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The Journal of Physical Chemistry Letters|May 20, 2020
MAI Termination Favors Efficient Hole Extraction and Slow Charge Recombination at the MAPbI3/CuSCN HeterojunctionJinlu He, David Casanova, Wei-Hai Fang, et al.The Journal of Chemical Physics|February 17, 2020
Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysisZhaosheng Zhang, Lu Qiao, Carlos Mora-Perez, et al.JACS Au|January 31, 2022
CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO2(110) SurfaceCheng Cheng, Yonghao Zhu, Wei-Hai Fang, et al.Journal of the American Chemical Society|July 8, 2025
Passivation of Hydrogen Interstitials in Metal Halide Perovskites: A Time-Domain Ab Initio StudyXinbo Ma, Zihang Liu, Wei-Hai Fang, et al.The Journal of Chemical Physics|October 23, 2020
Influence of tungsten doping on nonradiative electron-hole recombination in monolayer MoSe2 with Se vacanciesYating Yang, Marina V Tokina, Wei-Hai Fang, et al.Nano Letters|March 14, 2018
Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio AnalysisZhaosheng Zhang, Wei-Hai Fang, Marina V Tokina, et al.Journal of the American Chemical Society|April 27, 2017
Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular DynamicsZhaohui Zhou, Jin Liu, Run Long, et al.Journal of the American Chemical Society|October 11, 2024
Self-passivation of Halide Interstitial Defects by Organic Cations in Hybrid Lead-Halide Perovskites: Ab Initio Quantum DynamicsXinbo Ma, Xuesong Tian, Elizabeth Stippell, et al.Nano Letters|August 14, 2025
Anisotropic Exciton-Polariton Relaxation and Phonon Bottleneck in Microcavity-Confined Metal Halide Perovskites: Ab Initio Quantum DynamicsXuhui Xu, Xu Han, Elizabeth Stippell, et al.The Journal of Physical Chemistry Letters|August 22, 2015
Selective Excitation of Atomic-Scale Dynamics by Coherent Exciton Motion in the Non-Born-Oppenheimer RegimeZhaogang Nie, Run Long, Jialin Li, et al.Pageof 51