Yuxuan Chen, Bailin Tian, Zheng Cheng, Xiaoshan Li, Min Huang, Yuxia Sun, Shuai Liu, Xu Cheng, Shuhua Li*, and Mengning Ding*， "Electro-descriptors for the performance prediction of electro-organic synthesis ", Angew. Chem. Int. Ed. 2021,60,4199     PDF   learn more

Wei Li, Hao Dong, Jing Ma, and Shuhua Li*， " Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach. " Acc. Chem. Res. 2021, 54, 169.     PDF  

Zhigang Ni, Yang Guo, Frank Neese, Wei Li, and Shuhua Li*, "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems", J. Chem. Theory Comput. 2021, 17, 756     PDF

Fangjia Fu, Kang Liao, Ziteng Liu, Daocheng Hong, Haitang Yang, Yuxi Tian, Wei Wei, Chungen Liu,Shuhua Li, Jing Ma* and Wei Li*, "Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO"  J.Phys.Chem.B. 2021,125,518   PDF

Lei Zhang, Qin Zhu, Liuzhou Gao,Linlin Yang, Wei Li, shuhua Li, Jun Zhu*, Wei Wang* and Guixiang Zeng*, "Rational design of the nickel-borane complex for efficient hydrogenation of styrene" J Comput Chem. 2021,42,545  PDF

Liuzhou Gao, Hanyin Zhang, Xueting Liu, Guoqiang Wang* and Shuhua Li*, "Mechanistic insights into the dearomative diborylation of pyrazines: a radical or non-radical process?" Dalton Trans. 2021,50,6982   PDF

Hui Chen, Mo Yang, Guoqiang Wang*, Liuzhou Gao, Zhigang Ni, Jingxiang Zou, and Shuhua Li*, "B(C6F5)3‑Catalyzed Sequential Additions of Terminal Alkynes to para-Substituted Phenols: Selective Construction of Congested Phenol-Substituted Quaternary Carbons" Org. Lett. 2021, 23, 5533     PDF 

Guoqiang Wang, Xiaoshi Su, Liuzhou Gao, Xueting Liu, Guoao Li and Shuhua Li *, "Borane-catalyzed selective dihydrosilylation of terminal alkynes: reaction development and mechanistic insight"  Chem. Sci. 2021,12,10883     PDF 

Kang Liao, Shirong Wang, Wei Li * and Shuhua Li *, "Generalized energy-based fragmentation approach for calculations of solvation energies of large systems"  Phys. Chem. Chem. Phys. 2021, 23, 19394.   This article is selected as 2021 PCCP HOT Article   PDF 

Guo-Guo Weng,Ben-Kun Hong, Song-Song Bao, Yujie Wen, Lan-Qing Wu, Xin-Da Huang, Jia-Ge Jia, Ge-Hua Wen,Shu-Hua Li, Luming Peng and Li-Min Zheng *, "From helices to superhelices: hierarchical assembly of homochiral van der Waals 1D coordination polymers"  Chem. Sci. 2021,12, 12619     PDF 

Hui Chen, Liuzhou Gao,Xueting Liu, Guoqiang Wang*, and Shuhua Li*,'' B(C6F5)3 -Catalyzed Hydroarylation of Aryl Alkynes for the Synthesis of 1,1-Diaryl and Triaryl Substituted Alkenes" Eur. J. Org. Chem. 2021,5238     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. DOI:10.1039/D1CP03934B     PDF 

Yang Wang*, Mo Yang, Yuan-Yuan Sun, Zheng-Guang Wu, Hong Dai* and Shuhua Li*, ''An Efficient Approach for 3,3-Disubstituted Oxindoles Synthesis: Aryl Iodine Catalyzed Intramolecular C−N Bond Oxidative Cross-Coupling" Org. Lett. 2021,23,8750     PDF 

Wei Li*, Haibo Ma*,Shuhua Li and Jing Ma*, "Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning"  Chem. Sci. 2021,12,14987     PDF