Yunzhi Li, Dong Wang, Fangjia Fu, Qiying Xia, Wei Li, Shuhua Li* " Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy-based fragmentation method " J.Comput.Chem. 2022,43,704.     PDF  

Lei Zhang, Zheng Cheng, Wei Li* and Shuhua Li* " Generalized Energy-Based Fragmentation Approach for the Accurate Binding Energies and Raman Spectra of Methane Hydrate Clusters " Chinese Journal of Chemical Physics. 2022, 35, 167-176.     PDF  

Jia Cao, Guoao Li, Guoqiang Wang*, Liuzhou Gao and Shuhua Li * "Iodoperfluoroalkylation of unactivated alkenes via pyridine-boryl radical initiated atom-transfer radical addition" Org. Biomol. Chem. 2022, 20, 2857     PDF 

Wentian Zou, Liuzhou Gao, Jia Cao, Zhenxing Li ,Guoao Li ,Guoqiang Wang* and Shuhua Li* "Mechanistic Insight into Hydroboration of Imines from Combined Computational and Experimental Studies" Chem. Eur. J. 2022,28,e202104004     PDF  

Jingxiang Zou, Qingchun Wang, Xiaochuan Ren, Yuqi Wang, Haodong Zhang, Shuhua Li* "Efficient Implementation of Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Strongly Correlated Systems" J. Chem. Theory Comput. 2022, 18, 5276–5285     PDF  

Liuzhou Gao, Xueting Liu, Guoao Li, Shengda Chen, Jia Cao, Guoqiang Wang* and Shuhua Li* "1,2-Silylpyridylation Reaction of Aryl Alkenes with Silylboronate" Org. Lett. 2022, 24, 5698−5703     PDF  

Kang Liao, Shiyu Dong, Zheng Cheng, Wei Li * and Shuhua Li * "Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions " Phys. Chem. Chem. Phys., 2022, 24, 18559     PDF  

Yuqi Wang, Zhigang Ni, Frank Neese, Wei Li, Yang Guo* and Shuhua Li* "Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems " J. Chem. Theory Comput., 2022, 18, 11, 6510–6521     PDF  

Yingyue Wang, Xinyi Ma, Guoao Li, Huafeng Li, Quanzhong Wang, Wenjing Chen, Pengtao Ma, Shuhua Li, Jingyang Niu* and Jingping Wang* "A High-Nuclear Isopolymolybdate Cluster Assembled with an Anionic [{Mo₂₄O₄₈(OMe)₃₂}]^8- and Two Charge-Neutral [{Mo₂₄O₅₂(OMe)₂₈}] Cages " Chem.Eur. J., 2022,28,e2022006     PDF  

Jiahui Du, Kang Liao, Jing Ma, Wei Li* and Shuhua Li* "Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems " J. Chem. Theory Comput. 2022, 18, 7630−7638     PDF  

Jia Cao, Liuzhou Gao, Guoqiang Wang* and Shuhua Li* "Pyridine-Boryl Radical Mediated Decarboxylative Homolytic Substitution of N-hydroxyphthalimide Ester with Ar2X2 (X=S, Se) " Eur.J. Org.Chem. 2022,e202201290     PDF  

Wentian Zou, Mo Yang, Linke He, Liuzhou Gao, Guoqiang Wang, Shuhua Li* "Mechanistic Insights into the Metal-Free Deoxygenative Borylation of Ketones and Aldehydes with Bis(Catecholato)Diborane " Chem. Eur. J. 2022, e202203526     PDF  

Zijing Guo, Kaihui Mao, Guodong Ma, Guoao Li, Qifan Wu, Jian Chen, Songsong Bao, Geliang Yu, Shuhua Li, Jinlei Zhang*, and Xinglong Wu* "Light-Induced Tunable Ferroelectric Polarization in Dipole-Embedded Metal–Organic Framework " Nano Lett. 2022, 22, 10018–10024     PDF  

Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma*, Wei Li* and Shuhua Li* "Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning " Phys. Chem. Chem. Phys. 2022, 24, 1326     PDF  

Jiahui Du, Yixuan Ma, Jing Ma, Shuhua Li and Wei Li* "Transition orbital projection approach for excited state tracking " J. Chem. Phys. 2022, 156, 214104     PDF