Open-access scholarly publisher MDPI has named Professor Ursula Röthlisberger of the École Polytechnique Fédérale de Lausanne (EPFL) as the recipient of the 2026 Michele Parrinello Award, recognizing a career that has helped redefine how scientists simulate molecules, materials, and biological systems. The award honors researchers whose work has advanced computational physical sciences, a field increasingly central to the development of medicines, clean-energy technologies, and next-generation materials.
Röthlisberger, Professor of Computational Chemistry and Biochemistry at EPFL, has been recognized for pioneering contributions to ab initio molecular dynamics and quantum mechanical/molecular mechanical, or QM/MM, simulation methods. These approaches allow researchers to study chemical systems by combining highly accurate quantum-mechanical calculations with larger-scale molecular models. The result is a powerful computational framework for examining molecular reactions and materials whose complexity would be impossible to capture using a single modeling technique.
“I am deeply honored to receive this award, which bears the name of one of my long-time mentors and most inspiring role models,” Röthlisberger said. “To me, this distinction represents far more than personal recognition—it is a wonderful affirmation of the scientific contributions that I have been privileged to make, together with outstanding students, postdoctoral researchers, collaborators, and colleagues, throughout my career.”
Established by MDPI in 2025, the Michele Parrinello Award commemorates the scientific legacy of Professor Michele Parrinello, whose work transformed atomistic simulation and molecular dynamics. The award carries a prize of 50,000 euros and is intended to recognize researchers whose discoveries have produced lasting advances in computational science. Parrinello’s influence is particularly evident in methods that enable scientists to predict how atoms move, bonds form and break, and complex molecular structures change over time.
Röthlisberger’s research has helped extend these computational tools to problems spanning quantum chemistry, molecular biology, materials science, and sustainable energy. In QM/MM simulations, the chemically active region of a system—such as a reaction site, catalytic center, or biological active site—is treated using quantum mechanics, while the surrounding environment is represented with a less computationally demanding molecular-mechanics model. This multiscale strategy makes it possible to investigate realistic systems containing thousands of atoms without sacrificing a detailed description of the chemistry taking place at the center.
A major focus of her recent work has been the computational design and analysis of photovoltaic materials. Working with experimental researchers around the world, Röthlisberger has investigated the mechanisms governing dye-sensitized solar cells and perovskite solar cells. Her simulations have provided insight into how light is absorbed, how electrons and positive charge carriers move through a material, and how structural defects or chemical reactions can limit device performance. Such information can help researchers design solar cells that are more efficient, durable, and environmentally sustainable.
Perovskite solar cells have attracted intense scientific interest because they can be manufactured using relatively low-temperature processes and have achieved remarkable improvements in efficiency in a short period. However, their long-term stability and sensitivity to moisture, heat, light, and structural imperfections remain major challenges. Computational chemistry can reveal atomic-scale degradation pathways that are difficult to observe directly, allowing experimental teams to test targeted strategies for protecting the materials and extending their operating lifetimes.
Professor Xin-Gao Gong, chair of the Michele Parrinello Award Committee, described Röthlisberger 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,” Gong said. He added that her scientific achievements, commitment to education, and leadership in the international research community have contributed significantly to the development of modern computational science.
The award adds to Röthlisberger’s international distinctions. She is an elected Fellow of the American Association for the Advancement of Science, a member of the International Academy of Quantum Molecular Science, and a recipient of the Dirac Medal from the World Association of Theoretical and Computational Chemists and the Ruzicka Prize. Through the Michele Parrinello Award, MDPI is highlighting not only an individual career but also the growing role of simulation in solving urgent scientific problems. As computational methods become more accurate and increasingly connected to laboratory experiments, they are turning previously invisible molecular events into actionable knowledge for energy, biology, and materials innovation.
Subject of Research: Computational chemistry, molecular simulation, quantum mechanical/molecular mechanical methods, photovoltaic materials, and sustainable energy.
Web References: MDPI; Michele Parrinello Award
Image Credits: MDPI
Keywords
Ursula Röthlisberger, Michele Parrinello Award, MDPI, computational chemistry, molecular simulation, quantum chemistry, QM/MM, ab initio molecular dynamics, perovskite solar cells, dye-sensitized solar cells, photovoltaic materials, sustainable energy, materials science, EPFL
Tags: ab initio molecular dynamicsbiological systems simulationchemical reactions computational modelingcomputational chemistry and biochemistryComputational physical sciencesEPFL researcher recognitionmaterials modeling and simulationMDPI scientific awardsMichele Parrinello Award 2026molecular dynamics simulationnext-generation materials developmentquantum mechanical/molecular mechanical (QM/MM) methods
