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)

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)

An effective method for accurate prediction of the first hyperpolarizability of alkalides. - Jianan Wang; Hong-Liang Xu; Shiling Sun; Ting Gao; Hong-Zhi Li; Hui Li 092; Zhongmin Su (J. Comput. Chem., 2012)

An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes. - Jianan Wang; Jun-Ling Jin; Yun Geng; Shiling Sun; Hong-Liang Xu; Ying-Hua Lu; Zhongmin Su (J. Comput. Chem., 2013)

After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF. - Heng-Qing Wu; Rong-Lin Zhong; Yu-He Kan; Shiling Sun; Min Zhang 021; Hong-Liang Xu; Zhongmin Su (J. Comput. Chem., 2013)

How does hybrid bridging core modification enhance the nonlinear optical properties in donor-π-acceptor configuration? A case study of dinitrophenol derivatives. - Shabbir Muhammad; Ahmad Irfan; Mohd Shkir; Aijaz Rasool Chaudhry; Abul Kalam; Salem AlFaify; Abdullah G. Al-Sehemi; A. E. Al-Salami; I. S. Yahia; Hong-Liang Xu; Zhongmin Su (J. Comput. Chem., 2015)

A greener catalyst for hydroboration of imines - external electric field modify the reaction mechanism. - Ming-Xia Zhang; Hong-Liang Xu (J. Comput. Chem., 2019)