Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH_3-HF. - Di Wu 011; Zhi-Ru Li; Yi-Hong Ding; Man Zhang; Zhi-Ren Zheng; Bing-Qiang Wang; Xi-Yun Hao (J. Comput. Methods Sci. Eng., 2004)

Royal crown-shaped electride Li3-N3-Be containing two superatoms: New knowledge on aromaticity. - Zhi-Ru Li; Fang-Fang Wang; Di Wu 011; Ying Li; Wei Chen 014; Xiao-Ying Sun; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 2006)

Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies. - Ying Li; Di Wu 011; Zhi-Ru Li; Chia-Chung Sun (J. Comput. Chem., 2007)

The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube. - Hong-Liang Xu; Fang-Fang Wang; Zhi-Ru Li; Bing-Qiang Wang; Di Wu 011; Wei Chen 014; Guang-Tao Yu; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 2009)

Excess electron is trapped in a large single molecular cage C60F60. - Yin-Feng Wang; Zhi-Ru Li; Di Wu 011; Chia-Chung Sun; Feng Long Gu (J. Comput. Chem., 2010)

Intermolecular covalent interaction: 20-center-2-electron covalent π/π bonding in tetrathiafulvalene radical-cation dimer TTF·+-TTF·+. - Bing-Qiang Wang; Fang-Fang Wang; Fang Ma; Zhi-Ru Li; Di Wu 011; Hong-Liang Xu; Feng Long Gu (J. Comput. Methods Sci. Eng., 2010)

Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems. - Yin-Feng Wang; Wei Chen 014; Guang-Tao Yu; Zhi-Ru Li; Di Wu 011; Chia-Chung Sun (J. Comput. Chem., 2011)