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)