Associate Professor of Chemistry and Physics, NYU Shanghai
Graduate Coordinator of Chemistry, NYU Shanghai
Global Network Associate Professor, Department of Chemistry, Faculty of Arts and Science, NYU
Adjunct Professor, School of Physics, East China Normal University
Email: xiang.sun@nyu.edu
Group Website: https://xiangsunlab.github.io/
New Bund Campus: Room E621, 567 West Yangsi Road, Pudong New District, Shanghai 200124
Office Phone: (+86) 21-2059 6163
Zhongbei Campus: Room 287, Geography Building, ECNU, 3663 Zhongshan Road North, Putuo Area, Shanghai 200062
Xiang Sun is an Associate Professor of Chemistry and Physics at NYU Shanghai. Prior to joining NYU Shanghai, he was a postdoctoral research fellow at the University of Michigan, Ann Arbor, and a visiting scholar at the University of California, San Diego. He holds a Ph.D. in Chemistry from Brown University and a B.S. in Chemical Physics from the University of Science and Technology of China (USTC).
Professor Sun is interested in quantum dynamics in condensed-phase systems, such as liquid solutions, surfaces, biological macromolecules, and energy-conversion nanomaterials. A fundamental goal of his research is to obtain a molecular-level understanding of how electronic and vibrational excitation influence the mechanisms, outcomes, and spectroscopic signatures of dynamics in these complex molecular systems. Since electronic and vibrational relaxation usually has a quantum nature, it is highly desirable to have methods that accurately describe the relevant quantum dynamical effects, while still being computationally feasible for large-scale systems like classical methods do. The Sun group is focused on developing semiclassical and mixed quantum-classical methods from classical molecular dynamics techniques for understanding dynamics following molecular excitation with the help of statistical mechanics, quantum chemistry, and Feynman's path integral formalism. Having an insight into the many-body dynamics helps us learn the molecular lessons of ultrafast spectroscopies and gain a deeper understanding of charge and energy transfer dynamics in light-harvesting biomolecules and organic photovoltaic materials.
Areas of Research
Theoretical Chemical Physics, Quantum Dynamics, Statistical Mechanics, Charge and Energy Transfer, Ultrafast Spectroscopy, Energy Materials, Machine Learning
Selected Publications
- Zengkui Liu, Hao Zeng, Xiang Sun*, Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed Phase, J. Chem. Theory Comput. 21, 12393-12442 (2025).
- Hao Zeng, Xiang Sun*, Data-Driven versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics, Commun. Comp. Chem. 7, 217-225 (2025).
- Zengkui Liu, Xiang Sun*, Direct All-Atom Nonadiabatic Semiclassical Simulations for Electronic Absorption Spectroscopy of Organic Photovoltaic Chromophore in Solution, J. Phys. Chem. Lett. 16, 4463-4473 (2025).
- Hao Zeng, Yitian Kou, Xiang Sun*, How Sophisticated Are Neural Networks Needed to Predict Long-Term Nonadiabatic Dynamics? J. Chem. Theory Comput. 20, 9832-9848 (2024).
- Zhubin Hu, Zengkui Liu, Xiang Sun*, Effects of Heterogeneous Protein Environment on Excitation Energy Transfer Dynamics in the Fenna-Matthews-Olson Complex, J. Phys. Chem. B 126, 9271-9287 (2022).
- Zhubin Hu, Xiang Sun*, All-Atom Nonadiabatic Semiclassical Mapping Dynamics for Photoinduced Charge Transfer of Organic Photovoltaic Molecules in Explicit Solvents, J. Chem. Theory Comput. 18, 5819-5836 (2022).