We study quantum and classical dynamics in the condensed phase such as structural dynamics of liquids, charge and energy transfer in light-harvesting complexes, organic photovoltaic and luminescent materials, and biological systems. Our goal is to obtain a molecular-level understanding of the fundamental processes underlying the quantum dynamics that could, in turn, be used to harness molecular excitations in nanoscale environments. For example, a question we ask is what can we really learn about light-harvesting molecules from ultrafast nonlinear spectroscopies. Also, in order to capture important quantum effects in charge and energy transfer processes, we develop practical quantum dynamical methods for complex systems using a flexible, rigorous, and unifying path integral-based platform.
Research areas:
Theoretical Chemical Physics, Molecular Dynamics, Statistical Mechanics, Quantum Dynamics, Charge and Energy Transfer, Ultrafast Spectroscopy, Nonequilibrium Phenomenon, Liquid Dynamics, Energy Materials
Research topics:
1. Photoinduced Charge and Energy Transfer Dynamics in Condensed Phase: Charge and excitation energy transfer dynamics in organic photovoltaic (OPV) light-harvesting systems using recently developed electronic transition rate theory and quantum dynamical methods like semiclassical dynamics and mixed quantum-classical dynamics to study the interplay between electronic and nuclear motions.
- 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).
- 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).
- 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).
2. Multi-Electronic-State Model Development for Complex Condensed Matter: Develop effective models such as the MultiState Harmonic (MSH) model for understanding charge and energy transfer dynamics in complex systems, such as organic photovoltaic molecules with at least the ground state, the excited state, and charge-transfer state, as well as multi-site photosynthetic complexes with excitons on chromophores, etc.
- 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) Virtual special issue “Early-Career and Emerging Researchers in Physical Chemistry Volume 2”
- Zhubin Hu, Dominikus Brian, Xiang Sun*, Multi-State Harmonic Models with Globally Shared Bath for Nonadiabatic Dynamics in the Condensed Phase, J. Chem. Phys. 155, 124105 (2021). 2021 JCP Emerging Investigators Special Collection
3. Ultrafast Time-Resolved Spectroscopy of Liquids: Ultrafast linear and nonlinear spectroscopy of liquid solutions, such as time-dependent fluorescence Stokes shift, Optical Kerr Effect (OKE), 2D Raman, 2D Raman-THz, and solute-pump/solvent-probe spectra via classical, semiclassical, mixed quantum-classical trajectory and path integral-based methods.
- 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).
- Xiang Sun*, Hybrid Equilibrium-Nonequilibrium Molecular Dynamics Approach for Two-Dimensional Solute-Pump/Solvent-Probe Spectroscopy, J. Chem. Phys. 151, 194507 (2019).
4. Path-Integral Methodology for Charge Transfer and Spectroscopy: open-chain path-integral (OCPI) technique for quantum time correlation functions. [Research News]
- 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).
5. Machine Learning and Pathway for Nonadiabatic Dynamics in Open Quantum Systems: Disentangle nonadiabatic pathways involved in the dynamics of open quantum systems using numerically exact method as well as mixed quantum-classical dynamics and time-series machine learning techniques.
- Daxin Wu, Zhubin Hu, Jiebo Li*, Xiang Sun*, Forecasting Nonadiabatic Dynamics using Hybrid Convolutional Neural Network/Long Short-Term Memory Network, J. Chem. Phys. 155, 244104 (2021).
- Dominikus Brian, Xiang Sun*, Charge-Transfer Landscape Manifesting the Structure-Rate Relationship in the Condensed Phase Via Machine Learning, J. Phys. Chem. B 125, 13267-13278 (2021).
- Dominikus Brian, Xiang Sun*, Generalized Quantum Master Equation: A Tutorial Review and Recent Advances, Chin. J. Chem. Phys. 34, 497-524 (2021).
6. Aggregation-Induced-Emission and Room-Temperature Phosphorescent Materials: Quantum calculations of singlet and triplet excited states, radiative vs nonradiative decays, singlet fission, aggregation-induced-emission processes (AIE), organic light-emitting diodes (OLED) in the solution or thin film.
- 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).
- Tao Wang, Xiaoge Su, Xuepeng Zhang, Xiancheng Nie, Linkun Huang, Xingyuan Zhang*, Xiang Sun*, Yi Luo and Guoqing Zhang*, Aggregation-Induced Dual-Phosphorescence from Organic Molecules for Non-Doped Light-Emitting Diodes, Adv. Mater. 31, 1904273, (2019).
- Tao Wang, Xiaoge Su, Xuepeng Zhang, Wenhuan Huang, Linkun Huang, Xingyuan Zhang*, Xiang Sun*, Yi Luo and Guoqing Zhang*, A Combinatory Approach Towards the Design of Organic Polymer Luminescent Materials, J. Mater. Chem. C 7, 9917-9925 (2019).
Recommended books [Link]
You must be logged in to post a comment.