A multireference configuration interaction method based on the separated electron pair wave functions. - Jing Ma; Shuhua Li; Wei Li 066 (J. Comput. Chem., 2006)

Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems. - Zhigang Ni; Wei Li 066; Shuhua Li (J. Comput. Chem., 2019)

Rational design of the nickel-borane complex for efficient hydrogenation of styrene. - Lei Zhang; Qin Zhu; Liuzhou Gao; Linlin Yang; Wei Li 066; Shuhua Li; Jun Zhu 006; Wei Wang; Guixiang Zeng (J. Comput. Chem., 2021)

Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy-based fragmentation method. - Yunzhi Li; Dong Wang; Fangjia Fu; Qiying Xia; Wei Li 066; Shuhua Li (J. Comput. Chem., 2022)