Xiang Sun

Xiang Sun is an Assistant Professor of Chemistry at NYU Shanghai and a Global Network Assistant Professor in the Department of Chemistry at NYU. Prior to joining NYU Shanghai, he was a postdoctoral research fellow at the University of Michigan. He holds a PhD in Chemistry from Brown University and a BS in Chemical Physics from the University of Science and Technology of China.

Professor Sun is interested in developing theoretical and computational methods for modeling chemical dynamics in complex molecular systems such as liquids, surfaces, biological molecules, and nanomaterials. His main goal is to obtain a molecular-level understanding of how electronic and vibrational excitation can influence the mechanisms and outcomes of chemical reactions at the atomistic level. 

Select Publications

• 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). 
• Zengkui Liu, Zailing Song, Xiang Sun*, All-Atom Photoinduced Charge Transfer Dynamics in Condensed Phase via Multistate Nonlinear-Response Instantaneous Marcus Theory, J. Chem. Theory Comput. 20, 3993-4006 (2024).
• 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).
• Tao Wang, Zhubin Hu, Xiancheng Nie, Linkun Huang, Hui Miao, Xiang Sun*, Guoqing Zhang*, Thermochromic Aggregation-Induced Dual Phosphorescence via Temperature-Dependent sp3-Linked Donor-Acceptor Electronic Coupling, Nat. Commun. 12, 1364 (2021). 

Education

• PhD, Chemistry
  Brown University