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Xiaochuan Ren, Jingxiang Zou, Haodong Zhang, Wei Li* and Shuhua Li*"Block-Correlated Coupled Cluster Theory with up to Four-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems" J. Phys. Chem. Lett. 2024, 15, 3, 693–700
Jia Cao, Liuzhou Gao, Guoqiang Wang * and Shuhua Li *"Visible light catalyzed arylsilylation of alkenes to construct silicon-containing 1,1-diaryl moieties" Green Chem. 2024, 26,4785
Yang Zheng, Zhigang Ni, Yuqi Wang, Wei Li* and Shuhua Li*"Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems" J. Chem. Theory Comput. 2024, 20, 9, 3626–3636
Jiasheng Guo, Chenning Yu, Kenan Li, Yijian Zhang, Guoqiang Wang, Shuhua Li* and Hao Dong*"Retrosynthesis Zero: Self-Improving Global Synthesis Planning Using Reinforcement Learning" J. Chem. Theory Comput. 2024,20,4921-4938
Luhan Dai, Yulong Fu, Mengran Wei, Fangyuan Wang, Bailin Tian, Guoqiang Wang*, Shuhua Li* and Mengning Ding*"Harnessing Electro-Descriptors for Mechanistic and Machine Learning Analysis of Photocatalytic Organic Reactions" J. Am. Chem. Soc. 2024,146,19019-19029
Xiaoshi Su, Guoao Li, Linke He, Shengda Chen, Xiaoliang Yang, Guoqiang Wang* and Shuhua Li* "Nickel-catalyzed, silyl-directed, ortho-borylation of arenes via an unusual Ni(II)/Ni(IV) catalytic cycle" Nature Communications 2024,15,7549
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
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
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
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
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
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
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
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
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
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
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.
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.
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
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
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
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
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
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
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
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
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
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
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
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
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
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 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.
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
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
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
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
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
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
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
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
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
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
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
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
Dongbo Zhao, Xiaoling Shen, Zheng Cheng, Wei Li, Hao Dong* and Shuhua Li*, "Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method", J. Chem. Theory Comput. 2020,16,2995
Congjun Zhu, Jie Dong, Xueting Liu, Liuzhou Gao, Yue Zhao, Jin Xie*, Shuhua Li*, and Chengjian Zhu*, "Photoredox Controlled β-Regioselective Radical Hydroboration of Activated Alkenes with NHC-Boranes", Angew. Chem. Int. Ed. 2020,59,12817
Zheng Cheng , Dongbo Zhao, Jing Ma , Wei Li* and Shuhua Li*,"An On-the-fly Approach to Construct Generalized Energy‒Based Fragmentation Machine Learning Force Fields of Complex Systems", J. Phys. Chem. A , 2020, 124, 5007
Pan Gao, Liuzhou Gao， Longlong Xi，Zedong Zhang， Shuhua Li * and Zhuangzhi Shi *,"Enantioselective copper-catalysed defluorosilylation of trifluoro-methylated alkenes with silylboronates", Org. Chem. Front 2020, 7, 2618
Gaowen Zhai, Xueting Liu, Wentao Ma, Guoqiang Wang, Liu Yang, Shuhua Li*, Youting Wu* and Xingbang Hu*,"B(C6F5)3-Catalyzed Tandem Friedel-Crafts and C-H/C-O Coupling Reactions of Dialkylanilines ", Chem. Asian J. 2020, 15, 3082
Ting Xie, Guo-Qiang Wang, Ya-Wen Wang, Weidong Rao, Haiyan Xu, Shuhua Li*, Zhi-Liang Shen*, Xue-Qiang Chu*,"Selective Quadruple C(sp3 )-F Functionalization of Polyfluoroalkyl Ketones ", iScience 2020, 23, 101259
Qingchun Wang, Mingzhou Duan, Enhua Xu, Jingxiang Zou, Shuhua Li*,"Describing Strong Correlation with Block-Correlated Coupled Cluster Theory ", J. Phys. Chem. Lett., 2020，11，7536
Liuzhou Gao, Guoqiang Wang, Hui Chen, Jia Cao, Xiaoshi Su, Xueting Liua Mo Yang, Xu Cheng, and Shuhua Li* ,"Metal-Free Reductive Coupling of Aliphatic Aldehydes/Ketones with 4-Cyanopyridines: Expanded Scope and Mechanistic Studies ", Org. Chem. Front., 2020, 7, 2744
Jingxiang Zou, Ke Niu, Haibo Ma*, Shuhua Li*, and Wei-Hai Fang* ,"Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals ", J. Phys. Chem. A, 2020, 124, 8321
Zhigang Ni,Wei Li* and Shuhua Li*, "Fully optimized implementation of the cluster-in- molecule local correlation approach for electron correlation calculations of large systems", J.Comput.Chem.2019,40,1130
Fangjia Fu,Kang Liao,Jing Ma, Zheng Cheng,Dong Zheng,Liuzhou Gao,Chungen Liu*,Shuhua Li and Wei Li*, "How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases", Phys. Chem. Chem. Phys. 2019,40,1130
Qingchun Wang,Jingxiang Zou,Enhua Xu,Peter Pulay* and Shuhua Li* "Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems ", J. Chem. Theory Comput. 2019,15,141
Guoqiang Wang, Liuzhou Gao, Hui Chen, Xueting Liu, Jia Cao, Shengda Chen, Xu Cheng, and Shuhua Li*, "Chemoselective Borane-Catalyzed Hydroarylation of 1,3-Dienes with Phenols ", Angew. Chem. Int. Ed. ,2019,58,1694
Jia Cao, Guoqiang Wang, Liuzhou Gao, Hui Chen, Xueting Liu, Xu Cheng and Shuhua Li* , "Perfluoroalkylative pyridylation of alkenes via 4-cyanopyridine-boryl radicals ", Chem. Sci. ,2019,10, 2767
Weipeng Li,Dandan Yuan, Guoqiang Wang,Yue Zhao,Jin Xie*, Shuhua Li*, and Chengjian Zhu* , "Cooperative Au/Ag Dual-Catalyzed Cross-Dehydrogenative Biaryl Coupling: Reaction Development and Mechanistic Insight ", J. Am. Chem. Soc. ,2019, 141, 3187
Yuqi Wang, Zhigang Ni, Wei Li* and Shuhua Li*, "Cluster-in-Molecule Local Correlation Approach for Periodic Systems ", J. Chem. Theory Comput., 2019,15,2933
Zhigang Ni, Yuqi Wang, Wei Li, Peter Pulay, and Shuhua Li "Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and its Application to Geometry Optimizations of Large Systems ", J. Chem. Theory Comput., 2019，15，3623
Pan Gao，Guoqiang Wang，Longlong Xi，Minyan Wang， Shuhua Li* and Zhuangzhi Shi*, "Transition‐Metal‐Free Defluorosilylation of Fluoroalkenes with Silylboronates ", Chin. J. Chem., 2019, 37, 1009.
Manyi Yang, Guoqiang Wang, Jingxiang Zou and Shuhua Li*, "Mechanistic Insight Into the AuCN Catalyzed Annulation Reaction of Salicylaldehyde and Aryl Acetylene: Cyanide Ion Promoted Umpolung Hydroacylation/Intramolecular Oxa-Michael Addition Mechanism ", Front. Chem., 2019，7:557.
Liuzhou Gao, Guoqiang Wang, Jia Cao, Hui Chen, Yuming Gu, Xueting Liu, Xu Cheng, Jing Ma, and Shuhua Li*, "Lewis Acid-Catalyzed Selective Reductive Decarboxylative Pyridylation of N-Hydroxyphthalimide Esters: Synthesis of Congested Pyridine-Substituted Quaternary Carbons ", ACS Catal., 2019，9，10142.
Wei Li*, Mingzhou Duan, Kang Liao, Benkun Hong, Zhigang Ni, Jing Ma and Shuhua Li*, "Improved generalized energy-based fragmentation approach and its applications to the binding energies of supramolecular complexes", Electron. Struct. , 2019, 1, 044003.
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