Theoretical study on the [Si, C, N, O] potential energy surface. - Guang-Tao Yu; Xu-Ri Huang; Yi-Hong Ding; Chia-Chung Sun; Au-Chin Tang (J. Comput. Chem., 2006)

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)

Theoretical study on nonlinear optical properties of the Li+[calix[4]pyrrole]Li-dimer, trimer and its polymer with diffuse excess electrons. - Guang-Tao Yu; Wei Chen 014; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 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)

Alkali metal atom-aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene). - Guang-Tao Yu; Xu-Ri Huang; Wei Chen 014; Chia-Chung Sun (J. Comput. Chem., 2011)