Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHn- (n = 0-4) and Ge2Hn/Ge2Hn- (n = 0-6). - Qian-Shu Li; Rui-Hua Lü; Yaoming Xie; Henry F. Schaefer III (J. Comput. Chem., 2002)

The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities. - Yi Zhao; Wenguo Xu; Qian-Shu Li; Yaoming Xie; Henry F. Schaefer III (J. Comput. Chem., 2004)

Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. - Jiande Gu; Jing Wang; Yaoming Xie; Jerzy Leszczynski; Henry F. Schaefer III (J. Comput. Chem., 2012)

The reactions of Cr(CO)6, Fe(CO)5, and Ni(CO)4 with O2 yield viable oxo-metal carbonyls. - Zhi Sun; Henry F. Schaefer III; Yaoming Xie; Yongdong Liu; Rugang Zhong (J. Comput. Chem., 2014)

The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction. - Guoliang Li; Hui Wang 115; Qian-Shu Li; Yaoming Xie; Henry F. Schaefer III (J. Comput. Chem., 2016)

Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies. - Chuancai Sun; Lijuan Zhu; Chao Zhang; Ce Song; Cuihong Wang; Meiling Zhang; Yaoming Xie; Henry F. Schaefer III (J. Comput. Chem., 2018)