Zhenxing Li, Pengfei Chen, Zhigang Ni, Liuzhou Gao, Yue Zhao, Ranran Wang, Congqing Zhu, Guoqiang Wang* and Shuhua Li*"An unusual chiral-at-metal mechanism for BINOL-metal asymmetric catalysis"  Nat. Commun. 2025, 16, 735    PDF  

Pei Liu, Wei Li* and Shuhua Li*"Proton transport in liquid phosphoric acid: the role of nuclear quantum effects revealed by neural network potential"  Phys. Chem. Chem. Phys. 2025,27, 4804-4813    PDF  

Hua Feng,Yang Zheng, Yuqi Wang, Shuhua Li and Wei Li*"Efficient Computational Strategies of the Cluster-in-Molecule Local Correlation Approach for Interaction Energies of Large Host–Guest Systems"  J. Chem. Theory Comput. 2025, 21, 2998−3009    PDF  

Cheng Liu†, Xiao-Cheng Zhou†, Guoao Li†, Jian Su, Lingyu Tang , Qinglong Liu, Xiao Han,Sen Lv , Zhangyan Mu, Yamei Sun, Shuai Yuan, Fei Gao, Jing-Lin Zuo*,Shuhua Li* and Mengning Ding*"Ligand spin immobilization in metal-organicframeworks enables high- performance chemispintronicdetection of radical gas molecules"  Sci. Adv. 2025，11, eadq3554    PDF  

Jiaqi Hu, Qingchun Wang*andShuhua Li* "Unitary Block-Correlated Coupled Cluster Ansatz Based on the Generalized Valence Bond Wave Function for Quantum Simulation"  J. Chem. Theory Comput. 10.1021/acs.jctc.5c00239    PDF  

Haodong Zhang,Jingxiang Zou,Xiaochuan Ren,Shuhua Li* "Equation-of-Motion Block-Correlated Coupled Cluster Method with up to Three-Block Correlation for Excited Electronic States of Strongly Correlated Systems"  J. Phys. Chem. Lett. 2025, 16, 4635−4642    PDF