Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene. - Xu Zhang; Xiaodi Yang; Hua Geng; Guangjun Nan; Xingwen Sun; Jinyang Xi; Xin Xu 004 (J. Comput. Chem., 2015)

Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2. - Xin Sun; Xin Li 083; Jiong Yang; Jinyang Xi; Ryky Nelson; Christina Ertural; Richard Dronskowski; Weishu Liu 002; Gerald J. Snyder; David J. Singh; Wenqing Zhang (J. Comput. Chem., 2019)

Temperature-dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3NH3PbI3. - Jinyang Xi; Liangliang Zheng; Shenghao Wang; Jiong Yang; Wenqing Zhang (J. Comput. Chem., 2021)