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”)

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).

Jacob Tinnin, Srijana Bhandari, Pengzhi Zhang, Eitan Geva*, Barry D. Dunietz*, Xiang Sun*, Margaret S. Cheung*, Correlating Interfacial Charge Transfer Rates with Interfacial Molecular Structure in the Tetraphenyldibenzoperiflanthene/C70 Organic Photovoltaic System, J. Phys. Chem. Lett. 13, 763-769 (2022).

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).

Guohui Dong, Zhubin Hu, Xiang Sun*, Hui Dong*, Structural Reconstruction of Optically Invisible State in Single Molecule via Scanning Tunneling Microscope, J. Phys. Chem. Lett. 12, 10034-10039 (2021).

Dominikus Brian, Xiang Sun*, Generalized Quantum Master Equation: A Tutorial Review and Recent Advances, Chin. J. Chem. Phys. 34, 497-524 (2021).

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). (The 2021 JCP Emerging Investigators Special Collection)

Jacob Tinnin, Huseyin Aksu, Zhengqing Tong, Pengzhi Zhang, Eitan Geva*, Barry D. Dunietz*, Xiang Sun*, Margaret S. Cheung*, CTRAMER: An Open-Source Software Package for Correlating Interfacial Charge Transfer Rate Constants with Donor/Acceptor Geometries in Organic Photovoltaic Materials, J. Chem. Phys. 154, 214108 (2021).

Dominikus Brian, Zengkui Liu, Barry D. Dunietz, Eitan Geva, Xiang Sun*, Three-State Harmonic Models for Photoinduced Charge Transfer, J. Chem. Phys. 154, 174105 (2021).

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).

Jaebeom Han, Pengzhi Zhang, Huseyin Aksu, Buddhadev Maiti, Xiang Sun*, Eitan Geva*, Barry D. Dunietz*, and Margaret S. Cheung*, On the Interplay Between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge Transfer Rates, J. Chem. Theory Comput. 16, 6481-6490 (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). (Special Topic Issue on 65 Years of Electron Transfer) [Correction: J. Chem. Phys. 153, 129901 (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).

Jacob Tinnin, Srijana Bhandari, Pengzhi Zhang, Huseyin Aksu, Buddhadev Maiti, Eitan Geva*, Barry D. Dunietz*, Xiang Sun*, Margaret S. Cheung*, Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine:C60 Organic Photovoltaic System, Phys. Rev. Applied 13, 054075 (2020).

Xiang Sun*, Hybrid Equilibrium-Nonequilibrium Molecular Dynamics Approach for Two-Dimensional Solute-Pump/Solvent-Probe Spectroscopy, J. Chem. Phys. 151, 194507 (2019).

Tao Wang, Xiaoge Su, Xuepeng Zhang, Xiancheng Nie, Linkun Huang, Xingyuan Zhang*, Xiang Sun*, Yi Luo, 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).

Ellen Mulvihill, Alexander Schubert, Xiang Sun, Barry D. Dunietz, and Eitan Geva*, A Modified Approach for Simulating Electronically Nonadiabatic Dynamics via the Generalized Quantum Master Equation, J. Chem. Phys. 150, 034101 (2019).

Xiang Sun, Pengzhi Zhang, Yifan Lai, Kyle L. Williams, Margaret S. Cheung, Barry D. Dunitz, and Eitan Geva*, Computational Study of Charge Transfer Dynamics in the Carotenoid-Porphyrin-C60 Molecular Triad Dissolved in Tetrahydrofuran and Its Spectroscopic Signature, J. Phys. Chem. C 122, 11288-11299 (2018).