Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol. - Guang-Jiu Zhao; Ke-Li Han (J. Comput. Chem., 2008)

TD-DFT study on the sensing mechanism of a fluorescent chemosensor for fluoride: Excited-state proton transfer. - Guang-Yue Li; Guang-Jiu Zhao; Yu-Hui Liu; Ke-Li Han; Guo-Zhong He (J. Comput. Chem., 2010)

A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin. - Guang-Yue Li; Guang-Jiu Zhao; Ke-Li Han; Guo-Zhong He (J. Comput. Chem., 2011)

Anisotropic charge carrier transport of optoelectronic functional selenium-containing organic semiconductor materials. - Daoyuan Zheng; Yurong Guo; Mingxing Zhang; Xia Feng; Lina Zhu; Lijuan Qiu; Xiaoning Jin; Guang-Jiu Zhao (J. Comput. Chem., 2020)