Prof. Jun LI

Theoretical Chemistry Center, Department of Chemistry, Tsinghua Unievrsity,

Beijing 100084, China

Tel: +86(10)62795381, Fax: +86(10)62797472


Website of research group:


Prof. Dr. Li received a Ph.D. in Physical Chemistry from Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences (1992).  He was a postdoctoral researcher at the Department of Chemistry, University of Siegen (Germany) and at the Department of Chemistry, The Ohio State University (USA) from 1994 to 1997.  He worked as a Research Scientist at The Ohio State University from 1997 to 2001 and then became a staff member at the Pacific Northwest National Laboratory (PNNL, USA) in 2001, where he was appointed as a Senior Research Scientist and later promoted to a Chief Scientist. He was also an affiliated full professor at University of Idaho and Washington State University. He is now a Cheung Kong Professor at the Department of Chemistry, Tsinghua University. His research involves computational chemistry, theoretical inorganic chemistry, heavy-element chemistry, and computational catalysis science.  He has published five book chapters and more than 200 peer-reviewed papers.


Research Interests:        

Quantum Inorganic Chemistry, Theoretical Actinide Chemistry, Computational Catalysis, Cluster Science, Computational Chemistry



2007-              ChangJiang Professor, Tsinghua University

2004-           Senior Research Scientist II: Pacific Northwest National Laboratory, USA

2001-2004   Senior Research Scientist I: Pacific Northwest National Laboratory, USA

1997-2001   Research Scientist, The Ohio State University, USA

1995-1997   Postdoctoral Researcher, The Ohio State University, USA

1994-1995   Postdoctoral Researcher, Siegen University, Germany



PhD (1992): Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences

M Sc. (1988): Hebei Normal University

Bachelor (1982): Shaanxi University of Technology


Selected Publications:   

1.     Y.-L. Wang, H.-S. Hu, W.-L. Li, F. Wei, J. Li, Relativistic Effects Break Periodicity in Group-6 Diatomic Molecules, J. Am. Chem. Soc., 2016, 138, 1126-1129.

2.     P. Cui, H.-S. Hu, B. Zhao, J. T. Miller, P. Cheng, J. Li, A Multicentre-Bonded [ZnI]8 Cluster with Cubic Aromaticity, Nature Commun., 2015, 6, 6331.

3.     H.-J. Zhai, Y.-F. Zhao, W.-L. Li, Q. Chen, H. Bai, H.-S. Hu, Z. A. Piazza, W.-J. Tian, H.-G. Lu, Y.-B. Wu, Y.-W. Mu, G.-F. Wei, Z.-P. Liu, J. Li, S.-D. Li, L.-S.Wang, Observation of an All-Boron Fullerene, Nature Chem., 2014, 6(8), 727-731.

4.     W.-L. Li, Y.-F. Zhao, H.-S. Hu, J. Li, L.-S. Wang, [B30]: A Quasiplanar Chiral Boron Cluster, Angew. Chem. Int. Ed., 2014, 53(22), 5540-5545.

5.     G.-J. Wang, M.-F. Zhou, J. T. Goettel, G. J. Schrobilgen, J. Su, J. Li, T. Schloeder, S. Riedel, Identification of An Iridium-Containing Compound with a Formal Oxidation State of IX, Nature, 2014, 514(7523), 475-477.

6.     H.-S. Hu, Y.-H. Qiu, X.-G. Xiong, W.H.E. Schwarz, J. Li, On the Maximum Bond Multiplicity of Carbon: Unusual C?U Quadruple Bonding in Molecular CUO, Chem. Sci., 2012, 3(9), 2786?2796.

7.     B.-T. Qiao, A.-Q. Wang, X.-F. Yang, L. F. Allard, Z. Jiang, Y.-T. Cui, J.-Y. Liu, J. Li, T. Zhang, Single-Atom Catalysis of CO Oxidation Using Pt1/FeOx, Nature Chem., 2011, 3(8), 634?641.

8.     G.-J. Wang, J. Su, Y. Gong, M.-F. Zhou, J. Li, Chemistry on Single Atoms: Spontaneous Hydrogen Production from Reactions of Transition-Metal Atoms with Methanol at Cryogenic Temperatures, Angew. Chem. Int. Ed., 2010, 49(7), 1302?1305.

9.     X.-B. Wang, Y.-L. Wang, J. Yang, X.-P. Xing, J. Li, L.-S. Wang, Evidence of Significant Covalent Bonding in Au(CN)2 , J. Am. Chem. Soc., 2009, 131(45), 16368?16370.

10.   J. Li, H.-S. Hu, J. T. Lyon, L. Andrews, Chirality, Agostic Interactions, and Pyramidality in Actinide Methylidene Complexes, Angew. Chem. Int. Ed., 2007, 46(47), 9045?9049.

11.   J. T. Lyon, H.-S. Hu, L. Andrews, J. Li, Formation of Unprecedented Actinide≡Carbon Triple Bonds in Uranium Methylidene Complexes, Proc. Natl. Acad. Sci. USA., 2007, 104(48), 18919?18924.

12.   J. Li, B. E. Bursten, L. Andrews, C. J. Marsden, On the Electronic Structure of Molecular UO2 in the Presence of Ar Atoms: Evidence for Direct U-Ar Bonding, J. Am. Chem. Soc., 2004, 126(11), 3424-3425.

13.   J. Li, X. Li, H.-J. Zhai, L.-S. Wang, Au20: A Tetrahedral Cluster, Science, 2003, 299(5608), 864–867.

14.   H.-J. Zhai, B.-K., J. Li, L.-S. Wang, Hydrocarbon Analogues of Boron Clusters: Planarity, Aromaticity, and Antiaromaticity, Nature Mater., 2003, 2(12), 827-833.

15.   J. Li, B. E. Bursten, B.-Y. Liang, L. Andrews, Noble Gas-Actinide Compounds: Complexation of the CUO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices, Science, 2002, 295(5563), 2242 - 2245.