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The Journal of Chemical Physics|August 11, 2025
A direct diabatic states construction method with consistent orbitals for valence and Rydberg statesJiamin Jin, Zexing Qu, Chungen LiuThe Journal of Chemical Physics|January 7, 2014
A non-adiabatic dynamics study of octatetraene: the radiationless conversion from S2 to S1Zexing Qu, Chungen LiuThe Journal of Physical Chemistry. A|December 24, 2014
Photoisomerization of silyl-substituted cyclobutadiene induced by σ → π* excitation: a computational studyZexing Qu, Chen Yang, Chungen LiuThe Journal of Physical Chemistry. A|June 17, 2009
Open-shell ground state of polyacenes: a valence bond studyZexing Qu, Dawei Zhang, Chungen Liu, et al.The Journal of Chemical Physics|January 19, 2011
Excitation energy calculation of conjugated hydrocarbons: a new Pariser-Parr-Pople model parameterization approaching CASPT2 accuracyDawei Zhang, Zexing Qu, Chungen Liu, et al.The Journal of Chemical Physics|January 19, 2011
Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chainZexing Qu, Shushu Zhang, Chungen Liu, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|July 4, 2012
A Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane SubstitutesShushu Zhang, Zexing Qu, Peng Tao, et al.Physical Chemistry Chemical Physics : PCCP|June 16, 2020
Reactivities of singlet oxygen: open-shell or closed-shell?Zexing QuInorganic Chemistry|June 22, 2023
Benzo[g]quinoxaline-Based Complexes [Ir(pbt)2(dppn)]Cl and [Ir(pt)2(dppn)]Cl: Modulation of Photo-Oxidation Activity and Light-Controlled LuminescenceJian-Gong Huang, Jiamin Jin, Qin-Zhen Yuan, et al.Journal of Chemical Theory and Computation|July 17, 2020
Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic CorrelationsZexing Qu, Yingjin MaPageof 14