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 Institute of Theoretical and Computational Chemistry
School of Chemistry and Chemical Engineering
Nanjing University

Add:No.22 Hankou Rd., Nanjing  Map
Office:Mengminwei Building 710#

Excellent undergraduate and graduated students majored in chemistry and physics are welcome to study in Prof. Li’s group. Scholars with Ph. D degrees in any areas of theoretical &computational chemistry, theoretical physics and theoretical biology are welcome to apply for postdoctoral positions.
Recent Publications
2003 2004 2005 2006 2007 2008 2009 2010
2011 2012 2013 2014 2015 2016 2017 2018

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 YixiangCheng*,"Circularly polarized luminescence based chirality transfer of the chiral BINOL moiety via rigid π-conjugation chain backbone structure,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,Shuhua Li*,"Generalized energy-based fragmentation approach for modeling condensed phase systems",Wiley Interdisciplinary Reviews: Computational Molecular Science,2017,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,.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*,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*,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, 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


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


Li S.*, Li W. "Fragment Energy Approach to Hartree-Fock Calculations of Macromolecules" Ann. Rep. Prog. Chem., Sect. C: Phys. Chem. 2008, 104, 256    PDF

Book Chapters

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.
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           


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