Assistant Professor of Chemistry, NYU Shanghai
Graduate Coordinator of Chemistry, NYU Shanghai
Global Network Assistant Professor, Department of Chemistry, NYU
Adjunct Professor, State Key Laboratory of Precision Spectroscopy, East China Normal University
Email: xiang.sun@nyu.edu
Lab Group: https://wp.nyu.edu/xiangsun
Pudong Campus: Room 1262-1, NYU Shanghai, 1555 Century Avenue, Pudong New Area, Shanghai 200122
Office Phone: (+86) 21-2059 6163
Zhongbei Campus: Room 287, Geography Building, ECNU, 3663 Zhongshan Road North, Putuo Area, Shanghai 200062
Office Phone: (+86) 21-2059 5990
Xiang Sun is an Assistant Professor of Chemistry 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 (MD) 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, Molecular Dynamics, Quantum Dynamics, Statistical Mechanics, Charge and Energy Transfer, Ultrafast Spectroscopy, Energy Materials
Selected 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).