21st Century - Chemistry

Ursula Röthlisberger

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]

Awards and honours

  • 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]


  1. ^ “Ursula Röthlisberger”people.epfl.ch. Retrieved 2019-04-25.
  2. Jump up to:a b c d e f “Prof. Ursula Roethlisberger – LCBC”. Retrieved 2019-04-25.
  3. ^ Röthlisberger, Ursula; Andreoni, Wanda; Parrinello, Michele (1994-01-31). “Structure of nanoscale silicon clusters”Physical Review Letters72 (5): 665–668. Bibcode:1994PhRvL..72..665Rdoi:10.1103/PhysRevLett.72.665PMID 10056492.
  4. Jump up to:a b swissinfo.ch, S. W. I.; Corporation, a branch of the Swiss Broadcasting (20 December 2001). “Woman wins a top chemistry prize”SWI swissinfo.ch. Retrieved 2019-04-25.
  5. Jump up to:a b “Dirac – medal”watoc.net. Retrieved 2019-04-25.
  6. ^ Papageorgiou, Nik (March 14, 2016). “Ursula Röthlisberger wins 2016 Doron Prize”.
  7. ^ “The Code — CPMD.org”cpmd.org. Retrieved 2019-04-25.
  8. Jump up to:a b c d e “EuChemS Lecture Award 2015”EuChemS. 2017-07-19. Retrieved 2019-04-25.
  9. ^ “‘Metal’ drugs to fight cancer”ScienceDaily. Retrieved 2019-04-25.
  10. ^ “The RNA that snips and stitches RNA”ScienceDaily. Retrieved 2019-04-25.
  11. ^ Galileo, Redazione (2018-07-05). “Spliceosoma, il sarto che taglia e cuce l’informazione genetica”Galileo (in Italian). Retrieved 2019-04-25.
  12. ^ “Positive Nebenwirkung: Bessere Krebstherapie dank extra Kick durch Anti-Rheuma-Mittel”az Aargauer Zeitung (in Swiss High German). Retrieved 2019-04-25.
  13. ^ www.20min.ch, www 20minutes ch, 20 Minutes, 20 Min (30 March 2017). “Combiner deux médics pour tuer les tumeurs”20 Minutes (in French). Retrieved 2019-04-25.
  14. ^ “Molecular Dynamics and Monte Carlo Simulations – LCBC”. Retrieved 2019-04-25.
  15. ^ “Professor Dr Ursula Röthlisberger”doron. Retrieved 2019-04-25.
  16. ^ Garry, Anna; Feurer, Thomas (2016-03-23). A Journey into Time in Powers of Ten. vdf Hochschulverlag AG. ISBN 9783728137524.
  17. ^ “LCBC Covers – LCBC”. Retrieved 2019-04-25.
  18. ^ “Ursula Röthlisberger elected to the International Academy of Quantum Molecular Sciences :: NCCR MUST”www.nccr-must.ch. Retrieved 2019-04-25.
  19. ^ “Ursula Röthlisberger received the Doron Prize 2016 – Prizes and awards – News – nccr-marvel.ch :: NCCR MARVEL”nccr-marvel.ch. Retrieved 2019-04-25.
  20. ^ Marks, Bernard (10 March 2016). “ZUG: Ein Preis für die Wohltätigkeit”Luzerner Zeitung (in German). Retrieved 2019-04-25.
  21. ^ “Ursula Röthlisberger received a distinction by the American Association for the Advancement of Science :: NCCR MUST”www.nccr-must.ch. Retrieved 2019-04-25.

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