Theoretical investigation on the photophysical properties of N-heterocyclic carbene iridium (III) complexes (fpmb)xIr(bptz)3-x (x = 1-2). - Qi Cao; Jing Wang; Zhao-Shuo Tian; Zai-Feng Xie; Fu-Quan Bai (J. Comput. Chem., 2012)

How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties? - A theoretical study with a dimer model. - Xi Chen 029; Fu-Quan Bai; Yongan Tang; Hong-Xing Zhang (J. Comput. Chem., 2016)

A Computational Way To Achieve More Effective Candidates for Photodynamic Therapy. - Xin Wang; Fu-Quan Bai; Yingtao Liu; Yu Wang; Hong-Xing Zhang; Zhenyang Lin (J. Chem. Inf. Model., 2017)

Molecular docking and DFT study of antiproliferative ribofuranose nucleoside derivatives targeting EGFR and VEGFR2in cancer cells. - Shamsa Bibi; Shafiq Urrehaman; Memoona Akram; Rabia Amin; Hafsa Majeed; Shanza Rauf Khan; Saima Younis; Fu-Quan Bai (Comput. Biol. Chem., 2024)