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The Journal of Physical Chemistry Letters|August 14, 2020
Photoinduced Dynamics of Charge Carriers in Metal Halide Perovskites from an Atomistic PerspectiveLu Qiao, Wei-Hai Fang, Run Long, et al.Journal of the American Chemical Society|February 24, 2023
Rapid Interlayer Charge Separation and Extended Carrier Lifetimes due to Spontaneous Symmetry Breaking in Organic and Mixed Organic-Inorganic Dion-Jacobson PerovskitesRan Shi, Run Long, Wei-Hai Fang, et al.Nano Letters|June 7, 2017
Weak Donor-Acceptor Interaction and Interface Polarization Define Photoexcitation Dynamics in the MoS2/TiO2 Composite: Time-Domain Ab Initio SimulationYaqing Wei, Linqiu Li, Weihai Fang, et al.Journal of Chemical Theory and Computation|February 27, 2026
Rapid Prediction of Hot-Carrier Relaxation by Learning of Nonadiabatic Hamiltonians with Graph Neural NetworksKong Meng, Haoran Lu, Xuhui Xu, et al.Nano Letters|April 24, 2025
Interplay of Ultrafast Electron-Phonon and Electron-Electron Scattering in Ti3C2T MXenes: Ab Initio Quantum DynamicsShiying Shen, Haoran Lu, Shriya Gumber, et al.Nano Letters|January 2, 2025
Optimizing Sublattice Correlation to Enhance Stability and Charge Carrier Lifetime in Mixed Halide PerovskitesJiao Wang, Haoran Lu, Xuesong Tian, et al.The Journal of Physical Chemistry Letters|July 4, 2018
Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio AnalysisWei Li, Run Long, Zhufeng Hou, et al.The Journal of Physical Chemistry Letters|November 23, 2019
Strain Controls Charge Carrier Lifetimes in Monolayer WSe2: Ab Initio Time Domain AnalysisYating Yang, Wei-Hai Fang, Alex Benderskii, et al.Journal of the American Chemical Society|March 19, 2025
Nuclear Quantum Effects Accelerate Hot Carrier Relaxation but Slow Down Recombination in Metal Halide PerovskitesYulong Liu, Shiying Shen, Oleg V Prezhdo, et al.Journal of the American Chemical Society|March 6, 2026
Charge Loss in Hybrid Metal Halide Perovskites from Hydrogen Defects: Machine Learning Aided Nonadiabatic Molecular DynamicsLinyu Bai, Zihang Liu, Wei-Hai Fang, et al.Pageof 51