Shu-Hua Li (Shuhua Li)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 71

Top Venues

Journal of chemical theory and computation

Nature communications

Chemical science

Chemistry (Weinheim an der Bergstrasse, Germany)

Nanjing University

Nanjing University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Nanjing University

China

Associated professor/ Professor (since 2002) :: School of Chemistry and Chemical Engineering

Education History

Nanjing University

China

PHD :: School of Chemistry and Chemical Engineering

Publications

Jiasheng Guo, Chenning Yu, Kenan Li, Yijian Zhang, Guoqiang Wang, Shu-Hua Li, Hao Dong
Retrosynthesis Zero: Self-Improving Global Synthesis Planning Using Reinforcement Learning. Journal of chemical theory and computation 20 (11) (2024)
Xiaochuan Ren, Jingxiang Zou, Haodong Zhang, Wei Li, Shu-Hua Li
Block-Correlated Coupled Cluster Theory with up to Four-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems. The journal of physical chemistry letters (2024)
Yang Zheng, Zhigang Ni, Yuqi Wang, Wei Li, Shu-Hua Li
Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems. Journal of chemical theory and computation 20 (9) (2024)
Luhan Dai, Yulong Fu, Mengran Wei, Fangyuan Wang, Bailin Tian, Guoqiang Wang, Shu-Hua Li, Mengning Ding
Harnessing Electro-Descriptors for Mechanistic and Machine Learning Analysis of Photocatalytic Organic Reactions. Journal of the American Chemical Society 146 (28) (2024)
Yang Zheng, Zhigang Ni, Yuqi Wang, Wei Li, Shu-Hua Li
Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems. Journal of chemical theory and computation (2024)
Xiaochuan Ren, Jingxiang Zou, Haodong Zhang, Wei Li, Shu-Hua Li
Block-Correlated Coupled Cluster Theory with up to Four-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems. The journal of physical chemistry letters 15 (3) (2024)
Luhan Dai, Yulong Fu, Mengran Wei, Fangyuan Wang, Bailin Tian, Guoqiang Wang, Shu-Hua Li, Mengning Ding
Harnessing Electro-Descriptors for Mechanistic and Machine Learning Analysis of Photocatalytic Organic Reactions. Journal of the American Chemical Society (2024)
Jiasheng Guo, Chenning Yu, Kenan Li, Yijian Zhang, Guoqiang Wang, Shu-Hua Li, Hao Dong
Retrosynthesis Zero: Self-Improving Global Synthesis Planning Using Reinforcement Learning. Journal of chemical theory and computation (2024)
Xiaoshi Su, Guoao Li, Linke He, Shengda Chen, Xiaoliang Yang, Guoqiang Wang, Shu-Hua Li
Nickel-catalyzed, silyl-directed, ortho-borylation of arenes via an unusual Ni(II)/Ni(IV) catalytic cycle. Nature communications 15 (1) (2024)
Tianwei Liu, Mo Yang, Jianghua He, Shu-Hua Li, Yue-Tao Zhang
Direct synthesis of sila-benzoazoles through hydrosilylation and rearrangement cascade reaction of benzoazoles and silanes. Nature communications 14 (1) (2023)
Wentian Zou, Mo Yang, Linke He, Liuzhou Gao, Guoqiang Wang, Shu-Hua Li
Mechanistic Insights into the Metal-Free Deoxygenative Borylation of Ketones and Aldehydes with Bis(catecholato)diborane. Chemistry (Weinheim an der Bergstrasse, Germany) 29 (15) (2023)
Tianwei Liu, Mo Yang, Jianghua He, Shu-Hua Li, Yue-Tao Zhang
Direct synthesis of sila-benzoazoles through hydrosilylation and rearrangement cascade reaction of benzoazoles and silanes. Nature communications 14 (1) (2023)
Ben-Kun Hong, Tao Fang, Wei Li, Shu-Hua Li
Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach. The Journal of chemical physics 158 (4) (2023)
Wentian Zou, Mo Yang, Linke He, Liuzhou Gao, Guoqiang Wang, Shu-Hua Li
Mechanistic Insights into the Metal-Free Deoxygenative Borylation of Ketones and Aldehydes with Bis(catecholato)diborane. Chemistry (Weinheim an der Bergstrasse, Germany) 29 (15) (2023)
Tianwei Liu, Mo Yang, Jianghua He, Shu-Hua Li, Yue-Tao Zhang
Direct synthesis of sila-benzoazoles through hydrosilylation and rearrangement cascade reaction of benzoazoles and silanes. Nature communications 14 (1) (2023)
Yuqi Wang, Yang Guo, Frank Neese, Edward F Valeev, Wei Li, Shu-Hua Li
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of chemical theory and computation (2023)
Xin-Da Huang, Ben-Kun Hong, Ge-Hua Wen, Shu-Hua Li, Li-Min Zheng
Photo-controllable heterostructured crystals of metal-organic frameworks via reversible photocycloaddition. Chemical science 14 (7) (2023)
Tianwei Liu, Mo Yang, Jianghua He, Shu-Hua Li, Yue-Tao Zhang
Direct synthesis of sila-benzoazoles through hydrosilylation and rearrangement cascade reaction of benzoazoles and silanes. Nature communications 14 (1) (2023)
Xin-Da Huang, Ben-Kun Hong, Ge-Hua Wen, Shu-Hua Li, Li-Min Zheng
Photo-controllable heterostructured crystals of metal-organic frameworks via reversible photocycloaddition. Chemical science 14 (7) (2023)
Wei Li, Yuqi Wang, Zhigang Ni, Shu-Hua Li
Cluster-in-Molecule Local Correlation Method for Dispersion Interactions in Large Systems and Periodic Systems. Accounts of chemical research (2023)
Tianwei Liu, Mo Yang, Jianghua He, Shu-Hua Li, Yue-Tao Zhang
Direct synthesis of sila-benzoazoles through hydrosilylation and rearrangement cascade reaction of benzoazoles and silanes. Nature communications 14 (1) (2023)
Wenqing Wei, Shuo Liu, Guoao Li, Kaihui Mao, Ka Wang, Xiaobing Xu, Shu-Hua Li, Xinglong Wu
Magnetoelectricity-Mediated Tunable Absorption and Release of Peroxide Dianions. Nano letters (2023)
Jun Huo, Jianghao Chen, Pei Liu, Ben-Kun Hong, Jian Zhang, Hao Dong, Shu-Hua Li
Microscopic Mechanism of Proton Transfer in Pure Water under Ambient Conditions. Journal of chemical theory and computation (2023)
Haodong Zhang, Jingxiang Zou, Xiaochuan Ren, Shu-Hua Li
Equation-of-Motion Block-Correlated Coupled Cluster Method for Excited Electronic States of Strongly Correlated Systems. The journal of physical chemistry letters (2023)
Liuzhou Gao, Xueting Liu, Guoao Li, Shengda Chen, Jia Cao, Guoqiang Wang, Shu-Hua Li
1,2-Silylpyridylation Reaction of Aryl Alkenes with Silylboronate. Organic letters 24 (31) (2022)
Qin Zhu, Shuoqi Zhang, Jing Ma, Jun Zhu, Shu-Hua Li, Guixiang Zeng
Catalytic Mechanisms of Transfer Hydrogenation of Azobenzene with Ammonia Borane by Pincer Bismuth Complex: Crucial Role of C=N Functional Group on the Pincer Ligand. Chemistry, an Asian journal (2022)
Zijing Guo, Kaihui Mao, Guodong Ma, Guoao Li, Qifan Wu, Jian Chen, Song-Song Bao, Geliang Yu, Shu-Hua Li, Jinlei Zhang, Xinglong Wu
Light-Induced Tunable Ferroelectric Polarization in Dipole-Embedded Metal-Organic Framework. Nano letters (2022)
Yan Xiong, Bang Li, Yuming Gu, Tong Yan, Zhigang Ni, Shu-Hua Li, Jing-Lin Zuo, Jing Ma, Zhong Jin
Photocatalytic nitrogen fixation under an ambient atmosphere using a porous coordination polymer with bridging dinitrogen anions. Nature chemistry (2022)
Jia Cao, Guoao Li, Guoqiang Wang, Liuzhou Gao, Shu-Hua Li
Iodoperfluoroalkylation of unactivated alkenes via pyridine-boryl radical initiated atom-transfer radical addition. Organic & biomolecular chemistry 20 (14) (2022)
Jiahui Du, Kang Liao, Jing Ma, Wei Li, Shu-Hua Li
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems. Journal of chemical theory and computation (2022)
Yunzhi Li, Dong Wang, Fangjia Fu, Qiying Xia, Wei Li, Shu-Hua Li
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy-based fragmentation method. Journal of computational chemistry 43 (10) (2022)
Wentian Zou, Liuzhou Gao, Jia Cao, Zhenxing Li, Guoao Li, Guoqiang Wang, Shu-Hua Li
Mechanistic Insight into Hydroboration of Imines from Combined Computational and Experimental Studies. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (11) (2022)
Wentian Zou, Mo Yang, Linke He, Liuzhou Gao, Guoqiang Wang, Shu-Hua Li
Mechanistic Insights into the Metal-Free Deoxygenative Borylation of Ketones and Aldehydes with Bis(catecholato)diborane. Chemistry (Weinheim an der Bergstrasse, Germany) (2022)
Yan Xiong, Bang Li, Yuming Gu, Tong Yan, Zhigang Ni, Shu-Hua Li, Jing-Lin Zuo, Jing Ma, Zhong Jin
Photocatalytic nitrogen fixation under an ambient atmosphere using a porous coordination polymer with bridging dinitrogen anions. Nature chemistry 15 (2) (2022)
Yuqi Wang, Zhigang Ni, Frank Neese, Wei Li, Yang Guo, Shu-Hua Li
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems. Journal of chemical theory and computation 18 (11) (2022)
Kang Liao, Shiyu Dong, Zheng Cheng, Wei Li, Shu-Hua Li
Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions. Physical chemistry chemical physics : PCCP 24 (31) (2022)
Jingxiang Zou, Qingchun Wang, Xiaochuan Ren, Yuqi Wang, Haodong Zhang, Shu-Hua Li
Efficient Implementation of Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Strongly Correlated Systems. Journal of chemical theory and computation 18 (9) (2022)
Hui Chen, Mo Yang, Guoqiang Wang, Liuzhou Gao, Zhigang Ni, Jingxiang Zou, Shu-Hua Li
B(C6F5)3-Catalyzed Sequential Additions of Terminal Alkynes to para-Substituted Phenols: Selective Construction of Congested Phenol-Substituted Quaternary Carbons. Organic letters 23 (14) (2021)
Wei Li, Hai-Bo Ma, Shu-Hua Li, Jing Ma
Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning. Chemical science 12 (45) (2021)
Guoqiang Wang, Xiaoshi Su, Liuzhou Gao, Xueting Liu, Guoao Li, Shu-Hua Li
Borane-catalyzed selective dihydrosilylation of terminal alkynes: reaction development and mechanistic insight. Chemical science 12 (32) (2021)
Kang Liao, Shirong Wang, Wei Li, Shu-Hua Li
Generalized energy-based fragmentation approach for calculations of solvation energies of large systems. Physical chemistry chemical physics : PCCP 23 (35) (2021)
Yang Wang, Mo Yang, Yuan-Yuan Sun, Zheng-Guang Wu, Hong Dai, Shu-Hua Li
An Efficient Approach for 3,3-Disubstituted Oxindoles Synthesis: Aryl Iodine Catalyzed Intramolecular C-N Bond Oxidative Cross-Coupling. Organic letters 23 (22) (2021)
Fangjia Fu, Kang Liao, Ziteng Liu, Daocheng Hong, Haitang Yang, Yuxi Tian, Wei Wei, Chun-Gen Liu, Shu-Hua Li, Jing Ma, Wei Li
Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO. The journal of physical chemistry. B 125 (2) (2021)
Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li, Shu-Hua Li
Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning. Physical chemistry chemical physics : PCCP (2021)
Zhigang Ni, Yang Guo, Frank Neese, Wei Li, Shu-Hua Li
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of chemical theory and computation 17 (2) (2021)
Lei Zhang, Qin Zhu, Liuzhou Gao, Linlin Yang, Wei Li, Shu-Hua Li, Jun Zhu, Wei Wang, Guixiang Zeng
Rational design of the nickel-borane complex for efficient hydrogenation of styrene. Journal of computational chemistry 42 (8) (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, Li-Min Zheng
From helices to superhelices: hierarchical assembly of homochiral van der Waals 1D coordination polymers. Chemical science 12 (38) (2021)
Dongbo Zhao, Xiaoling Shen, Zheng Cheng, Wei Li, Hao Dong, Shu-Hua Li
Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. Journal of chemical theory and computation 16 (5) (2020)
Jingxiang Zou, Ke Niu, Hai-Bo Ma, Shu-Hua Li, Wei-Hai Fang
Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals. The journal of physical chemistry. A 124 (40) (2020)
Qingchun Wang, Mingzhou Duan, Enhua Xu, Jingxiang Zou, Shu-Hua Li
Describing Strong Correlation with Block-Correlated Coupled Cluster Theory. The journal of physical chemistry letters 11 (18) (2020)
Zheng Cheng, Dongbo Zhao, Jing Ma, Wei Li, Shu-Hua Li
An On-the-Fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems. The journal of physical chemistry. A 124 (24) (2020)
Wei Li, Hao Dong, Jing Ma, Shu-Hua Li
Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach. Accounts of chemical research 54 (1) (2020)
Yuxuan Chen, Bailin Tian, Zheng Cheng, Xiaoshan Li, Min Huang, Yuxia Sun, Shuai Liu, Xu Cheng, Shu-Hua Li, Mengning Ding
Electro-Descriptors for the Performance Prediction of Electro-Organic Synthesis. Angewandte Chemie (International ed. in English) 60 (8) (2020)
Zhigang Ni, Yuqi Wang, Wei Li, Peter Pulay, Shu-Hua Li
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems. Journal of chemical theory and computation 15 (6) (2019)
Weipeng Li, Dandan Yuan, Guoqiang Wang, Yue Zhao, Jin Xie, Shu-Hua Li, Chengjian Zhu
Cooperative Au/Ag Dual-Catalyzed Cross-Dehydrogenative Biaryl Coupling: Reaction Development and Mechanistic Insight. Journal of the American Chemical Society 141 (7) (2019)
Yuqi Wang, Zhigang Ni, Wei Li, Shu-Hua Li
Cluster-in-Molecule Local Correlation Approach for Periodic Systems. Journal of chemical theory and computation 15 (5) (2019)
Guoqiang Wang, Liuzhou Gao, Hui Chen, Xueting Liu, Jia Cao, Shengda Chen, Xu Cheng, Shu-Hua Li
Chemoselective Borane-Catalyzed Hydroarylation of 1,3-Dienes with Phenols. Angewandte Chemie (International ed. in English) 58 (6) (2019)
Jia Cao, Guoqiang Wang, Liuzhou Gao, Hui Chen, Xueting Liu, Xu Cheng, Shu-Hua Li
Perfluoroalkylative pyridylation of alkenes via 4-cyanopyridine-boryl radicals. Chemical science 10 (9) (2019)
Yunzhi Li, Dandan Yuan, Qingchun Wang, Wei Li, Shu-Hua Li
Accurate prediction of the structure and vibrational spectra of ionic liquid clusters with the generalized energy-based fragmentation approach: critical role of ion-pair-based fragmentation. Physical chemistry chemical physics : PCCP 20 (19) (2018)
Qingchun Wang, Jingxiang Zou, Enhua Xu, Peter Pulay, Shu-Hua Li
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems. Journal of chemical theory and computation 15 (1) (2018)
Zhigang Ni, Wei Li, Shu-Hua Li
Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems. Journal of computational chemistry 40 (10) (2018)
Jia Cao, Guoqiang Wang, Liuzhou Gao, Xu Cheng, Shu-Hua Li
Organocatalytic reductive coupling of aldehydes with 1,1-diarylethylenes using an in situ generated pyridine-boryl radical. Chemical science 9 (15) (2018)
Dingyuan Yan, Guoqiang Wang, Feng Xiong, Wei-Yin Sun, Zhuangzhi Shi, Yi Lu, Shu-Hua Li, Jing Zhao
A selenium-catalysed para-amination of phenols. Nature communications 9 (1) (2018)
Manyi Yang, Lijiang Yang, Guoqiang Wang, Yanzi Zhou, Dai-Qian Xie, Shu-Hua Li
Combined Molecular Dynamics and Coordinate Driving Method for Automatic Reaction Pathway Search of Reactions in Solution. Journal of chemical theory and computation 14 (11) (2018)
Lei Zhang, Wei Li, Tao Fang, Shu-Hua Li
Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures. The journal of physical chemistry. A 121 (20) (2017)
Dongbo Zhao, Ruiheng Song, Wei Li, Jing Ma, Hao Dong, Shu-Hua Li
Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. Journal of chemical theory and computation 13 (11) (2017)
Dongbo Zhao, Ling Yang, Yigao Yuan, Hanchen Wang, Hao Dong, Shu-Hua Li
Molecular Mechanism of Self-Assembly of Aromatic Oligoamides into Interlocked Double-Helix Foldamers. The journal of physical chemistry. B 121 (43) (2017)
Guoqiang Wang, Jia Cao, Liuzhou Gao, Wenxin Chen, Wenhao Huang, Xu Cheng, Shu-Hua Li
Metal-Free Synthesis of C-4 Substituted Pyridine Derivatives Using Pyridine-boryl Radicals via a Radical Addition/Coupling Mechanism: A Combined Computational and Experimental Study. Journal of the American Chemical Society 139 (10) (2017)
Manyi Yang, Jingxiang Zou, Guoqiang Wang, Shu-Hua Li
Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method. The journal of physical chemistry. A 121 (6) (2017)
Dandan Yuan, Yunzhi Li, Zhigang Ni, Peter Pulay, Wei Li, Shu-Hua Li
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method. Journal of chemical theory and computation 13 (6) (2017)
Jiyang Zhao, Shu-Hua Li
Charge-Transfer-Induced para-Selective sp2 C-H Bond Activation of Arenes by Use of a Hypervalent Iodine Compound: A Theoretical Study. The Journal of organic chemistry 82 (6) (2017)

Shu-Hua Li.css-eqlu8i{font-size:small;padding-left:4px;} (Shuhua Li)

Publication Activity (10 Years)

Top Topics

Top Venues

Shu-Hua Li (Shuhua Li)