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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(43):10064-10072. 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(11) :5231–5239. 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,2017,121 (20): 4030–4038.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.,2017,13 (6): 2696–2704.PDF
Jingxiang Zou,Jun Shen,Enhua Xu,Tao Fang, Shuhua Li," Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework", Acta Phys. -Chim. Sin.,2017, 33(7):1277-1287.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(15): 255-260.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: 1555-1561.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(6): 1351-1361.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(2): 1297-1309.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., 82(6): 2984-2991.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(10): 3904-3910.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, 8:1303-1308.PDF
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