Ursula Röthlisberger is a Professor at the Institute of Chemical Sciences and Engineering at EPFL, Switzerland, where she leads the Laboratory of Computational Chemistry and Biochemistry. Her research pertains to the development and application of advanced computational methods for molecular simulation, spanning quantum chemistry, molecular biology, materials science, and energy-related applications.
Her work has made pioneering contributions to ab initio molecular dynamics and quantum mechanical/molecular mechanical (QM/MM) multiscale simulation methods, providing rigorous computational frameworks for investigating complex molecular processes across different scientific fields. She has developed and applied innovative computational approaches that have become important tools for studying molecular processes and guiding scientific discovery.
A major focus of Professor Röthlisberger's recent research has been the computational design and understanding of next-generation photovoltaic materials. Through close collaborations with experimental researchers worldwide, she has revealed fundamental mechanisms governing dye-sensitized and perovskite solar cells, providing insights that have guided the development of more efficient, stable, and sustainable energy materials.
Professor Röthlisberger is an elected Fellow of the American Association for the Advancement of Science (AAAS), a member of the International Academy of Quantum Molecular Science, and a recipient of the Dirac Medal of the World Association of Theoretical and Computational Chemists (WATOC) and the Ruzicka Prize.

"Professor Ursula Röthlisberger has been recognized by the 2026 Michele Parrinello Award Committee as an exceptional leader in computational chemistry and molecular simulation. Her innovative research has significantly advanced the predictive modeling of complex chemical and biological systems and has created lasting impact across multiple scientific disciplines. Through her outstanding scientific achievements, dedication to education, and leadership in the international research community, she has played a vital role in shaping the development of modern computational science."—Prof. Dr. Xin-Gao Gong, Chair of the Award Committee