Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3. - Weihua Zhu; Heming Xiao (J. Comput. Chem., 2008)

Computational study of energetic nitrogen-rich derivatives of 1, 1′- and 5, 5′-bridged ditetrazoles. - Weihua Zhu; Chenchen Zhang; Tao Wei; Heming Xiao (J. Comput. Chem., 2011)

Prediction of the properties and thermodynamics of formation for energetic nitrogen-rich salts composed of triaminoguanidinium cation and 5-nitroiminotetrazolate-based anions. - Weihua Zhu; Qingli Yan; Jinshan Li; Bibo Cheng; Yuling Shao; Xuelan Xia; Heming Xiao (J. Comput. Chem., 2012)