Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters Cn- (n = 4-17). - Xu-Geng Guo; Jing-Lai Zhang; Yuan Zhao (J. Comput. Chem., 2012)

Hydrogen abstraction reactions of OH radicals with CH3CH2CH2Cl and CH3CHClCH3: A mechanistic and kinetic study. - Li Wang; Yanjie Li; Hong-Qing He; Jinglai Zhang 001 (J. Comput. Chem., 2012)

A CASSCF/CASPT2 insight into excited-state intramolecular proton transfer of four imidazole derivatives. - Yuanyuan Li; Li Wang; Xugeng Guo; Jinglai Zhang 001 (J. Comput. Chem., 2015)

Theoretical insights into the 1D-charge transport properties in a series of hexaazatrinaphthylene-based discotic molecules. - Beibei An; Keke Wen; Songyan Feng; Xiao Pan; Wenpeng Wu; Xugeng Guo; Jinglai Zhang 001 (J. Comput. Chem., 2018)

Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light-emitting diodes emitters comprising 2, 7-diphenylamino-9, 9-dimethylacridine as electron donor. - Songyan Feng; Keke Wen; Yubing Si; Xugeng Guo; Jinglai Zhang 001 (J. Comput. Chem., 2018)

Theoretical study on photophysical properties of a series of functional pyrimidine-based organic light-emitting diodes emitters presenting thermally activated delayed fluorescence. - Qiuling Zhu; Xugeng Guo; Jinglai Zhang 001 (J. Comput. Chem., 2019)