Assistant Professor 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
New Bund Campus: Room E621, 567 West Yangsi Road, Pudong New District, Shanghai 200124
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
- Zengkui Liu, Haorui Hu, Xiang Sun*, Multistate Reaction Coordinate Model for Charge and Energy Transfer Dynamics in the Condensed Phase, J. Chem. Theory Comput. 19, 7151-7170 (2023).
- Zhubin Hu, Zengkui Liu, Xiang Sun*, Effects of Heterogeneous Protein Environment on Excitation Energy Transfer Dynamics in the Fenna-Matthews-Olson Complex, J. Phys. Chem. B 126, 9271-9287 (2022)
- Zengkui Liu, Wen Xu, Mark E. Tuckerman*, Xiang Sun*, Imaginary-Time Open-Chain Path-Integral Approach for Two-State Time Correlation Functions and Applications in Charge Transfer, J. Chem. Phys. 157, 114111 (2022).
- 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).
- 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).