Xiang Sun

Xiang Sun is PhD Coordinator of Chemistry, an Associate Professor of Chemistry and Physics at NYU Shanghai, and a Global Network Associate Professor at NYU. Prior to joining NYU Shanghai, he was a postdoctoral research fellow at the University of Michigan, Ann Arbor. 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, 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).
• 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).

Education

• PhD, Chemistry
  Brown University