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Fundamental and Computational Sciences Directorate

Staff information

Jun Li

Scientific & Computing Operations
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-95
Richland, WA 99352

PNNL Publications


  • Huang W, N Jiang, WHE Schwarz, P Yang, and J Li. 2017. "Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements." Chemistry - A European Journal 23(44):10580-10589.  doi:10.1002/chem.201701117
  • Liu JB, G Chen, W Huang, DL Clark, WHE Schwarz, and J Li. 2017. "Bonding trends across the series of tricarbonato-actinyl anions [(AnO2)(CO3)3]4- (An = U-Cm): the plutonium turn." Dalton Transactions 46(8):2542-2550.  doi:10.1039/C6DT03953G


  • Hu H, YF Zhao, JR Hammond, EJ Bylaska, E Apra, HJJ van Dam, J Li, N Govind, and K Kowalski. 2016. "Theoretical studies of the global minima and polarizabilities of small lithium clusters." Chemical Physics Letters 644:235-242.  doi:10.1016/j.cplett.2015.11.049


  • Wang Y, D Mei, VA Glezakou, J Li, and RJ Rousseau. 2015. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles, vol. 6, p. Article No. 6511No publisher listed doi:10.1038/ncomms7511


  • Su J, Z Wang, D Pan, and J Li. 2014. "Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution." Inorganic Chemistry 53(14):7340-7350.  doi:10.1021/ic5006852


  • Gong Y, HS Hu, G Tian, L Rao, J Li, and JK Gibson. 2013. "A Tetrapositive Metal Ion in the Gas Phase: Thorium(IV) Coordinated by Neutral Tridentate Ligands." Angewandte Chemie International Edition 52(27):6885-6888.  doi:10.1002/anie.201302212
  • Gong Y, HS Hu, L Rao, J Li, and JK Gibson. 2013. "Experimental and Theoretical Studies on the Fragmentation of Gas-Phase Uranyl-, Neptunyl- and Plutonyl-Diglycolamide Complexes." Journal of Physical Chemistry A 117(40):10544-10550.  doi:10.1021/jp4076977
  • Li WL, H Hu, T Jian, GV Lopez, J Su, J Li, and LS Wang. 2013. "Probing the electronic structures of low oxidation-state uranium fluoride molecules UFx- (x=2-4) ." Journal of Chemical Physics 139(24):Article No. 244303.  doi:10.1063/1.4851475
  • Li WL, HS Hu, T Jian, GV Lopez, J Su, J Li, and LS Wang. 2013. "Probing the Electronic Structures of Low Oxidation-State Uranium Fluoride Molecules UFx- (x=2-4)." Journal of Chemical Physics 139(24):Article No. 244303.  doi:10.1063/1.4851475
  • Su J, PD Dau, CF Xu, DL Huang, HT Liu, F Wei, LS Wang, and J Li. 2013. "A Joint Photoelectron Spectroscopy and Theoretical Study on the Electronic Structure of UCl5- and UCl5." Chemistry - An Asian Journal 8(10):2489-2496.  doi:10.1002/asia.201300627
  • Wang Y, D Mei, J Li, and RJ Rousseau. 2013. "DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface." Journal of Physical Chemistry C 117(44):23082-23089.  doi:10.1021/jp409953u


  • Zhao YF, RJ Rousseau, J Li, and D Mei. 2012. "Theoretical study of syngas hydrogenation to methanol on the polar Zn-terminated ZnO(0001) surface." Journal of Physical Chemistry C 116(30):15952-15961.  doi:10.1021/jp211055s


  • Li J, SM Kathmann, HS Hu, GK Schenter, T Autrey, and MS Gutowski. 2010. "Theoretical Investigations on the Formation and Dehydrogenation Reaction Pathways of H(NH2BH2)nH (n=1-4) Oligomers: Importance of Dihydrogen Interactions (DHI)." Inorganic Chemistry 49(17):7710-7720. 


  • De Silva CR, J Li, Z Zheng, and LR Corrales. 2008. "Correlation of Calculated Excited-state Energies and Experimental Quantum Yields of Luminescent Tb(III) ß-diketonates." Journal of Physical Chemistry A 112(20):4527-4530.  doi:10.1021/jp8002799
  • Pan LL, J Li, and LS Wang. 2008. "Low-Lying Isomers of the B9- Boron Cluster: The Planar Molecular Wheel Versus Three-Dimensional Structures." Journal of Chemical Physics 129(2):187-193. Article number: 024302.  doi:10.1063/1.2948405
  • Zhai HJ, LL Pan, B Dai, B Kiran, J Li, and LS Wang. 2008. "Chemisorption-Induced Structural Changes and Transition from Chemisorption to Physisorption in Au6(CO)n-(n=4-9)." Journal of Physical Chemistry C 112(31):11920-11928.  doi:10.1021/jp803161b


  • Schuchardt KL, BT Didier, TO Elsethagen, L Sun, V Gurumoorthi, JM Chase, J Li, and TL Windus. 2007. " Basis Set Exchange: A Community Database for Computational Sciences ." Journal of Chemical Information and Modeling 47(3):1045-1052.  doi:10.1021/ci600510j
  • Cui L, X Huang, L Wang, J Li, and LS Wang. 2007. "Endohedral Stannaspherenes M@Sn12-: A Rich Class of Stable Molecular Cage Clusters." Angewandte Chemie International Edition 46(5):742-745.  doi:10.1002/anie.200603226
  • Gu X, S Bulusu, X Li, XC Zeng, J Li, XG Gong, and LS Wang. 2007. "Au34-: A Fluxional Core-Shell Cluster." Journal of Physical Chemistry C 111(23):8228-8232.  doi:10.1021/jp071960b
  • Li J, SM Kathmann, GK Schenter, and MS Gutowski. 2007. "Isomers and Conformers of H(NH2BH2)(n)H Oligomers: Understanding the Geometries and Electronic Structure of Boron-Nitrogen-Hydrogen Compounds as Potential Hydrogen Storage Materials." Journal of Physical Chemistry C 111(8):3294-3299.  doi:10.1021/jp066360b
  • Zubarev DY, AI Boldyrev, J Li, H Zhai, and LS Wang. 2007. "On The Chemical Bonding of Gold In Auro-Boron Oxide Clusters AunBO-(n=1-3)." Journal of Physical Chemistry A 111(9):1648-1658.  doi:10.1021/jp0657437


  • Cui L, X Huang, L Wang, DY Zubarev, AI Boldyrev, J Li, and LS Wang. 2006. "Sn122?: Stannaspherene." Journal of the American Chemical Society 128(26):8390-8391.  doi:10.1021/ja062052f
  • Cui L, X Huang, L Wang, J Li, and LS Wang. 2006. "Pb-12(2-): Plumbaspherene." Journal of Physical Chemistry A 110(34):10169-10172. 
  • Du S, J Francisco, GK Schenter, TD Iordanov, BC Garrett, M Dupuis, and J Li. 2006. "The OH Radical-H2O Molecular Interaction Potential." Journal of Chemical Physics 124:224318 (15).  doi:10.1063/1.2200701
  • Huang X, HJ Zhai, J Li, and LS Wang. 2006. "On The Structure and Chemical Bonding of Tri-Tungsten Oxide Clusters W3On- and W3On (n=7-10): W3O8 As A Potential Molecular Model for O-Deficient Defect Sits in Tungsten Oxides." Journal of Physical Chemistry A 110(1):85-92.  doi:10.1021/jp055325m
  • Huang X, HJ Zhai, T Waters, J Li, and LS Wang. 2006. "Experimental and Theoretical Characterization of Superoxide Complexes [W2O6(O2?)] and [W3O9?(O2?)]: Models for the Interaction of O2 with Reduced W Sites on Tungsten Oxide Surfaces." Angewandte Chemie International Edition 45(4):657-660.  doi:10.1002/anie.200503652
  • Kaltsoyannis N, PJ Hay, J Li, JP Blaudeau, and BE Bursten. 2006. "Theoretical Studies of the Electronic Structure of the Compounds of the Actinide Elements." Chapter 17 in The Chemistry of the Actinide and Transactinide Elements, vol. 3, ed. Morss, LR; Edelstein, NM; Fuger, J; Katz, JJ, pp. 1893-2012.  Springer, Dordrecht, Netherlands. 
  • Lumetta GJ, BK McNamara, TL Hubler, DW Wester, J Li, and SL Latesky. 2006. "Potential Application of Klšui Ligands in Actinide Separations." Chapter 13 in Separations for the Nuclear Fuel Cycle in the 21st Century, ACS Symposium Series, vol. 933, ed. Gregg J Lumetta, et al. , pp. 201-218.  American Chemical Society, Washington, DC. 
  • Wang X, L Andrews, and J Li. 2006. "Experimental and Theoretical Investigations of IR Spectra and Electronic Structures of the U(OH)2, UO2(OH), and UO2(OH)2 Molecules." Inorganic Chemistry 45(10):4157-4166. 
  • Zubarev DY, J Li, LS Wang, and AI Boldyrev. 2006. "Theoretical Probing of Deltahedral Closo-AuroBoranes BxAux2?(x = 5-12)." Inorganic Chemistry 45(14):5269-5271.  doi:10.1021/ic060615i


  • Ji M, X Gu, X Li, X Gong, J Li, and LS Wang. 2005. "Experimental and Theoretical Investigation of the Electronic and Geometrical Structures of the Au32 Cluster." Angewandte Chemie International Edition 44(43):7119-7123.  doi:10.1002/anie.200502795
  • Ji M, X Gu, X Li, X Gong, J Li, and LS Wang. 2005. "Experimental and Theoretical Investigation of the Electronic and Geometrical Structures of the Special Au32 Cluster ." Angewandte Chemie International Edition 44(43):7119-7123.  doi:10.1002/anie.200502795
  • Lee K, S Jockusch, NJ Turro, RH French, RC Wheland, MF Lemon, AM Braun, T Widerschpan, DA Dixon, J Li, M Ivan, and P Zimmerman. 2005. "157 nm Pellicles (Thin Films) for Photolithography: Mechanistic Investigation of the VUV and UV-C Photolysis of Fluorocarbons." Journal of the American Chemical Society 127(23):8320-8337.  doi:10.1021/ja0440654
  • Liang B, RD Hunt, GP Kushto, L Andrews, J Li, and BE Bursten. 2005. "Reactions of Laser-Ablated Uranium Atoms with H2O in Excess Argon: A Matrix Infrared and Relativistic DFT Investigation of Uranium Oxyhydrides ." Inorganic Chemistry 44(7):2159-2168.  doi:10.1021/ic0483951
  • Zhai HJ, B Kiran, B Dai, J Li, and LS Wang. 2005. "Unique CO Chemisorption Properties of Gold Hexamer: Au6(CO)n?(n = 0-3)." Journal of the American Chemical Society 127(34):12098-12106. 
  • Zhai HJ, X Huang, L Cui, X Li, J Li, and LS Wang. 2005. "Electronic and Structural Evolution and Chemical Bonding in Ditungsten Oxide Clusters: W2On? and W2On (n = 1-6)." Journal of Physical Chemistry A 109(27):6019-6030. 
  • Zheng W, KH Bowen Jr., J Li, I Dabkowska, and MS Gutowski. 2005. "Electronic Structure Differences in ZrO2 vs. HfO2." Journal of Physical Chemistry A 109(50):11521-11525. 


  • Li J, BE Bursten, LS Andrews, and CJ Marsden. 2004. "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 126(11):3424-3425. 
  • Andrews L, B Liang, J Li, and BE Bursten. 2004. "Noble Gas-Uranium Coordination and Intersystem Crossing for the CUO(Ne)x(Ng)n (Ng = Ar, Kr, Xe) Complexes in Solid Neon." New Journal of Chemistry 28(2):289-294. 
  • Hager JS, J Zahardis, RM Pagni, RN Compton, and J Li. 2004. "Raman Under Nitrogen. The High-Resolution Raman Spectroscopy of Crystalline Uranocene, Thorocene, and Ferrocene." Journal of Chemical Physics 120(6):2708-2718. 
  • Infante IA, L Visscher, XB Wang, RA O'Hair, AG Wedd, J Li, DA Dixon, and LS Wang. 2004. "Photoelectron Spectroscopy of Free Polyoxoanions Mo6O19 2- and W6O19 2- in the Gas Phase." Journal of Physical Chemistry A 108(46):10089-10093. 
  • Liang B, LS Andrews, J Li, and BE Bursten. 2004. "On the Noble-Gas Induced Intersystem Crossing for the CUO Molecule: Experimental and Theoretical investigations of CUO(Ng)n (Ng = Ar, Kr, Xe; n = 1, 2, 3, 4) Complexes in Solid Neon." Inorganic Chemistry 43(3):882-894. 
  • Wang X, L Andrews, J Li, and BE Bursten. 2004. "Significant Interactions between Uranium and Noble-Gas Atoms: Coordination of the UO2+ Cation by Ne, Ar, Kr, and Xe Atoms." Angewandte Chemie International Edition 43(19):2554-2557. 
  • Wu K, J Li, and C Lin. 2004. "Remarkable Second-Order Optical Nonlinearity of Nano-Sized Au20 Cluster: A TDDFT Study." Chemical Physics Letters 388(4-6):353-357. 
  • Zhai HJ, J Li, and LS Wang. 2004. "Icosahedral Gold Cage Clusters: M@Au-12 (M=V, Nb, and Ta)." Journal of Chemical Physics 121(17):8369-8374. 
  • Zhai HJ, J Li, and LS Wang. 2004. "Icosahedral Gold Cage Clusters: M@Au12? (M = V, Nb, and Ta)." Journal of Chemical Physics 121(17):8369-8374. 
  • Zhang H, M Stender, R Zhang, CM Wang, J Li, and LS Wang. 2004. "Toward the Solution Synthesis of the Tetrahedral Au20 Cluster." Journal of Physical Chemistry B 108(33):12259-12263. 


  • Andrews L, B Liang, J Li, and BE Bursten. 2003. "Noble Gas--Actinide Complexes of the CUO Molecule with Multiple Ar, Kr, and Xe Atoms in Noble-Gas Matrices." Journal of the American Chemical Society 125(10):3126-3139. 
  • Bursten BE, ML Drummond, and J Li. 2003. "The Quantum Chemistry of d- and f-element Complexes: From an Approximate Existence to Functional Happiness." Faraday Discussions 124:1-24. 
  • Li J, X Li, HJ Zhai, and LS Wang. 2003. "Au20: A Tetrahedral Cluster." Science 299(7):864-867. 
  • Liang B, LS Andrews, J Li, and BE Bursten. 2003. "Bonding of Multiple Noble-Gas Atoms to CUO in Solid Neon: CUO(Ng)(n) (Ng = Ar, Kr, Xe; n = 1, 2, 3, 4) Complexes and the Singlet-Triplet Crossover Point." Chemistry - a European Journal 9(19):4781-4788. 
  • Zhai HJ, K Boggavarapu, J Li, and LS Wang. 2003. "Hydrocarbon Analogues of Boron Clusters: Planarity, Aromaticity, and Antiaromaticity." Nature Materials 2(12):827-833. 


  • Li J, BE Bursten, B Liang, and L Andrews. 2002. "Noble Gas-Actinide Compounds: Complexation of the CUO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices ." Science 295(5563):2242-2245. 
  • Li J. 2002. "Electronic Structures, (d-p)p Conjugation Effects, and Spectroscopic Properties of Polyoxometalates: M6O192- (M = Cr, Mo, W) ." Journal of Cluster Science 13(1):137-163. 
  • Li X, K Boggavarapu, J Li, HJ Zhai, and LS Wang. 2002. "Experimental Observation and Confirmation of Icosahedral W@Au12 and Mo@Au12 Molecules." Angewandte Chemie International Edition 41(24):4786-4789. 
  • Liang B, L Andrews, J Li, and BE Bursten. 2002. "Noble Gas-Actinide Compounds: Evidence for the Formation of Distinct CUO(Ar)4-n(Xe)n and CUO(Ar)4-n(Kr)n (n = 1, 2, 3, 4) Complexes ." Journal of the American Chemical Society 124(31):9016. 
  • Liang B, LS Andrews, J Li, and BE Bursten. 2002. "Experimental and Theoretical Studies of the Products of Laser-Ablated Thorium Atom Reactions with H2O in Excess Argon." Journal of the American Chemical Society 124(23):6723-6733. 


  • Li J, and BE Bursten. 2001. "The Electronic Structures of Organoactinide Complexes Via Relativistic Density Functional Theory: Applications to the Actinocene Complexes An(n8-C8H8)2 (An = Th-Am)." In Computational Organometallic Chemistry, ed. Thomas R. Cundari, pp. 345-379.  Marcel Dekker, Inc., New York, NY. 


  • Andrews LS, B Liang, J Li, and BE Bursten. 2000. "Ground-State Reversal by Matrix Interaction: Electronic States and Vibrational Frequencies of CUO in Solid Argon and Neon." Angewandte Chemie International Edition 39(24):4565-4567.  doi:10.1002/1521-3773(20001215)39:24%3C4565::AID-ANIE4565%3E3.0.CO;2-R

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