PROFILPELAJAR.COM

Ursula Röthlisberger
Ursula Röthlisberger
	Röthlisberger speaks at the 11th European Conference on Theoretical and Computational Chemistry in 2018
Alma mater	University of Bern ; IBM Zurich
	Scientific career
Institutions	Ecole polytechnique fédérale de Lausanne ; University of Pennsylvania ; Max Planck Institute for Solid State Research ; IBM Zurich
Thesis	Strukturelle und elektronische Eigenschaften von Natriumcluster: Heterocluster aus den Gruppen 1 mit 14

Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne. She works on density functional theory using mixed quantum mechanical/molecular mechanical methods. She is an associate editor of the American Chemical Society Journal of Chemical Theory and Computation and a fellow of the American Association for the Advancement of Science.

Early life and education

Röthlisberger was born in 1964 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] She worked in IBM Zurich as a postdoc until 1992. Röthlisberger moved to the University of Pennsylvania to work with Michael L. Klein.^[2] In 1995 she moved to Germany and joined the group 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]

Research and career

Röthlisberger 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]

Röthlisberger 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] 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.^[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]

Advocacy and engagement

Röthlisberger supports young women scientists and is involved with mentoring of early career researchers.^[15] She contributed to the book A Journey into Time in Powers of Ten.^[16] She is involved with scientific art, which is regularly used on the journals in which she publishes.^[17]