Temperature-dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3NH3PbI3.
J. Comput. Chem., 2021
Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2.
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J. Comput. Chem., 2019
Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene.
J. Comput. Chem., 2015