Sai Duan
duansai@fudan.edu.cn
Education
2008-2012 Ph.D. Degree in Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Sweden
2004-2011 Ph.D. Degree in Physical Chemistry, Xiamen University
2000-2004 Bachelor's Degree in Chemistry, Xiamen University
Experience
2024-Present Scientist, Hefei National Laboratory
2019-Present Young Researcher, Fudan University
2018-2019 Assistant Researcher, Fudan University
2016-2018 Researcher, KTH Royal Institute of Technology, Sweden
2016-2018 Researcher, KTH Royal Institute of Technology, Sweden
Overview of Academic Research
Dr. Duan’s research interest is the systematic study of theory for super-high spatial resolution spectroscopies and surface/interface structure, for resolving the limitations of conventional spectroscopic theories in describing super-high spatial resolution optical and electric responses and addressing the time-scale challenges in conventional surface/interface simulations.
His major achievements include:
* Established a comprehensive theoretical framework for super-high spatial resolution optical response that can accurately describe the localized optical electric field, magnetic field, spatial distribution (angular momentum), and momentum characteristics, as well as their interactions with molecules.
* Developed an advanced simulation framework that treats tip and substrate effects at the same level for super-high spatial resolution electric techniques.
* Developed an efficient kinetic Monte Carlo algorithm capable of simulating systems involving millions of atoms over reaction timescales of hours at the full atomistic level.
Research Directions/Fields:
Theories for Super-High Spatial Resolution Spectroscopies
Large-Scale Simulations for Surface and Interface Structure
Major Honors and Awards
2019 Chinese Chemical Society Tang Ao-Chin Youth Award on Theoretical Chemistry
Representative Publications
1. Shi, W. et al. Ultrastable supported oxygen evolution electrocatalyst formed by ripening-induced embedding. Science 387, 791–796 (2025).
2. Fang, S. et al. Direct characterization of shear phonons in layered materials by mechano-Raman spectroscopy. Nat. Photon. 17, 531–537 (2023).
3. Li, C.-Y. et al. Observation of inhomogeneous plasmonic field distribution in a nanocavity. Nat. Nanotechnol. 15, 922–926 (2020).
4. Duan, S. et al. Identification of Water Hexamer on Cu(111) Surfaces. J. Am. Chem. Soc. 142, 6902–6906 (2020).
5. Duan, S. et al. Optomagnetic Effect Induced by Magnetized Nanocavity Plasmon. J. Am. Chem. Soc. 141, 13795–13798 (2019).
6. Duan, S. et al. Theoretical Modeling of Plasmon-Enhanced Raman Images of a Single Molecule with Subnanometer Resolution. J. Am. Chem. Soc. 137, 9515–9518 (2015).
7. Duan, S. et al. A General Framework of Scanning Tunneling Microscopy Based on Bardeen’s Approximation for Isolated Molecules. JACS Au 3, 86–92 (2023).
8. Qiu, F. et al. Optical Images of Molecular Vibronic Couplings from Tip-Enhanced Fluorescence Excitation Spectroscopy. JACS Au 2, 150–158 (2022).
9. Zhu, Y. et al. Reconstructing Pristine Molecular Orbitals from Scanning Tunneling Microscope Images via Artificial Intelligence Approaches. JACS Au 5, DOI: 10.1021/jacsau.5c00310 (2025).
10. Duan, S. et al. Visualization of Vibrational Modes in Real Space by Tip-Enhanced Non-Resonant Raman Spectroscopy. Angew. Chem. Int. Ed. 55, 1521–3773 (2016).