論文專著：
出版專著：
1．Li, W., Dong, H., Li, S.* “Relative energies of proteins and water clusters predicted with the generalized energy-based fragmentation approach” in “Frontiers in quantum systems in chemistry and physics”, edited by S. Wilson et al. (Springer, Berlin, 2008), pp. 289-299.
2. Li, S.*, Li, W. “Fragment energy approach to Hartree-Fock calculations of macromolecules” Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 2008, 104, 256
3. Shen, J., Fang, T., Li, S.* “Performance of block correlated coupled cluster method with the CASSCF reference function for carbon-carbon bond breaking in hydrocarbons” in “Advances in the Theory of Atomic and Molecular Systems”, edited by P. Piecuch et al. (Springer Science+Business Media B.V.,2009), pp. 241-255.
4. Li, S. and Shuai, Z. “耦合簇方法的研究進展” in “理論化學原理與應用”（帥志剛、邵久書等編著）, 科學出版社, 北京，2008年。
5. Fang, T., Shen, J., Li, S.* “Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: The general formalism and applications” in “Recent Progress in Coupled Cluster Methods: Theory and Applications” edited by P. Carsky，J. Paldus，and J. Pittner (Springer Science+Business Media B.V., 2010), pp 145-174.
發表英文論文：
2022：
[198] 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
[197] Lei Zhang, Zheng Cheng, Wei Li*, 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
[196] 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. DOI:10.1039/d2ob00453d. PDF
[195] 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
2021：
[194] 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
[193] 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
[192] 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
[191] 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
[190] 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
[189] 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
[188] 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
[187] 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
[186] 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
[185] 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
[184] 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
[183] 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
[182] Yang Wang*, Mo Yang, Yuan-Yuan Sun, Zheng-Guang Wu, Hong Dai* and Shuhua Li*, ''An E ffi cient Approach for 3,3-Disubstituted Oxindoles Synthesis: Aryl Iodine Catalyzed Intramolecular C − N Bond Oxidative Cross- Coupling " Org. Lett. 2021,23,8750 PDF
[181] 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
2020：
[180] 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 PDF
[179] 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 PDF
[178] 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 PDF
[177] 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 PDF
[176] 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 PDF
[175] 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 PDF
[174] 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 PDF
[173] 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 PDF
[172] 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 PDF
2019：
[171] 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 learn more PDF
[170] 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 PDF
[169] 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 learn more PDF
[168] 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 learn more PDF
[167] 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 learn more PDF
[166] 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 PDF
[165] 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 PDF
[164] 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 PDF
[163] 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. PDF
[162] 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. PDF
[161] 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. PDF
[160] 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. PDF
2018：
[159] Yunzhi Li, Dandan Yuan, Qingchun Wang, Wei Li and Shuhua 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", Phys. Chem. Chem. Phys., 2018, 20, 13547. learn more PDF
[158] Jia Cao, Guoqiang Wang, Liuzhou Gao, Xu Cheng and Shuhua Li*, "Organocatalytic reductive coupling of aldehydes with 1,1-diarylethylenes using an in situ generated pyridine-boryl radical", Chem. Sci. , 2018 , 9, 3664. learn more PDF
[157] Liuzhou Gao, Guoqiang Wang, Jia Cao, Dandan Yuan, Cheng Xu, Xuewen Guo and Shuhua Li*, "Organocatalytic decarboxylative alkylation of N-hydroxy-phthalimide esters enabled by pyridine-boryl radicals", Chem. Commun.,2018, 54,11534 learn more PDF
[156] Jiefeng Hu, Guoqiang Wang, Shuhua Li*, and Zhuangzhi Shi*, "Selective C−N Borylation of Alkyl Amines Promoted by Lewis Base",Angew. Chem. Int. Ed, 2018,57,1 learn more PDF
[155] Dandan Yuan, Yunzhi Li, Wei Li and Shuhua Li* , "Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method ", Phys.Chem.Chem.Phys. ,2018, 20, 28894 learn more PDF
[154] Manyi Yang,Lijiang Yang,Guoqiang Wang,Yanzi Zhou*, Daiqian Xie and Shuhua Li*, "Combined Molecular Dynamics and Coordinate Driving Method for Automatic Reaction Pathway Search of Reactions in Solution ", J. Chem. Theory Comput. 2018,14,5787 learn more PDF
[153] Dingyuan Yan,Guoqiang Wang,Feng Xiong,Wei-Yin Sun,Zhuangzhi Shi,Yi Lu*,Shuhua Li* and Jing Zhao*, "A selenium-catalysed para-amination of phenols ", Nat.Commun. ,2018,9,4293 PDF
2017：
[152] Dongbo Zhao, Ling Yang, Yigao Yuan, Hanchen Wang, Hao Dong* and Shuhua Li*, "Molecular Mechanism of Self-Assembly of Aromatic Oligoamides Into Interlocked Double-Helix Foldamers", J. Phys. Chem. B , 2017, 121, 10064. PDF
[151] Dongbo Zhao, Ruiheng Song, Wei Li , Jing Ma , Hao Dong* and Shuhua Li*, "Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method", J. Chem. Theory Comput., 2017, 13, 5231. PDF
[150] Yunzhi Li, Guoqiang Wang, Wei Li, Yue Wang and Shuhua Li*, "Understanding the polymorphism-dependent emission properties of molecular crystals using a refined QM/MM approach", Phys. Chem. Chem. Phys., 2017, 19, 17516. PDF
[149] Lei Zhang, Wei Li*, Tao Fang and Shuhua Li, "Accurate Relative Energies and Binding Energies of Large Ice–Liquid Water Clusters and Periodic Structures", J. Phys. Chem. A, 2017, 121, 4030. PDF
[148] Dandan Yuan, Yunzhi Li, Zhigang Ni, Peter Pulay, Wei Li* and Shuhua Li*,"Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method", J. Chem. Theory Comput., 2017, 13, 2696. PDF
[147] Jingxiang Zou, Jun Shen, Enhua Xu, Tao Fang and Shuhua Li*," Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework", Acta Phys. -Chim. Sin.,2017, 33, 1277. PDF
[146] Fang Wang, Dongbo Zhao, Hao Dong , Ling Jiang ,Yunfei Liu* and Shuhua Li*,"Terahertz spectra of DNA nucleobase crystals: A joint experimental and computational study",Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2017, 179, 255. PDF
[145] Fandian Meng, Yunzhi Li, Wenjie Zhang, Shuhua Li*, Yiwu Quan* and Yixiang Cheng*,"Circularly polarized luminescence based chirality transfer of the chiral BINOL moiety via rigid π-conjugation chain backbone structures ",Polym. Chem., 2017, 8, 1555. PDF
[144] Manyi Yang, Jingxiang Zou, Guoqiang Wang, and Shuhua Li*,"Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method ",J. Phys. Chem. A, 2017, 121，1351. PDF
[143] Tao Fang, Yunzhi Li, Shuhua Li*, "Generalized energy-based fragmentation approach for modeling condensed phase systems",Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017, 7, 1297. PDF
[142] Jiyang Zhao , Shuhua Li*, "Charge-Transfer-induced para-selective sp2 C-H Bond Activation of Arenes by Use of a Hypervalent Iodine Compound: A Theoretical Study ", J. Org. Chem., 2017, 82, 2984. PDF
[141] Guoqiang Wang, Jia Cao, Liuzhou Gao, Wenxin Chen, Wenhao Huang, Xu Cheng*, and Shuhua 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 ",J. Am. Chem. Soc., 2017, 139, 3904. learn more PDF
[140] Pan Xu,Guoqiang Wang,Zhongkai Wu,Shuhua Li*,Chengjian Zhu*,"Rh(III)-catalyzed double C–H activation of aldehyde hydrazones: a route for functionalized 1H-indazole synthesis ",Chem. Sci, 2017, 8, 1303. PDF
2016：
[139] Wei Li, Yunzhi Li, Ruochen Lin, and Shuhua Li*,"Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems ",J. Phys. Chem. A, 2016, 120, 9667. PDF
[138] Fei Li,Yunzhi Li,Guo Wei,Yuxiang Wang,Shuhua Li*,Yixiang Cheng* ,"Circularly Polarized Luminescence of Chiral Perylene Diimide Based Enantiomers Triggered by Supramolecular Self-Assembly ",Chem.Eur.J, 2016,22,12910. PDF
[137] Dandan Yuan, Xiaoling Shen, Wei Li and Shuhua Li*, "Are fragment-based quantum chemistry methods applicable to medium-sized water clusters? ",Phys. Chem. Chem. Phys., 2016,18, 16491. PDF
[136] Yuxiang Wang, Yunzhi Li, Shuai Liu, Fei Li, Chengjian Zhu, Shuhua Li*and Yixiang Cheng* ,"Regulating Circularly Polarized Luminescence Signals of Chiral Binaphthyl-Based Conjugated Polymers by Tuning Dihedral Angles of Binaphthyl Moieties ",Macromolecules, 2016,49 (15),5444. PDF
[135] Shengyang Ni,Jia Cao,Haibo Mei,Jianlin Han,Shuhua Li* and Yi Pan* , "Sunlight-promoted cyclization versus decarboxylation in the reaction of alkynoates with N-iodosuccinimide: easy access to 3-iodocoumarins ",Green Chem., 2016,18,3935. PDF
[134] Mingxing Zhang, Bin Li, Yunzhi Li, Qian Wang, Wenwei Zhang, Banglin Chen, Shuhua Li*, Yi Pan, Xiaozeng You and Junfeng Bai *,"Finely tuning MOFs towards high performance in C2H2 storage: synthesis and properties of a new MOF-505 analogue with an inserted amide functional group ",Chem. Commun., 2016, 52, 7241. PDF
[133] Tao Fang, Junteng Jia, Shuhua Li*, "Vibrational Spectra of Molecular Crystals with the Generalized Energy-Based Fragmentation Approach ",J.Phys.Chem.A, 2016,120,2700. PDF
[132] Guoqiang Wang,Honglin Zhang,Jiyang Zhao,Wei Li,Jia Cao,Chengjian Zhu* and Shuhua Li*, "Homolytic Cleavage of a B−B Bond by the Cooperative Catalysis of Two Lewis Bases: Computational Design and Experimental Verification ",Angew. Chem., 2016,55,5985. PDF
[131] Pan Xu, Guoqiang Wang, Yuchen Zhu, Weipeng Li, Yixiang Cheng, Shuhua Li* and Chengjian Zhu*,"Visible-Light Photoredox-Catalyzed C¢H Difluoroalkylation of Hydrazones through an Aminyl Radical/Polar Mechanism ",Angew. Chem., 2016,55,2939. PDF
[130] W. Li, Z. Ni and S. Li*, "Cluster-in-molecule local correlation method for post-Hartree-Fock calculations of large systems", Mol. Phys., 2016,114,1447. PDF
2015：
[129] Enhua Xu, Dongbo Zhao and Shuhua Li*, "Multireference Second Order Perturbation Theory with a Simplified Treatment of Dynamical Correlation", J. Chem. Theory Comput., 2015，11, 4634. PDF
[128] Jiyang Zhao, Guoqiang Wang and Shuhua Li*, "An insight into the Lewis acid-catalyzed intramolecular aminocyanation and oxycyanation of alkenes: a concerted or stepwise mechanism" , ChemComm., 2015, 51, 15450. learn more . PDF
[127] Jiyang Zhao, Guoqiang Wang and Shuhua Li*, "Mechanistic insights into the full hydrogenation of 2,6-substituted pyridine catalyzed by the Lewis acid C6F5(CH2)2B(C6F5)2" ,Dalton Trans., 2015, 44, 9200. PDF
[126] Xu, E., Li, S*. "The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function" , J. Chem. Phys. 142, 2015, 09, 4119. PDF
[125] Zhaokang Fan, Huiru Zhao, Nengquan Li, Yiwu Quan, Qingmin Chen, Shuhua Li, "Tuning Charge Balance in Solution-Processable Bipolar Triphenylamine-diazafluorene Host Materials for Phosphorescent Devices", ACS Appl. Mater. Interfaces, 2015, 7, 9445. PDF
[124] Chen, K.; Zhao, H.; Chen, Q.*; Quan, Y.*; Li, S.* "Macrospirocyclic Oligomer Based on Triphenylamine and Diphenylphosphine Oxide as a Bipolar Host for Efficient Blue Electrophosphorescent Organic Light-Emitting Diodes (OLEDs)", Org. Lett. 2015, 17, 1413 . PDF
[123] Fang, T.; Li, W.; Gu, F.; Li, S.* "Accurate Prediction of Lattice Energies and Structures of Molecular Crystals with Molecular Quantum Chemistry Methods" J. Chem. Theory Comput. 2015, 11, 91. PDF
[122] Li, W.; Chen, C.; Zhao, D.; Li, S.* "LSQC: Low Scaling Quantum Chemistry Program" Int. J. Quantum Chem. ,2015, 115, 641. PDF
2014：
[121] Zhang, C.; Li, S.* "An efficient localization procedure for large systems using a sequential transformation strategy" J.Chem.Phys., 2014, 141, 244106. PDF
[120] Zhang C.; Yuan D.; Guo Y.; Li S.* "Efficient Implementation of Local Excitation Approximation for Treating Excited States of Molecules in Condensed Phase" J. Chem. Theory Comput., 2014, 10, 5308 PDF
[119] Wang K.; Li W.*; Li S."Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20" J. Chem. Theory Comput., 2014, 10, 1546. PDF
[118] Guo Y.; Li W.; Li S.* "Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems" J. Phys. Chem. A, 2014, 118, 8996. PDF
[117] Miao J.; Li S.* "Structural preferences of two unnatural hybrid octapeptides with and without the crystal environment: a computational study" Theor. Chem. Acc.,2014, 133, 1444 . PDF
[116] Li W.; Li S.* "Cluster-in-molecule local correlation method for large systems " Sci. China. Chem., 2014, 57, 78 . PDF
[115] Li S.*; Li W.; Ma J. "Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates" Acc. Chem. Res., 2014,47, 2712. PDF
[114] Guo Y.; Li W.; Yuan D.; Li S.* "The relative energies of polypeptide conformers predicted by linear scaling second-order Moller-Plesset perturbation theory" Sci. China Chem. , 2014, 57, 1393 . PDF
2013：
[113] Xu, E.; Li, S* "Block correlated second order perturbation theory with a generalized valence bond reference function." J. Chem. Phys. 139, 17411 (2013). PDF
[112] Xu, L.; Li, S* "Mechanistic Insight on the Diels-Alder Reaction Catalyzed by a Self-Assembled Molecular Capsule" J. Org. Chem. 78, 3577 (2013). PDF
[111] Xu, L.; Hua, S.; Li, S* "Insight into the reaction between a primary amine and a cavitand with an introverted aldehyde group: an enzyme-like mechanism" Chem. Comm. 49, 1542 (2013). DOI: 10.1039/c2cc38165f PDF
[110] Kou, Z.; Shen, J.; Xu, E.; Li, S* "Hybrid Coupled Cluster Methods Based on the Split Virtual Orbitals: Barrier Heights of Reactions and Spectroscopic Constants of Open-Shell Diatomic Molecules" J. Phys. Chem. A 117, 626 (2013). PDF
[109] Hua, S.; Li, W.; Li, S* "The Generalized Energy-Based Fragmentation Approach with an Improved Fragmentation Scheme: Benchmark Results and Illustrative Applications" Chem. Phys. Chem. 14, 108 (2013). PDF
2012：
[108] Miao, J.; Hua, S.; Li, S* "Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes " Chem. Phys. Lett. 541, 7 (2012). PDF
[107] Guo, Y.; Li, W.; Li, S* "An improved localized molecular-orbital assembler approach for Hartree-Fock calculations of general large molecules " Chem. Phys. Lett. 539, 186(2012). PDF
[106] Kou, Z., Shen, J., Xu, E., Li, S.* "Hybrid coupled cluster methods: combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples" J. Chem. Phys. 136, 194105 (2012). PDF
[105] Kou, Z., Shen, J., Xu, E., Li, S.* "The coupled cluster approach with a hybrid treatment of connected triple excitations: spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces" Chem. Phys. 401, 113 (2012). PDF
[104] Li, W., Guo, Y., Li, S.* "A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems" Phys. Chem. Chem. Phys. 14, 7854 (2012). PDF
[103] Zheng, B; Yang, Z.; Bai, J.*; Li, Y; and Li, S.* "High and selective CO2 capture by two mesoporous acylamide-functionalized rht-type metal-organic frameworks" Chem. Commun., 48, 7025 (2012). PDF
[102] Duan, J., Yang, Z., Bai, J.*, Zheng, B., Li, Y., Li, S.* "Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies" Chem. Commun., 48, 3058 (2012). PDF
[101] Shen, J., Kou, Z., Xu, E., Li, S.* "The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals" J. Chem. Phys. 136, 044101 2012. PDF
2011：
[100] Y. Guo, W. Li, and S. Li*, "An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix" J. Chem. Phys. 135, 134107 (2011). PDF
[99] G. Zeng and S. Li*, "Insights on Dehydrogenative Coupling of Alcohols and Amines catalyzed by a (PNN)−Ru(II) Hydride Complex: Unusual Metal−Ligand Cooperation" Inorg. Chem. 50, 10572 (2011). PDF
[98] S. Hua, L. Xu, W. Li, and S. Li*, "Cooperativity in Long alpha- and 3_10-Helical Polyalanines: Both Electrostatic and van der Waals Interactions Are Essential" J. Phys. Chem. B 115, 11462 (2011). PDF
[97] Yang, Z., Hua, S., Hua, W., Li, S.* "Structures of neutral and protonated water clusters confined in predesigned hosts: A quantum mechanical/molecular mechanical study" J. Phys. Chem. B 115, 8249 (2011). PDF
[96] Xu, E., Kou, Z., Li, S.* "A coupled cluster approach with excitations up to six orbital pairs: The formulation and test applications for bond breaking processes" J. Chem. Phys. 134, 234104 (2011). PDF
[95] Hua, W., Xu, L., Luo, Y., Li, S.* "Understanding the Influence of Guest-Host Interactions on the Conformation of Short Peptides in a Hydrophobic Cavity: A Computational Study" Chem. Phys. Chem. 12, 1325 (2011). PDF
[94] Shen, J., Xu, E., Kou, Z., Li, S.* "New coupled cluster approaches based on the unrestricted Hartree-Fock reference for treating molecules with multireference character " Phys. Chem. Chem. Phys. (perspective), 13, 8795 (2011). PDF
[93] Shen, J., Kou, Z., Xu, E., Li, S.* "The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree-Fock reference " J. Chem. Phys. 134, 044134 (2011). PDF
2010：
[92] Shen, J., Li, S.* "Comparison of some multireference electronic structure methods in illustrative applications" Sci. China Chem. 53, 289 (2010, feature article) PDF
[91] Shen, J., Xu, E., Kou, Z., Li, S.* "A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces" J. Chem. Phys. 132, 114115 ( 2010) PDF
[90] Zeng, G., Li, S.* "Mechanistic insight on the hydrogenation of conjugated alkenes with H2 catalyzed by early main-group metal catalysts" Inorg. Chem. 49, 3361 ( 2010) PDF
[89] Tao, J., Li, S.* "Theoretical Study on the Mechanism of the Petasis-type Boronic Mannich Reaction of Organoboronic Acids, Amines, and alpha-Hydroxy Aldehydes" Chin. J. Chem. 28, 41 (2010) PDF
[88] Tao, J., Li, S.* "Theoretical Study on the Mechanism of H2 Activation Mediated by two transition metal thiolate complexes: Homolytic for Ir, Heterolytic for Rh" Dalton Trans. 39, 857 ( 2010) PDF
[87] Yang, Z., Hua, S., Hua, W., Li, S.* "Low-Lying Structures and Stabilities of Large Water Clusters: Investigation Based on the Combination of the AMOEBA Potential and Generalized Energy-Based Fragmentation Approach" J. Phys. Chem. A 114, 9253 (2010) PDF
[86] Hua, S., Hua, W., Li, S.* "An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules" J. Phys. Chem. A 114, 8126 (2010) PDF
[85] Xu, E., Shen, J., Kou, Z., Li, S.* "Coupled cluster with singles, doubles, and partial higher-order excitations based on the corresponding orbitals: The formulation and test applications for bond breaking processes" J. Chem. Phys. 132, 134110 ( 2010) PDF
[84] Hua, W., Gao, B., Li, S.,Agren, H., Luo, Y*. "X-ray Absorption Spectra of graphenes from first-principles simulations." Phys. Rev. B 132, 134110 ( 2010) PDF
[83] Hua, W., Yamane, H., Gao, B., Jiang, J, Li, S., Kato, H. S., Kawai, M., Hatsui, T., Luo, Y.*, Kosugi, N.*, Agren, H.* "Systematic study of soft-X-ray spectra of poly(dG)
poly(dC) and poly(dA)
poly(dT) DNA duplexes" J. Phys. Chem. B 114, 7016 (2010) PDF
[82] Hua, W., Gao, B., Li, S., Agren, H., Luo, Y.* "Refinement of DNA structures through NEXAFS analysis: applications on guanine and cytosine nucleobases, nucleosides and nucleotides" J. Phys. Chem. B 114, 13214 (2010) PDF
2009：
[81] Shen, J., Li, S.* "Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states" J. Chem. Phys. 131, 174101 ( 2009) PDF
[80] Li, W., Piecuch, P.*, Gour, J., Li, S."Local correlation calculations using standard and renormalized coupled-cluster approaches" J. Chem. Phys. 131, 114109 ( 2009) PDF
[79] Ouyang, Y., Liang, Y.*, Li, S., Luo, X., Zhang, L., Tang, Z., Xu, X. " Interpretation of the characteristic fragmentation mechanisms through determining the initial ionization site by natural spin density: A study on the derivatives of tryptophan and tryptamine" Int. J. Mass Spectrom. 286, 112 ( 2009) PDF
[78] Zeng, G., Guo, Y., Li, S.* "H2 activation by a (PNP)Ir(C6H5) complex via the dearomatization/aromatization process of the PNP ligand: A computational study" Inorg. Chem. 48, 10257 ( 2009) PDF
[77] Tao, J., Guo, Y., Li, S.* "Understanding the role of the bifunctional titanium catalyst in cyanosilylation of ketones: A computational study" J. Mol. Struct.: THEOCHEM 899, 61 ( 2009) PDF
[76] Dong, H., Hua, S., Li, S.* "Understanding the Role of Intra- and Inter-molecular Interactions in the Formation of Single- and Double-Helical Structures of Aromatic Oligoamides: A Computational Study" J. Phys. Chem. A 113, 1335 ( 2009) PDF
2008：
[75] Fang, T., Shen, J., Li, S.* "Block correlated coupled cluster method with a complete active-space self-consistent-field reference function: the implementation for low-lying excited states" J. Chem. Phys. 129,234106 (2008) PDF
[74] Shen, J., Fang, T., Li, S.* "Singlet-triplet Gaps in Substituted Carbenes predicted from Block-Correlated Coupled Cluster Method" Sci. China Ser. B-Chem. 51,1197-1202 (2008) PDF
[73] Shen, J., Fang, T., Li, S.,* Jiang, Y "Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet-triplet Gaps in Diradicals" J. Phys. Chem. A 112,12518 (2008) PDF
[72] Li, J., Li, S.* "A DFT Study toward Understanding the High Activity of Fe-Exchanged Zeolites for the Fast Selective Catalytic Reduction of Nitrogen Oxides with Ammonia" J. Phys. Chem. C 112, 16938 (2008) PDF
[71] Hua, W., Fang, T., Li, W., Yu, J.G., Li, S.* "Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach" J. Phys. Chem. A 112, 10864 (2008) PDF
[70] Li, J., Li, S.* "Energetics and Mechanism of Dinitrogen Cleavage at a Mononuclear Surface Tantalum Center: A New Way of Dinitrogen Reduction" Angew. Chem. Int. Ed. 47, 8040-8043 (2008) PDF
[69] Tao Fang, Jun Shen, Shuhua Li* "Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the formula for general active spaces and its allications for multibond breaking systems" J. Chem. Phys. 128, 224107 (2008) PDF
[68] Yong Guo, Shuhua Li* "Unusual Concerted Lewis Acid-Lewis Base Mechanism for Hydrogen Activation by a Phosphine-Borane Compound " Inorg. Chem. 47, 6212 (2008) PDF
[67] Bo Zheng, Hao Dong, Junfeng Bai*, Yizhi Li, Shuhua Li*, Manfred Scheer* "Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies " J. Am. Chem. Soc. 130, 7778 (2008) PDF
[66] Jun Shen, Tao Fang, Weijie Hua, Shuhua Li* "Spectroscopic Constants of Single-Bond Diatomic Molecules and Singlet-Triplet Gaps of Diradicals by the Block-Correlated Cluster Theory " J. Phys. Chem. A 112, 4703 (2008) PDF
[65] Yong Guo, Shuhua Li* "A Novel Addition Mechanism for the Reaction of "Frustrated Lewis Pairs" with Olefins" Eur. J. Inorg. Chem. 2501 (2008) PDF
[64] Xu BH, Tao JC, Li YZ, Li SH*, Yan H* "Metal-induced B-H bond activation: Addition of methyl acetylene monocarboxylate to CpCo half-sandwich complexes containing a chelating 1,2-dicarba-closo-dodecaborane-1,2-dichalcogenolate ligand" Organometallics 27, 334-340 (2008) PDF
[63] Cheng YC, Wu XL*, Li SH, Chu PK "Ab initio determination of lattice dynamics and thermodynamics of beta-BC2N" Solid State Communications 146, 69 (2008) PDF
[62] Cheng YC, Wu XL*, Zhu J, Xu LL, Li SH, Chu PK "Optical properties of rocksalt and zinc blende AlN phases: First-principles calculations" J. Appl. Phys. 103, 073707 (2008) PDF
[61] Li H, Li W, Li SH, Ma J* "Fragmentation-based QM/MM simulations: Length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions" J. Phys. Chem. B 112, 7061-7070 (2008) PDF
[60] Zhang YL, Ge HM, Zhao W, Dong H, Xu Q, Li SH, Li J, Zhang J, Song YC, Tan RX*
"Unprecedented immunosuppressive polyketides from Daldinia eschscholzii, a mantis-associated fungus" Angew. Chem. Int. Ed. 47, 5823-5826 (2008) PDF
[59] Shen, J., Fang, T., Li, S.,* Jiang, Y. “Potential Energy Surface for Single-bond Breaking in Alkanes: Study from by Block Correlated Coupled Cluster Method with the CASSCF Reference Function” Chem. J. Chin. Univ (Chinese) 2008, 29, 2341.
2007：
[58] Tao Fang, Shuhua Li* "Block correlated coupled cluster theory with a CASSCF reference function: The formulation and test applications for single bond breaking" J. Chem. Phys. 127, 204108 (2007) PDF
[57] Jun Li, Shuhua Li* "New Insight into Selective Catalytic Reduction of Nitrogen Oxides by Ammonia over H-Form Zeolites: A Theoretical Study" Phys. Chem. Chem. Phys. 9, 3304 (2007) PDF
[56] Hao Dong, Weijie Hua, and Shuhua Li* "Estimation on the Individual Hydrogen-Bond Strength in Molecules with Multiple Hydrogen Bonds" J. Phys. Chem. A 111, 2941 (2007) PDF
[55] Wei Li, Shuhua Li*, and Yuansheng Jiang "Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules" J. Phys. Chem. A 111, 2193 (2007) PDF
[54] Ma YS, Yao HC, Hua WJ, Li SH, Li YZ, Zheng LM* "Tetranuclear manganese(III) clusters containing both carboxylate and phosphonate bridging ligands" Inorganica Chimica Acta. 360, 1645 (2007) PDF
[53] Wu DY, Huang W, Hua WJ, Song Y, Duan CY*, Li SH, Meng QJ "Metal complexes formed by metal-assisted solvolysis of di-pyridylketone azine: structures and magnetic properties" Dalton Transactions 18, 1838-1845 (2007) PDF
[52] Cao H, Fang T, Li SH, Ma J* "Interfacial charge transfer and transport in polyacetylene-based heteroionic junctions: Quantum chemistry calculations and molecular dynamics simulations" Macromolecules. 40, 4363 (2007) PDF
[51] Shi N, Dong H, Yin G, Xu Z*, Li SH* "A smart supramolecular hydrogel exhibiting pH-modulated viscoelastic properties" Advanced Functional Materials 17, 1837 (2007) PDF
2006：
[50] Hui Chen, Shuhua Li* "CASPT2//CASSCF Study on the Photolysis Mechanism of 2,3-Diazabicyclo[2.1.1]hex-2-ene: C-N versus C-C Cleavage" J. Org. Chem. 71, 9013 (2006) PDF
[49] Hui Chen, Shuhua Li* "Theoretical Study on the Excitation Energies of Six Tautomers of Guanine: Evidence for the Assignment of the Rare Tautomers" J. Phys. Chem. A 110, 12360 (2006) PDF
[48] Jianyi Wang, Shuhua Li* "Theoretical Study Toward Understanding the Catalytic Mechanism of Pyruvate Dehydrogenase Multienzyme Complex E1 Component" J. Theor. Comput. Chem. 5, 447 (2006) PDF
[47] Zongxin Pi, Shuhua Li* "Theoretical Study on the Diels-Alder Reaction between 2-Methylacrolein and Cyclopentadiene Catalyzed by a Cationic Oxazaborolidine Lewis Acid" J. Phys. Chem. A 110, 9225 (2006) PDF
[46] Shuhua Li*, Jun Shen, Wei Li, and Yuansheng Jiang, "An efficient implementation of the "cluster-in- molecule" approach for local electron correlation calculations. " J. Chem. Phys. 125, 074109 (2006) PDF
[45] Hui Chen and Shuhua Li* "Ab initio study on deactivation pathways of excited 9H-guanine" J. Chem. Phys. 124, 154315 (2006) PDF
[44] Wei Li, Tao Fang, and Shuhua Li* "A fragment energy assembler method for Hartree-Fock calculations of large molecules" J. Chem. Phys. 124, 154102 (2006) PDF
[43] Jianyi Wang and Shuhua Li* "Catalytic Mechanism of 6-Phosphogluconate Dehydrogenase: A Theoretical Investigation" J. Phys. Chem. B. 110, 7029 (2006) PDF
[42] Jing Ma*, Shuhua Li, Wei Li "A multireference configuration interaction method based on the separated electron pair wave functions" J. Comput. Chem. 27, 39-47 (2006) PDF
[41] Jiang GQ, Li YZ, Hua WJ, Song Y, Bai JF*, Li SH*, Scheer M, You XZ "A supramolecular assembly of {Fe10} molecular wheels with tubular structures" Crystengcomm 8, 384 (2006) PDF
[40] Wei ML, He C, Hua WJ, Duan CY*, Li SH, Meng QJ* "A large protonated water cluster H+(H2O)(27) in a 3D metal-organic framework" J. Am. Chem. Soc. 128, 13318 (2006) PDF
2005：
[39] Xin Wang, Shuhua Li,* and Yuansheng Jiang "A Theoretical Study of the Mechanism of Phosphine-Catalyzed Hydroalkoxylation of Methyl Vinyl Ketone " J. Phys. Chem. A. 109, 10770 (2005) PDF
[38] Jianyi Wang, Hao Dong, Shuhua Li*, and Hongwu He "Theoretical Study toward Understanding the Catalytic Mechanism of Pyruvate Decarboxylase" J. Phys. Chem. B. 109, 18664 (2005) PDF
[37] Hui Chen, Shuhua Li* "Theoretical Study on the Photolysis Mechanism of 2,3-Diazabicyclo[2.2.2]oct-2-ene" J. Am. Chem. Soc. 127, 13190 (2005) PDF
[36] Hui Chen and Shuhua Li* "Theoretical Study toward Understanding Ultrafast Internal Conversion of Excited 9H-Adenine" J. Phys. Chem. A 109, 8443 (2005) PDF
[35] Shuhua Li*, Wei Li, and Tao Fang "An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules" J. Am. Chem. Soc. 127, 7215 (2005) PDF
[34] Wei Li, Shuhua Li* "A localized molecular-orbital assembler approach for Hartree–Fock calculations of large molecules" J. Chem. Phys. 122, 194109 (2005) PDF
[33] Hui Chen, Shuhua Li* "Mechanism of ruthenium-catalyzed Alder ene-type reaction: A theoretical study " Organometallics 24, 872 (2005) PDF
[32] Yang X, Wu XL*, Li SH, Li H, Qiu T, Yang YM, Chu PK, Siu GG. "Origin of the 370-nm luminescence in Si oxide nanostructures" Appl. Phys. Lett. 86, 201906 (2005) PDF
2004：
[31] Wei Li, Shuhua Li* "Divide-and-conquer local correlation approach to the correlation energy of large molecules" J. Chem. Phys. 121, 6649-6657(2004) PDF
[30] Xin Wang, Shuhua Li*, and Yuansheng Jiang, "Mechanism of H2O2 Dismutation Catalyzed by a New Catalase Mimic (a Non-Heme Dibenzotetraaza[14]annulene-Fe(III) Complex): A Density Functional Theory Investigation" Inorg. Chem. 43, 6479 (2004) PDF
[29] Ganbing Zhang, Shuhua Li*, and Yuansheng Jiang "Density Functional Study on the Mechanisms of the Reactions of Gas-Phase OsOn+ (n=1-4) with Methane" Organometallics 23, 3656 (2004) PDF
[28] Shuhua Li* "Block-correlated coupled cluster theory: The general formulation and its application to the antiferromagnetic Heisenberg model" J. Chem. Phys. 120, 5017 (2004) PDF
2003：
[27] Shuhua Li*, Jing Ma, and Yuansheng Jiang "Pair-correlated coupled cluster theory: An alternative multireference coupled cluster method" J. Chem. Phys. 118, 5736 (2003) PDF
[26] Ganbing Zhang, Shuhua Li* and Yuansheng Jiang "Substituent effect of the spin-coupling constant through m-phenylene in m-xylylene and its derivatives" Tetrahedron 59, 3499 (2003) PDF
[25] Hui Chen, Shuhua Li*, and Yuansheng Jiang "A density functional theory study on the intramolecular proton transfer in the enzyme carbonic anhydrase" J. Phys. Chem. A. 107, 4652 (2003) PDF
[24] Ganbing Zhang, Shuhua Li*, and Yuansheng Jiang "Effects of substitution on the singlet-triplet energy splittings and ground-state multiplicities of m-phenylene-based diradicals: A density functional theory study" J. Phys. Chem. A. 107, 5573 (2003) PDF
[23] Jing Ma*, Shuhua Li, Chungen Liu, Yuansheng Jiang "The valence bond calculations on conjugated hydrocarbons of medium to infinite sizes" J. Chin. Chem. Soc. 50, 717 (2003) PDF
[22] Ganbing Zhang, Shuhua Li*, and Yuansheng Jiang "Dehydrogenation of methane by gas-phase Os+: A density functional study" Organometallics, 22, 3820 (2003) PDF
[21] Shuhua Li*, Wei Li, Jing Ma "A quick estimate of the correlation energy for alkanes" Chin. J. Chem. 21, 1422-1429 (2003) PDF
2003年以前的：
[20] Li, S., Ma, J., Jiang, Y.* "Heisenberg model and its applications to conjugated systems" J. Theor. Comput. Chem. 2002, 1, 351.
[19] Li, S., Ma, J., Jiang, Y. "Kekulé-based Valence Bond Model. I. The Ground-state Properties of Conjugated π-Systems" Chinese J. Chem. 2002(11):1168-1179+1125.
[18] Li, S.*, Ma J. and Jiang Y. "Linear Scaling Local Correlation Approach for Solving the Coupled Cluster Equations of Large Systems" J. Comput. Chem. 2002, 23, 237.
[17] Ma, J., Li, S., Jiang, Y. "A time-dependent DFT study on bandgaps and effective conjugated lengths of Polyacetylene, et al." Macromolecules 2002, 35,1109.
[16] Yang, M., Li, S., Ma, J., Jiang, Y. "An MP2 study of linear polarizabilities and second-order hyperpolarizabilities for centrosymmetric squaraines" Chem. Phys. Lett. 2002, 354, 316.
[15] Ma, J., Li, S., Jiang, Y. "Kekulé-based Valence Bond Model. II. Diels-Alder Reactivity of Polycyclic Aromatic Hydrocarbons" Chinese J. Chem. 2002(11):1180-1191+1125.
[14] DeLacey AL, Stadler C, Fernandez VN, Hatchikian EC, Fan HJ, Li, S., Hall MB "IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase" J. Bio. Inorg. Chem. 2002, 7, 318.
[13] Li, S., Hall MB* "Predictions of the unready states of [NiFe] Desulfovibrio Gigas hydrogenase from density functional theory" Inorg. Chem. 2001, 40, 24.
[12] Li, S., Hall MB* "Catalytic transfer dehydrogenation of alkanes by an iridium(III) princer complex" Organometallics 2001, 20, 2153.
[11] Li, S.*, Ma J. and Jiang Y. "Pair-Correlated configuration Interaction Method and Its Approximate Version for Solving the Electron Correlation Problem in Molecules." Int. J. Quantum. Chem. 2000, 78,153.
[10] Li, S., Hall MB* "Intramolecular hydrogen exchange in the octahedral iridium (III) dihydrogen dihydride complexes" J. Am. Chem. Soc. 2000, 122, 2903.
[9] Li, S., Hall, M.B.* “Transition metal polyhydride complexes. 11. Mechanistic studies of the cis to trans isomerization of the iridium (III) dihydride” Organometallics. 1999, 18, 5682
[8] Li, S.; Ma, J. and Jiang, Y.* “Strength of spin coupling in high-spin organic molecules” J. Phys. Chem. A 1997, 101, 5567.
[7] Li, S.; Ma, J. and Jiang, Y.* “Electron correlation and magnetism: A simple molecular orbital approach for predicting ground-state spins of conjugated hydrocarbons” J. Phys. Chem. A 1997, 101, 5587.
[6] Ma, J.; Li, S. and Jiang, Y. “Can the low-lying electronic states be described by the semiempirical valence bond approach?” J. Phys. Chem. A 1997, 101, 4770.
[5] Li, S.; Ma, J. and Jiang, Y. “Is ferromagnetic spin coupling constant within a homologous di- and triradicals?” J. Phys. Chem. 1996, 100, 4775.
[4] Ma, J.; Li, S. and Jiang, Y.* “An effective valence bond study on conjugated molecules containing four-membered rings.” J. Phys. Chem. 1996, 100, 15068.
[3] Li, S. and Jiang, Y.* “Bond lengths, reactivities and aromaticities of benzenoid hydrocarbons based on the valence bond calculations” J. Am. Chem. Soc. 1995, 117, 8401.
[2] Li, S. and Jiang, Y.* “The hubbard transition in molecular systems” Chem. Phys. Lett.. 1995, 241, 57.
[1] Li, S.; Ma, J.; and Jiang, Y.* “Topological dependence of ferromagnetic coupling strength in some conjugated radicals” Chem. Phys. Lett.. 1995, 246, 221.
發表中文論文：
[15]張蕾,程正,李偉,黎書華.普適的基于能量的分塊方法計算甲烷水合物簇的精確結合能和拉曼光譜（英文）[J].Chinese Journal of Chemical Physics,2022,35(01):167-176.
[14]杜嘉輝,廖康,洪本坤,王鐘燁,馬晶,李偉,黎書華.普適的基于能量的分塊局域激發態聚類算法[J].高等學校化學學報,2021,42(07):2227-2237.
[13]黎書華,張志炳,胡興邦.序言:慶祝南京大學化學學科創立100周年[J].化工學報,2020,71(11):4849-4850.
[12]黎書華,王偉.前言:慶祝南京大學化學學科創立一百周年[J].中國科學:化學,2020,50(05):507-508.
[11]廖康,程正,李云志,趙東波,李偉,黎書華.大分子和凝聚相體系的快速量子化學計算:普適的基于能量的分塊方法的發展和應用[J].科學通報,2018,63(33):3427-3441.
[10]王雪,汪殿龍,梁志敏,姜濤,黎書華,閆德俊.不同矯形方法下5083鋁合金組織與力學性能的研究[J].熱加工工藝,2018,47(01):203-205+209.DOI:10.14158/j.cnki.1001-3814.2018.01.052.
[9]李偉,倪志剛,廖康,黎書華.低標度量子化學計算軟件[J].中國科學基金,2018,32(01):87-94.DOI:10.16262/j.cnki.1000-8217.2018.01.020.
[8]鄒競祥,沈軍,許恩華,方濤,黎書華.基于塊相關框架的多參考微擾理論和多參考耦合簇理論[J].物理化學學報,2017,33(07):1277-1287.
[7]趙慧茹,方濤,黎書華.吡嗪酰胺多晶結構和振動光譜的計算研究[J].中國科學:化學,2016,46(01):92-100.
[6]江元生,馬晶,黎書華.序言[J].化學進展,2012,24(06):871-872.
[5]江元生,黎書華.理論化學在中國的發展[J].化學通報,2011,74(07):579-586.DOI:10.14159/j.cnki.0441-3776.2011.07.006.
[4]沈軍,方濤,黎書華,江元生.基于CASSCF參考函數的塊相關耦合簇方法對烷烴中單鍵解離勢能面研究[J].高等學校化學學報,2008,29(12):2341-2344.
[3]黃克雄,黎書華,尹愛君,梅顯芝.貴溪閃速爐造锍熔煉過程計算機模擬[J].中南工業大學學報,1996(02):173-176.
[2]秦毅紅,趙瑞榮,黎書華.As（Ⅲ）在酸性氯化物溶液中的陰極極化行為[J].中南工業大學學報,1995(06):821-825.
[1]黎書華,黃克雄,梅顯芝.貴溪閃速爐銅锍熔煉過程熱力學模型[J].中南工業大學學報,1995(05):627-631.
發表會議論文：
[13]李偉; 黎書華. 大分子電子結構計算方法研究[C].中國化學會第14屆全國計算(機)化學學術會議暨分子模擬國際論壇會議手冊.,2017:115.
[12]袁丹丹; 沈笑凌; 李偉; 黎書華. 基于片段的量子化學方法能否用于中等尺寸的水簇?[C].中國化學會第30屆學術年會摘要集-第十八分會：電子結構理論方法的發展與應用.2016:119.
[11]李偉; 黎書華; 馬晶. 大體系的基于能量的分塊方法和分子中的簇方法[C]//.中國化學會第30屆學術年會摘要集-第十八分會：電子結構理論方法的發展與應用.2016:158.
[10]王國強; 曹佳; 程旭; 黎書華. 吡啶-硼自由基的本質及其在合成C-4取代的吡啶衍生中的應用:從理論設計到實驗驗證[C].中國化學會第30屆學術年會摘要集-第十八分會：電子結構理論方法的發展與應用.2016:33.
[9]李云志; 袁丹丹; 方濤; 李偉; 黎書華. 推廣的基于能量分塊方法在離子液體的振動光譜中的研究[C].中國化學會第30屆學術年會摘要集-第十八分會：電子結構理論方法的發展與應用.,2016:67.
[8]張蕾; 李偉; 方濤; 黎書華. 基于能量的分塊方法用于多肽構象動力學的研究[C].中國化學會第30屆學術年會摘要集-第十八分會：電子結構理論方法的發展與應用.,2016:71.
[7]趙東波; 方濤; 李偉; 黎書華. 使用推廣的基于能量分塊方法預測凝聚相核磁化學位移[C].中國化學會第30屆學術年會摘要集-第十八分會：電子結構理論方法的發展與應用.2016:107.
[6]趙理;齊哲;苗軍艦;Frédéric Blanc;郁桂云;唐盛;薛念華;黎書華;丁維平;Clare P.Grey;彭路明. 通過17O固體核磁共振研究層狀雙氫氧化物[C]//.第十七屆全國波譜學學術會議論文摘要集.,2012:115-116.
[5]黎書華. Coupled cluster methods for bond-breaking potential energy surfaces[C].中國化學會第27屆學術年會第14分會場摘要集.,2010:12.
[4]李偉; 黎書華. 大分子的Hartree-Fock計算的局域分子軌道組裝方法[C].中國化學會第九屆全國量子化學學術會議暨慶祝徐光憲教授從教六十年論文摘要集.2005:65.
[3]王堅毅; 董昊; 黎書華. 丙酮酸脫羧酶催化機理的理論研究[C].中國化學會第九屆全國量子化學學術會議暨慶祝徐光憲教授從教六十年論文摘要集.,2005:367.
[2]陳輝; 黎書華. DBO光解機理的理論研究[C].中國化學會第九屆全國量子化學學術會議暨慶祝徐光憲教授從教六十年論文摘要集.2005:392.
[1]李偉; 黎書華. Divide-and-conquer local correlation approach to the correlationenergy of large molecules[C].第五屆尖端科學研討會論文（摘要）集.2004:132-135.
專家信息：
黎書華，男，1969年7月生，湖南衡陽人。1990年、1993年在中南工業大學化學系分別獲得學士學位和碩士學位。1996年在南京大學化學化工學院獲理學博士學位。隨后，在南京大學物理系(1996-1998)、美國Texas A&M大學化學系(1998-2000)從事博士后研究。2000年-2002年任南京大學化學化工學院副教授。2002年起任南京大學化學化工學院教授、博士生導師。現任南京大學化學化工學院院長。
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榮譽獎勵：
