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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, 121, 10064. 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, 13, 5231. 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. PDF
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
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
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
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
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
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
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
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
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
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
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