代表性科研成果：
1. Yue Zhang, Panpan Heng, Huishuang Su, Junfeng Li, Jia Guo, Pan Ning, Wenpeng Wu, Tiegang Ren*, Li Wang*, Jinglai Zhang* “Star-shaped molecules as dopant-free hole transporting materials for efficient perovskite solar cells: multiscale simulation” Chem. Rec. 2019, 19, 938-946.
2. Tengfei Wang, Danning Zheng, Jingshun Zhang, Baowan Fan, Yuan Ma, Tiegang Ren*, Li Wang*, Jinglai Zhang* “Protic pyrazolium ionic liquids: an efficient catalyst for conversion of CO2 in the absence of metal and solvent” ACS Sustain. Chem. Eng. 2018, 6, 2574-2582.
3. Weiyi Zhang, Panpan Heng, Huishuang Su, Tiegang Ren*, Li Wang* Jinglai Zhang* “Rational design of high-efficiency organic dyes in dye-sensitized solar cells by multiscale simulations” J. Phys. Chem. C 2018, 122, 25219-25228.
4. Huiqing Yang, Xin Wang, Yuan Ma, Li Wang*, Jinglai Zhang* “Quaternary ammonium-based ionic liquids bearing different numbers of hydroxyl groups as highly efficient catalysts for the fixation of CO2: a theoretical study by QM and MD” Catal. Sci. Technol. 2016, 6, 7773-7782.
5. Jieqiong Li, Li Wang*, Kenan Sun, Jinglai Zhang* “Computational insights into the photophysical and electroluminescence properties of homoleptic fac-Ir(C^N)3 complexes employing different phenyl-derivative-featuring phenylimidazole-based ligands for promising phosphors in OLEDs” Dalton T. 2016, 45, 3034-3047.