Dimetallic sulfide endohedral metallofullerene Sc2S@C76: Density functional theory characterization. - Zhao Pei; Tao Yang 005; Yi-Jun Guo; Jing-Shuang Dang; Xiang Zhao 001; Shigeru Nagase (J. Comput. Chem., 2014)

Theoretical prediction of the host-guest interactions between novel photoresponsive nanorings and C60: A strategy for facile encapsulation and release of fullerene. - Kun Yuan; Jing-Shuang Dang; Yi-Jun Guo; Xiang Zhao 001 (J. Comput. Chem., 2015)

Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes. - Weiwei Wang; Jing-Shuang Dang; Xiang Zhao 001; Shigeru Nagase (J. Comput. Chem., 2016)

Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene. - Jing-Shuang Dang; Weiwei Wang; Jia-Jia Zheng; Shigeru Nagase; Xiang Zhao 001 (J. Comput. Chem., 2017)

The strength and selectivity of perfluorinated nano-hoops and buckybowls for anion binding and the nature of anion-π interactions. - Dan Fan; Juan Du; Jing-Shuang Dang; Changwei Wang 004; Yirong Mo (J. Comput. Chem., 2023)