2021
Temperature-dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3NH3PbI3.
J. Comput. Chem., 2021

2019
Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2.
J. Comput. Chem., 2019

2015
Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene.
J. Comput. Chem., 2015