1. Na Shi, Qing-Chuan Zheng, Hong-Xing Zhang, “Molecular Basis of the Recognition of Cholesterol by Cytochrome P450 46A1 along the Major Access Tunnel”, ACS Chemical Neuroscience, (2022), 13(10), 1526-1533.
2. Shi-Ping Wang, Yuan Li, Zhi-Xiang Zhang, Yu Zhang, Yu Wang, Si-Min Kong, Hui-Cong Li, Wei Jian, Fu-Quan Bai*, and Hong-Xing Zhang*, “Computational Studies on the Materials Combining Graphene Quantum Dots and Pt Complexes with Adjustable Luminescence Characteristics”. Inorganic Chemistry, (2021), 60(3), 1480–1490.
3. Jian-Ying Xi, Ran Jia*, Wei Li, Jian Wang, Fu-Quan Bai, Roberts I. Eglitis, Hong-Xing Zhang*, “How does graphene enhance the photoelectric conversion efficiency of dye sensitized solar cells? An insight from a theoretical perspective”. Journal of Materials Chemistry A, (2019), 7(6), 2730-2740.
4. Yu Wang, Peng Bao*, Jian Wang, Ran Jia, Fu-Quan Bai*, Hong-Xing Zhang*, “Comprehensive Investigation into Luminescent Properties of Ir(III) Complexes: An Integrated Computational Study of Radiative and Nonradiative Decay Processes”. Inorganic Chemistry, (2018), 57(11), 6561–6570.
5. Wei Li, Jin Liu, Fu-Quan Bai, Hong-Xing Zhang*, Oleg V. Prezhdo*, “Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study”. ACS Energy Letters, (2017), 2, 1270−1278.