1, 3-Dipolar cycloadditions of Stone-Wales defective single-walled carbon nanotubes: A theoretical study. - Tao Yang 005; Xiang Zhao 001; Shigeru Nagase (J. Comput. Chem., 2013)

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)

Van Der Waals heterogeneous layer-layer carbon nanostructures involving π···H-C-C-H···π···H-C-C-H stacking based on graphene and graphane sheets. - Kun Yuan; Rui-Sheng Zhao; Jia-Jia Zheng; Hong Zheng; Shigeru Nagase; Sheng-Dun Zhao; Yan-Zhi Liu; Xiang Zhao 001 (J. Comput. Chem., 2017)

Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O). - Yao-Xiao Zhao; Meng-Yang Li; Yiming Xiong; Shirin Rahmani; Kun Yuan; Rui-Sheng Zhao; Masahiro Ehara; Shigeru Nagase; Xiang Zhao 001 (J. Comput. Chem., 2019)

Composition-selective full inclusion host-guest interaction of azobenzene-containing photoresponsive nanoring with fullerene C60. - Kun Yuan; Meng-Yang Li; Yao-Xiao Zhao; Yanzhi Liu; Xiang Zhao 001 (J. Comput. Chem., 2022)

Synergistic regulation of chloride anion recognition using a triple-functional sites receptor with two different cationic effectors. - Qingqing Yao; Kun Yuan; Mengyang Li; Yaoxiao Zhao; Yanzhi Liu; Xiang Zhao 001 (J. Comput. Chem., 2024)