Xinda Huang, Benkun Hong, Gehua Wen, Shuhua Li* and Limin Zheng* " Photo-controllable heterostructured crystals of metal–organic frameworks via reversible photocycloaddition " 
Chem. Sci. 2023, 14, 1852     PDF  

Benkun Hong, Tao Fang, Wei Li* and Shuhua Li* " Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach " J. Chem. Phys. 2023, 158, 044117     PDF  

Yan Xiong, Bang Li, Yuming Gu, Tong Yan, Zhigang Ni, Shuhua Li,Jing Lin Zuo*, Jing Ma* and Zhong Jin* "Photocatalytic nitrogen fixation under an ambient atmosphere using a porous coordination polymer with bridging dinitrogen anions " 
Nat. Chem. 2023, 15, 286–293     PDF  

Qin Zhu, Shuoqi Zhang, Jing Ma, Jun Zhu*, Shuhua Li* and Guixiang Zeng* "Catalytic Mechanisms of Transfer Hydrogenation of Azobenzene with Ammonia Boraneby Pincer Bismuth Complex: Crucial Role of C=N Functional Group on the Pincer Ligand " 
Chem Asian J. 2023, 18, e202201069     PDF  

Dongbo Zhao, Kang Liao, Benkun Hong, Wei Li* and Shuhua Li* "Accurate and efficient prediction of vibrational circular dichroism spectra of condensed-phase systems with the generalized energy-based fragmentation method " Electron. Struct. 2023, 5, 014001     PDF  

Tianwei Liu, Mo Yang, Jianghua He, Shuhua Li* and Yuetao Zhang* "Direct synthesis of sila-benzoazoles through hydrosilylation and rearrangement cascade reaction of benzoazoles and silanes "  Nat. Commun. 2023, 14, 703     PDF  

Wenqing Wei, Shuo Liu, Guoao Li, Kaihui Mao, Ka Wang, Xiaobing Xu*, Shuhua Li* and Xinglong Wu* "Magnetoelectricity-Mediated Tunable Absorption and Release of Peroxide Dianions "  Nano Lett. 2023, 23, 3694−3700     PDF  

Xueting Liu, Yaoqiang Wang, Shengda Chen, Qingqing Jia, Guoqiang Wang* and Shuhua Li* "Direct benzylic polychlorination of (poly)azines with N-chlorosuccinimide "  Org. Chem. Front. 2023,10, 3336     PDF  

Jun Huo, Jianghao Chen, Pei Liu, Benkun Hong, Jian Zhang, Hao Dong* and Shuhua Li* "Microscopic Mechanism of Proton Transfer in Pure Water under Ambient Conditions "  J. Chem. Theory Comput. 2023,19, 4243−4254     PDF  

Haodong Zhang, Jingxiang Zou, Xiaochuan Ren and Shuhua Li* "Equation-of-Motion Block-Correlated Coupled Cluster Method for Excited Electronic States of Strongly Correlated Systems"  J. Phys.Chem.Lett. 2023,14,6792−6799 learn more    PDF  

Guoao Li, Zhenxing Li, Liuzhou Gao, Shengda Chen, Guoqiang Wang * and Shuhua Li * "Combined molecular dynamics and coordinate driving method for automatically searching complicated reaction pathways"  Phys. Chem. Chem. Phys. 2023, 25, 23696     PDF  

Liuzhou Gao, Xinyi Liang, Linke He, Guoao Li, Shengda Chen, Jia Cao, Jing Ma, Guoqiang Wang* and Shuhua Li *"Base-mediated C–B bond activation of benzylic boronate for the rapid construction of b-silyl/boryl functionalized 1,1-diarylalkanes from aromatic alkenes"  Chem. Sci. 2023, 14, 11881. learn more    PDF  

Yuqi Wang, Yang Guo*, Frank Neese, Edward F. Valeev, Wei Li and Shuhua Li*"Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules"  J. Chem.Theory Comput. 2023, 19, 8076–8089     PDF  

Wei Li, Yuqi Wang, Zhigang Ni and Shuhua Li*"Cluster-in-Molecule Local Correlation Method for Dispersion Interactions in Large Systems and Periodic Systems"  Acc. Chem. Res. 2023, 56, 3462–3474     PDF  

Jun Huo, Yijian Zhang, Kaiyu Zhang, Pei Liu, Benkun Hong, Hao Dong* and Shuhua Li*"Accurate modeling of aqueous chemistry at the nano-/micro-scale"  Sci Sin Chim, 2023, 53,doi: 10.1360/SSC-2023-0205     PDF