Assistant Professor of Chemistry at NYU Shanghai
Email: xiang.sun@nyu.edu
Lab Group: https://wp.nyu.edu/
Pudong Campus: Room 1262-1, NYU Shanghai, 1555 Century Avenue
Zhongbei Campus: Room 169, Geography Building, ECNU, 3663 Zhongshan North Road
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 developing theoretical and computational methods for modeling chemical dynamics in complex molecular systems such as liquids, surfaces, biological molecules, and nanomaterials. A fundamental 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. 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. The Sun group is focused on developing mixed quantum-classical and semiclassical approaches for nonadiabatic dynamics with the help of the path integral formalisms, electronic structure theories, and statistical mechanics. These approaches will allow us to gain a deeper understanding of charge and energy transfer dynamics in light-harvesting complexes and organic photovoltaic materials. Having an insight into the quantum dynamics would also help us understand the molecular lessons of nonlinear ultrafast spectroscopies.
Areas of Research
Theoretical Chemistry, Quantum Dynamics, Statistical Mechanics, Ultrafast Spectroscopy
Education
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
Selected Publications
- 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 (2018).
- 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).