Dr. Haobo Li appointed as Head of the Max Planck Partner Group at Nanyang Technological University
Led by Dr. Haobo Li, a new Max Planck Partner Group within the Theoretical Department of the Fritz Haber Institute of the Max Planck Society is being established at the School of Chemistry, Chemical Engineering and Biotechnology at Nanyang Technological University in Singapore. This initiative supports the groundbreaking research of this exceptional young scientist in catalysis and sustainable energy, while further deepening her close collaboration with the Fritz Haber Institute. The Fritz Haber Institute and the Max Planck Society will support Dr. Li in developing her Max Planck Partner Group into a dynamic hub within both the Singaporean and international scientific communities.
Dr. Li’s research focuses on accelerating the transition to sustainable energy systems by developing advanced catalytic materials for critical reactions such as CO₂ reduction, nitrogen fixation, and biomass upgrading. To address the complexity of catalyst design, her group will employ artificial intelligence (AI)-driven strategies that combine quantum chemistry, molecular dynamics, and machine learning (ML).
The project of the partner group aims to:
- Uncover the governing principles of catalytic behavior
- Design interpretable AI models for catalyst discovery.
- Enable automated analysis of spectroscopic data for mechanistic insights.
Dr. Li’s research integrates AI with energy chemistry to overcome the limitations of traditional methods, creating a digital framework to model catalytic processes, interpret large datasets, and accelerate discoveries, with significant scientific, technological, and societal impact.
Collaboration with FHI Theory Department
Dr. Li’s Max Planck Partner Group will closely cooperate with the Theory Department of Prof. Karsten Reuter at the Fritz Haber Institute, leveraging world-leading expertise in electronic structure theory, surface science, and multiscale modeling. Joint activities include co-developing AI-DFT pipelines, training ML potentials for interface dynamics, and creating a closed-loop framework linking first-principles modeling with automated experimental interpretation.
More about the Max Planck Partner Group Program
Max Planck Partner Groups, led by outstanding early-career MPI researchers returning to top institutions in their home countries, foster innovative, mutually beneficial collaborations. Established for five years, they support group building, international networking, and high-level research, with leaders formally appointed by the President of the Max-Planck-Gesellschaft.
