A Quantitative Structure-Property Relationship Study of the Glass Transition Temperature of OLED Materials. - ShiWei Yin; Zhigang Shuai; Yilin Wang (J. Chem. Inf. Comput. Sci., 2003)

Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules. - Qingxu Li; Yuanping Yi; Zhigang Shuai (J. Comput. Chem., 2008)

Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives. - Qunyan Wu; Chunmei Deng; Qian Peng; Yingli Niu; Zhigang Shuai (J. Comput. Chem., 2012)

High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineering. - Jahanzeb Khan; Yunpeng Liu 006; Tianqi Zhao; Hua Geng; Wei Xu; Zhigang Shuai (J. Comput. Chem., 2018)