MM simulations in a code called CPMD.[6] [7] QM/MM systems treat the electronically active part of a molecular structure as a quantum mechanical system, whereas the rest of the molecule is treated classically using molecular mechanics.[8] She uses her hybrid Car–Parrinello systems to study enzymatic reactions to design biomimetic compounds.[8] Röethlisberger 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.[8] She has used her simulations for several different applications, including the design of new materials for photovoltaics and exploring the operational mechanisms of chemotherapy.[9][10][11] In 2017 she demonstrated that taking Auranofin whilst on RAPTA-T enhances the activity of the anti-cancer drug.[12][13]

She teaches classes in Monte Carlo simulations and molecular dynamics.[14]

• 2001 Swiss Federal Institute of Technology at Zurich Ruzicka Prize[4]
• 2004 World Association of Theoretical and Computational Chemists Dirac Medal[5]
• 2015 European Chemical Society (EuChemS) Lecture Award[8]
• 2015 International Academy of Quantum Molecular Science Member[18]
• 2016 The Swiss Foundation for the Doron Prize[19][20]
• 2018 American Association for the Advancement of Science Fellow[21]