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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. PDF
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. PDF
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., 2017,19,17516-17520. PDF
Lei Zhang,Wei Li*, Tao Fang,Shuhua Li,"Accurate Relative Energies and Binding Energies of Large Ice–Liquid Water Clusters and Periodic Structures",J. Phys. Chem. A,2017.PDF
Dandan Yuan,Yunzhi Li,Zhigang Ni,Peter Pulay*,Wei Li*,Shuhua Li*,"Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method",J. Chem. Theory Comput.,2017.PDF
邹竞祥, 沈军, 许恩华, 方涛, 黎书华*,"基于块相关框架的多参考微扰理论和多参考耦合簇理论",物理化学学报,2017.PDF
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.PDF
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.PDF
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.PDF
Tao Fang,Yunzhi Li and Shuhua Li*,"Generalized energy-based fragmentation approach for modeling condensed phase systems",Wiley Interdisciplinary Reviews: Computational Molecular Science,2017,PDF
Jiyang Zhao and 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,PDF
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,PDF
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, Article ASAP,2016.PDF
Pan Xu,Guoqiang Wang,Zhongkai Wu,Shuhua Li* and Chengjian Zhu*,"Rh(III)-catalyzed double C–H activation of aldehyde hydrazones: a route for functionalized 1H-indazole synthesis ",Chem. Sci,2016, Advance Article.PDF
Fei Li,Yunzhi Li,Guo Wei,Yuxiang Wang,Shuhua Li* and Yixiang Cheng* ,"Circularly Polarized Luminescence of Chiral Perylene Diimide Based Enantiomers Triggered by Supramolecular Self-Assembly ",Chem.Eur.J,2016,22,12910.PDF
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
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
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
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
Tao Fang, Junteng Jia and Shuhua Li,* "Vibrational Spectra of Molecular Crystals with the Generalized Energy-Based Fragmentation Approach ",J.Phys.Chem.A,2016,120,2700.PDF
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
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
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Zeng G.; Guo Y.; Li S.*
New insights into the molecular mechanism of H2 activation,
In Computational organometallic chemistry edited by O. Wiest and Y. Wu (Springer-Verlag Berlin Heidelberg
2012), pp. 47-60. PDF
Li W.; Hua W.; Fang T.; Li S.*
The energy-based fragmentation approach for computing total energies,
structures, and molecular properties of large systems at the ab
initio levels,
In Computational Methods for Large Systems: Electronic
Structure Approaches for Biotechnology and Nanotechnology, edited by Jeffrey R. Reimers (John Wiley & Sons, Inc., 2011),
pp. 182-210. PDF
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. PDF
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, Ed. by P. Piecuch et al. (Springer Science+Business
Media B.V. 2009), pp. 241-255. PDF
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. 288-299. PDF
Li S. and Shuai Z.
耦合簇方法的研究进展
理论化学原理与应用 (帅志刚、邵久书等遍著), 科学出版社, 北京, 2008年.
Jiang Y.;Li S.
Valence Bond Calculations and Their Applications to Medium-sized
Hydrocarbons
In Valence Bond Theory, Ed. By D. L.
(Cooper Elsevier, 2002), pp. 565-599. PDF Top |
