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

• Dominikus Brian, Xiang Sun*, Linear-Response and Nonlinear-Response Formulations of the Instantaneous Marcus Theory for Nonequilibrium Photoinduced Charge Transfer, J. Chem. Theory Comput. 17, 2065-2079 (2021)

• 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)

• Zhubin Hu, Zhengqing Tong, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun*, Photoinduced Charge Transfer Dynamics in Carotenoid-Porphyrin-C60 Triad via the Linearized Semiclassical Nonequilibrium Fermi’s Golden Rule, J. Phys. Chem. B 124, 9579-9591 (2020)

• Zhengqing Tong, Xing Gao, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun*, Charge Transfer Rate Constants for the Carotenoid-Porphyrin-C60 Molecular Triad Dissolved in Tetrahydrofuran: The Spin-Boson Model vs. The Linearized Semiclassical Approximation, J. Chem. Phys. 153, 044105 (2020)

• Zhengqing Tong, Pablo E. Videla*, Kenneth A. Jung, Victor S. Batista, Xiang Sun*, Two-dimensional Raman Spectroscopy of Lennard-Jones Liquids via Ring-Polymer Molecular Dynamics, J. Chem. Phys. 153, 034117 (2020)

Education

• PhD, Chemistry
  Brown University