MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo. - Tao Zeng; Nicholas Blinov; Grégoire Guillon; Hui Li 007; Kevin P. Bishop; Pierre-Nicholas Roy (Comput. Phys. Commun., 2016)

Efficient prediction for high precision CO-N2 potential energy surface by stacking ensemble DNN. - Shanshan Xu; You Li; Donghan Wang; Chao Fang; Chengwei Luo; Jiankun Deng; LiHong Hu; Hui Li 007; Hongzhi Li (J. Comput. Chem., 2022)

Peng: A program for transport properties of low-density binary gas mixtures. - Yu Zhai; You Li; Hui Li 007; Frederick R. W. McCourt (Comput. Phys. Commun., 2023)

Molecular Design of Highly Efficient Heavy-Atom-free NpImidazole Derivatives for Two-Photon Photodynamic Therapy and ClO- Detection. - Wei-Bo Cui; Xue Wei; Jing-Fu Guo; Xue-Li Hao; Lu-Yi Zou; Song Wang; Hui Li 007; Zhong-Min Su; Ai-Min Ren (J. Chem. Inf. Model., 2023)