Looking for high energy density compounds applicable for propellant among the derivatives of dpo with –n3, –ono2, and –nno2 groups. - Gui-Xiang Wang; Xuedong Gong; Yan Liu; Hong-Chen Du; Xiao-Juan Xu; He-Ming Xiao (J. Comput. Chem., 2011)

Theoretical investigations on structure, density, detonation properties, and sensitivity of the derivatives of PYX. - Hui Liu; Fang Wang; Gui-Xiang Wang; Xuedong Gong (J. Comput. Chem., 2012)

Density functional theory study of high-pressure effect on crystalline 4, 4′, 6, 6′-tetra(azido)hydrazo-1, 3, 5-triazine. - Fang Wang; Hong-Chen Du; Hui Liu; Xuedong Gong (J. Comput. Chem., 2012)

A simple, fast and convenient new method for predicting the stability of nitro compounds. - Xueli Zhang; Xuedong Gong (J. Comput. Aided Mol. Des., 2015)