In November 2025, MDPI announced the launch of the inaugural Michele Parrinello Award. Created in celebration of the ongoing legacy of Professor Michele Parrinello, this special recognition celebrates the exceptional contributions of scholars working in the fields of computational physical science, encompassing physics, chemistry, and materials science.

Following a rigorous evaluation process, one individual was selected from a global pool of outstanding candidates: Professor Ursula Röthlisberger of École Polytechnique Fédérale de Lausanne (EPFL), Switzerland.

Professor Ursula Röthlisberger

In this article, we will explore the achievements of the inaugural Michele Parrinello Award laureate and introduce the individuals who contributed to the Award Evaluation Committee.

Who is Prof. Ursula Röthlisberger?

Professor Röthlisberger received her PhD from the University of Bern, Switzerland, in 1991. She then embarked on her postdoctoral research career, including a position in Professor Michele Parrinello’s research group at the Max Planck Institute, Germany, and also with Professor Michael L. Klein at the University of Pennsylvania, USA.

Following this, she became an associate professor of computational chemistry and biochemistry at EPFL. Today, she remains at EPFL as a full professor, and notably the Head of the Laboratory of Computational Chemistry and Biochemistry.

Prior to receiving the Michele Parrinello Award, she has been no stranger to international acclaim. Her extensive list of achievements includes being an elected Fellow of the American Association for the Advancement of Science and a member of the International Academy of Quantum Molecular Science.

Additionally, she is also a previous recipient of the Ruzicka Prize and the Dirac Medal (World Association of Theoretical and Computational Chemists).

Key contributions to computational science

A truly exceptional and deserving recipient, Professor Röthlisberger’s work demonstrates the foundational role of computational methods for modern science, with her research spanning quantum chemistry, molecular biology, materials science, and sustainable energy.

Her contributions to ab initio molecular dynamics and quantum mechanical/molecular mechanical (QM/MM) multiscale simulation methods are particularly noteworthy, providing rigorous computational frameworks for complex molecular processes across various scientific fields.

Most recently, her research has centred around the computational design and understanding of next-generation photovoltaic materials. Such work has revealed the fundamental mechanisms governing dye-sensitized and perovskite solar cells, providing insights that have helped guide the development of more efficient, stable, and sustainable solar energy technologies.

Professor Röthlisberger’s discoveries have been central to advancing the scientific understanding of molecular dynamics. Building on foundational ideas provided by early scholars such as Professor Parrinello, she has pioneered her own novel computational strategies to effectively investigate increasingly complex chemical and biological systems.

“Her innovative research has significantly advanced the predictive modelling 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.” – Professor Xin-Gao Gong, Award Committee Chair

Award Ceremony

Professor Röthlisberger will be presented with her award at the Michele Parrinello Award Ceremony. This will take place on 7 November 2026 at the Southern University of Science and Technology (SUSTech) in Shenzhen, China, as part of the 2026 MDPI Materials Science Conference.

You can find all updates on the official Michele Parrinello Award website.

Celebrating Michele Parrinello: honoring a pioneer, inspiring innovation

Professor Parrinello’s own transformative work has positioned him as a leading authority and inspiration to many in the field of computational science.

His role in the development of the Car–Parrinello method, alongside Roberto Car, stands as one of his most influential contributions to the field of molecular dynamics. Moreover, he is similarly celebrated for his role in the creation of the Parrinello–Rahman method, with Aneesur Rahman, and also his recent work in metadynamics.

Now with an award named in his honor, Professor Parrinello’s immense impact on modern science continues through the recognition of other scholars who have conducted similarly innovative and impactful research.

Award Evaluation Committee

The 2026 Michele Parrinello Award was evaluated through a rigorous review process conducted by an Award Evaluation Committee. This comprised a panel of internationally recognized experts whose expertise spans computational physical sciences, including physics, chemistry, and materials science.

The Committee’s Chair, Professor Xin-Gao Gong, is a leading academic in computational physical sciences and condensed matter physics. An elected member of the Chinese Academy of Sciences, his work continues to shape these fields, particularly through his contributions to materials theory and simulation.

Alongside Professor Xin-Gao Gong, the 2026 Award Committee includes six further members, including one anonymous member, who carefully considered all nominations. The panel included (listed in alphabetical order):

• Prof. Alessandro Laio, Scuola Internazionale Superiore di Studi Avanzati, Italy;
• Prof. Michiel Sprik, University of Cambridge, UK;
• Prof. David J. Srolovitz, the University of Hong Kong, China;
• Prof. Mark E. Tuckerman, New York University, USA;
• Prof. Su-Huai Wei, Eastern Institute of Technology, Ningbo, China.

Learn more about the Committee members and their research here.

MDPI Michele Parrinello Award

The MDPI Michele Parrinello Award was created to celebrate the significant contributions of senior academics in the field of computational physical sciences. This prestigious recognition carries a monetary prize of 50,000 EUR, along with a commemorative medal and certificate.

While the award exclusively accepts nominations for senior scientists, by boosting the profile of academics whose contributions have demonstrated measurable impact, the award seeks to inspire emerging scholars in their own pursuit of excellence and innovation in their fields.

MDPI supports scientific excellence

In its commitment to supporting researchers and rewarding scholarly excellence, MDPI also supports a range of journal-level and flagship awards including the Tu Youyou Award, Sustainability Awards, and more.

These awards serve as a source of inspiration and recognition for the talented individuals making outstanding achievements within their fields.

If you would like to learn more about the awards that MDPI offers, click here.