Assistant Professor of Chemistry at NYU Shanghai
Office Phone: (+86) 21-2059 6163
Pudong Campus: Room 1262-1, NYU Shanghai, 1555 Century Avenue, Shanghai 200122
Zhongbei Campus: Room 169, Geography Building, ECNU, 3663 Zhongshan Road North, Shanghai 200062
Xiang Sun received his B.S. in chemical physics from University of Science and Technology of China in 2008 and his Ph.D. in chemistry from Brown University in 2014. He did his postdoctoral research at the University of Michigan from 2014 to 2017. He is now an assistant professor of chemistry at NYU Shanghai.
Professor Sun is interested in photo-induced chemical dynamics in complex molecular systems such as liquid solutions, surfaces, biological systems, and nanomaterials. A fundamental goal is to obtain a molecular-level understanding of how electronic and vibrational excitation influence the mechanisms, outcomes, and spectroscopic signatures of chemical dynamics in the condensed phase. 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 mixed quantum-classical and semiclassical methods for dynamics following molecular excitation with the help of statistical mechanics, electronic structure theories, and the path integral formalism. Having an insight into the many-body dynamics helps us learn the molecular lessons of ultrafast nonlinear spectroscopies and gain a deeper understanding of charge and energy transfer dynamics in light-harvesting molecules and organic photovoltaic materials.
Areas of Research
Theoretical Chemistry, Quantum Dynamics, Statistical Mechanics, Ultrafast Spectroscopy, Machine Learning
Ph.D. in chemistry, Brown University, 2014
M.A. in chemistry, Brown University, 2010
B.S. in chemical physics, University of Science and Technology of China, 2008
- Xiang Sun, Pengzhi Zhang, Yifan Lai, Kyle L. Williams, Margaret S. Cheung, Barry D. Dunitz, Eitan Geva, Computational Study of Charge-Transfer Dynamics in the Carotenoid–Porphyrin–C60 Molecular Triad Solvated in Explicit Tetrahydrofuran and Its Spectroscopic Signature, J. Phys. Chem. C 122, 11288-11299 (2018).
- Alexei A. Kananenka, Xiang Sun, Alexander Schubert, Barry D. Dunietz and Eitan Geva, A Comparative Study of Different Methods for Calculating Electronic Transition Rates, J. Chem. Phys. 148, 102304 (2017).
- Xiang Sun and Eitan Geva, Nonequilibrium Fermi’s Golden Rule Charge Transfer Rates via the Linearized Semiclassical Method, J. Chem. Theory Comput. 12, 2926-2941 (2016).
- Xiang Sun and Eitan Geva, Equilibrium Fermi’s Golden Rule Charge Transfer Rate Constants in the Condensed Phase: The Linearized Semiclassical Method vs Classical Marcus Theory, J. Phys. Chem. A 120, 2976-2990 (2016).
- Xiang Sun, Branka M. Ladanyi, and Richard M. Stratt, Effects of Electronic-state-dependent Solute Polarizability: Application to Solute-Pump/Solvent-Probe Spectra, J. Phys. Chem. B, 119, 9129-9139 (2015).
- Xiang Sun and Richard M. Stratt, How a Solute-Pump/Solvent-Probe Spectroscopy Can Reveal Structural Dynamics: Polarizability Response Spectra as a Two-dimensional Solvation Spectroscopy, J. Chem. Phys. 139, 044506 (2013).