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:


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.  Hu HS, Wei F, Wang XF, Andrews L, Li J, Actinide–Silicon Multiradical Bonding: Infrared Spectra and Electronic Structures of the Si(µ-X)AnF3 (An = Th, U; X = H, F) Molecules, Journal of the American Chemical Society, 2014, 136, 1427-1437.


2.  Piazza ZA, Hu HS, Li WL, Zhao YF, Li J., Wang LS, Planar Hexagonal B36 as a Potential Basis for Extended Single-Atom Layer Boron Sheets, Nature Communications,2014, 5, 3113.


3.  Duan HH, Yan H, Yu R, Chang CR, Zhou G, Hu HS, Rong HP, Niu ZQ, Mao JJ, Asakura H, Tanaka T., Dyson PJ, Li J, Li YD, Ultrathin Rhodium Nanosheets, Nature Communications, 2014, 5, 3093.


4.  Liu HT, Xiong XG, Dau PD, Wang YL, Huang DL, Li J, Wang LS, Probing the Nature of Gold-Carbon Bonding in Gold-Alkynyl Complexes", Nature Communications, 2013, 4, 2201.


5.  Wang YG,  Yoon Y, Glezakou VA, Li J, Rousseau R, The Role of Reducible Oxide/Metal Cluster Charge Transfer: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from Ab Initio Molecular Dynamics, Journal of the American Chemical Society, 2013, 135,10673-10683.


6.  Qiao B, Wang A, Yang X,  Allard LF, Jiang Z, Cui Y, Liu J, Li J, Zhang T, Single-Atom Catalysis of CO Oxidation Using Pt1/FeOx", Nature Chemistry, 2011, 3, 634−641.


7.  Li J, Hu HS, Lyon JT, Andrews L, Chirality, Agostic Interactions, and Pyramidality in Actinide Methylidene Complexes, Angewandte Chemie International Edition, 2007, 46, 9045-9049.


8.  Lyon JT, Hu HS, Andrews L, Li J, Formation of Unprecedented Actinide≡Carbon Triple Bonds in Uranium Methylidyne Molecules, Proceedings of the National Academy Sciences of the USA, 2007, 104, 18919-18924.


9.  Li J, Bursten BE, Andrews L, Marsden CJ, On the Electronic Structure of Molecular UO2 in the Presence of Ar Atoms: Evidence for Direct U-Ar Bonding, Journal of the American Chemical Society, 2004, 126, 3424-3426.


10.  Li J, Li X, Zhai HJ, Wang LS, Au20: A Tetrahedral Cluster, Science, 2003, 299, 864-867.


11. Zhai HJ, Boggavarapu K, Li J, Wang LS, Hydrocarbon Analogs of Boron Clusters: Planarity, Aromaticity, and Antiaromaticity, Nature Materials, 2003, 2, 827-833.


12.  Li J.; Bursten, B. E.; Liang, B.; Andrews, L. “Noble Gas-Actinide Compounds: Complexation of the CUO Molecule by Ar, Kr, and Xe Atoms in Noble-Gas Matrices”, Science 2002, 295, 2242-2245.