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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. 2025, 21, 4579−4590 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
Fanhong Han,Pengfei Ma,Xiaochuan Ren,Wei Li and Shuhua Li* "Generalized Valence Bond-Based Block-Correlated Coupled ClusterTheory with up to Five-Pair Correlation for Accurate StaticCorrelation of Strongly Correlated Systems" J. Phys. Chem. Lett. 2025, 16, 5601−5609 PDF
Xueting Liu, Daojing Li, Guoao Li, Mengran Wei, Shihao Yuan, Mo Yang, Linke He, Shengda Chen, Zhenxing Li, Liuzhou Gao, Guoqiang Wang* and Shuhua Li* "Organometallic-type reactivity of stable organoboronates for selective (hetero)arene C−H/C-halogen borylation and beyond" Nat Commun 2025, 16, 5458 PDF
Yan Sun, Benkun Hong, Wei Li* and Shuhua Li* "Generalized energy-based fragmentation DLPNO-CCSD(T) approach at complete basis set limit and its application to benzene clusters" Chin. J. Chem. Phys. 2025,38,347–355 PDF
Mingzhen Shi+, Guoao Li+, Hangzhi Wu, Hailong Ning, Hongchao Lan, Xiaomin Zhang,*Shuhua Li,* and Youting Wu* "Efficient Hydrogen Sulfide Separation from Carbon Dioxide Achieved by Carbonyl-Functionalized Ionic Liquids for Natural Gas Upgrading" Angew. Chem. Int. Ed. 2025,e202504337 PDF
Mo Yang, Shengda Chen, Daojing Li, Liuzhou Gao, Guoqiang Wang,* Shuhua Li* "Direct Carboboration of Aryl Alkenes with Stable Organoborons Through Ziegler-Type Addition" Adv. Sci. 2025, e11395 PDF
Guangjun Li†, Guoao Li†, Xinyi Liang, Yiqi Tian, Jinzhi Lu, Xinyi Xu, Xu Liu, Jing Ma, Shuhua Li * and Yan Zhu* "An atomically precise Au10(DPPF)4PPh3 cluster catalyst for N-hydroformylation of amines" Chem. Sci 10.1039/d5sc06255a PDF
Benkun Hong, Guoao Li, Pei Liu, Wei Li*, Manyi Yang* and Shuhua Li* " Phase diagram of CO2-I/III from molecular dynamics simulation using a PBE0-accuracy machine learning potential " J. Chem. Phys. 2025, 163, 134502 PDF
Miao Wang, Zuoao Wu, Yulong Fu, Pengbo Zhang, Huaizhu Wang, Tianyu Shen, Qianchuan Yu, Xingkai Ma, Guochun Ding, Yizhi Xing, Zuoxiu Tie*, Guoqiang Wang*, Shuhua Li* and Zhong Jin* " A versatile electrocatalytic [3+2] ring expansion approach for efficient electrosynthesis of oxa-/aza-heterocyclic compounds " Nano Energy 2025, 14, 111485 PDF
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