• 39.   Xiaosong Du, Qunxiang Li*, Haibin Su, and Jinglong Yang, Electronic and magnetic properties of V-doped anatase TiO2 from first principles, Phys. Rev. B 74, 233201 (2006).
• 38.   Jing Huang, Qunxiang.Li*, Hao Ren, Haibin Su, and Jinlong Yang*, Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch, J. Chem. Phys. 125, 184713 (2006).
• 37.   Qunxiang Li and Xiao Hu, First-principles study of Ni2P (0001) surface,  Phys. Rev. B, 74 035414 (2006).
• 36.   Zhanchun Tu, Qunxiang Li, and Xiao Hu, Theoretical determination of the necessary conditions for the formation of ZnO nanorings and nanohelixes, Phys. Rev. B 73, 115402 (2006).
• 35.   Jing Huang, Qunxiang Li*, Xiaojun Wu, Yinglong Miao, and Jinlong Yang*, Transport property of two isoelectronic molecules,  Int. J. Nanosci. 6, 841 (2006).
• 34.   Jinlong Yang*, Qunxiang Li, J.G.Hou, and Qingshi Zhu, Characterization and manipulation of single molecule on surfaces, J. Chin. Electr. Microsc. Soc. 25, 279 (2006). (invited, mini review)