Dr. Jun Li

Senior Research Scientist

3335 Q Avenue, K8-83
Richland, WA 99352
USA

E-mail: Jun.Li@pnl.gov
Phone: (509) 371-6276
Fax: (509) 371-6110
URL: http://emslbios.pnl.gov/id/li_j

Organization

WR Wiley Environmental Molecular Sciences Laboratory, MSCF Visualization & User Services

Research Interests

• Relativistic quantum chemical studies of lanthanide and actinide compounds of environmental significance


• Ab Initio theoretical calculations of electronic structures and spectra of transition-metal complexes and clusters


• Computational modeling of nanoclusters, catalytic surfaces, and energy materials


• DFT and QM/MM theoretical calculations of biomolecular and bioinorganic systems

Awards, Honors, & Appointments

• Pacific Northwest National Laboratory (PNNL) FSD Outstanding Performance Award (2004)


• PNNL FSD Outstanding Performance Award (2003)


• PNNL FSD Outstanding Performance Award (2002)

Selected Recent Publications

Cluster and Material Science:



• Huang X, H-J Zhai, T Waters, J Li, and L-S Wang. 2006. "Experimental and Theoretical Characterization of Two Tungsten Oxide-Superoxide Complexes W₂O₆(O₂)^- and W₃O₉(O₂)^-." Angew. Chem. Int. Ed. 45:657-660.



• Ji M, X Gu, X Li, XG Gong, J Li, and L-S Wang. 2005. "An Experimental and Theoretical Investigation of the Electronic and Geometrical Structures of the Special Au₃₂ Cluster." Angew. Chem. Int. Ed. 44:7119-7123.



• Zhai HJ, K Boggavarapu, B Dai, J Li, and L-S Wang. 2005. "Unique CO Chemisorption Properties of Gold Hexamer: Au₆(CO)_n (n = 0-3)." J. Am. Chem. Soc. 127:12098-12106.



• 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." J. Am. Chem. Soc. 127:8320-8327.



• Zhang H-F, M Stender, R Zhang, C-M Wang, J Li, and L-S Wang. 2004. "Toward Solution Synthesis of the Tetrahedral Au₂₀ Cluster." J. Phys. Chem. B 108:12259-12263 (featured on the cover).



• Li J, X Li, H-J Zhai, and L-S Wang. 2003. "Au₂₀: A Tetrahedral Cluster." Science 299:864-867.



• Zhai H-J, K Boggavarapu, J Li, and L-S Wang. 2003. "Hydrocarbon Analogs of Boron Clusters: Planarity, Aromaticity, and Antiaromaticity." Nature Materials 2:827-833.



• Li X, K Boggavarapu, J Li, H-J Zhai, and L-S Wang. 2002. "Experimental Observation and Confirmation of Icosahedral W@Au₁₂ and Mo@Au₁₂ Molecules." Angew. Chem., Int. Ed. Engl. 41:4786-4789.



• Li J and K Wu. 2000. "Electronic Structures, Electron Spectra, and Vibrational Properties of Cyclopolyarsenic Cluster Compounds MAs₈^n- (M = V, Nb, Ta; Cr, Mo, W; Mn, Tc, Re)." Inorg. Chem. 39:1538-1544.



• Li L, S Irle, and WHE Schwarz. 1996. "Electronic Structures and Properties of Trihalogen Cations X₃⁺ and XY₂⁺ (X, Y = F, Cl, Br, I)." Inorg. Chem. 35:100-109.




Computational Actinide Chemistry:



• Li J, BE Bursten, L Andrews, and CJ Marsden. 2004. "On the Electronic Structure of Molecular UO₂ in the Presence of Ar Atoms: Evidence for Direct U-Ar Bonding." J. Am. Chem. Soc. 126:3424-3426.



• Wang X, L Andrews, J Li, and BE Bursten. 2004. "Significant Interactions between Uranium and Noble-Gas Atoms: Coordination of UO₂⁺ Cation by Ne, Ar, Kr, and Xe Atoms." Angew. Chem. Int. Ed. 43:2554-2557.



• 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." J. Am. Chem. Soc. 125:3126-3139.



• 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 295:2242-2245.



• Liang B, L Andrews, J Li, 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 Complexes." J. Am. Chem. Soc. 124:9016-9017.



• Andrews L, B Liang, J Li, and BE Bursten. 2002. "Experimental and Theoretical Studies of the Products of Laser-Ablated Thorium Atom Reactions with H₂O in Excess Argon." J. Am. Chem. Soc. 124:6723-6733.



• Li J and BE Bursten. 2001. "The Electronic Structures of Organoactinide Sandwich Complexes via Relativistic Density Functional Theory: Applications to the Actinocene Complexes An(h⁸-C₈H₈)₂ (An = Th - Am)." In Computational Organometallic Chemistry, T. R. Cundari, Ed., Marcel Dekker: New York. pp. 345-379.



• Li J, BE Bursten, M Zhou, and L Andrews. 2001. "A Combined Theoretical and Experimental Study of the Reaction Products of Laser-Ablated Thorium Atoms with CO: First Identification of the CThO, CThO^-, OThCCO, OTh(h³-CCO), and Th(CO)_n (n = 1 - 6) Molecules." Inorg. Chem. 40:5448-5460.



• Andrews L, 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." Angew. Chem., Int. Ed. Engl. 39:4565-4567.



• Andrews L, M Zhou, B Liang, J Li, and BE Bursten. 2000. "Reactions of Laser-Ablated U and Th with CO₂: Neon Matrix Infrared Spectra and Density Functional Calculations of OUCO, OThCO and Other Products." J. Am. Chem. Soc. 122:11440-11449.



• Zhou M, L Andrews, J Li, and BE Bursten. 1999. "Reaction of Laser-blated Uranium Atoms with CO: Infrared Spectra of the CUO, CUO^-, OUCCO, (h²-C₂)UO₂ and U(CO)_x (x = 1-6) Molecules in Solid Neon." J. Am. Chem. Soc. 121:9712-9721.



• Zhou M, L Andrews, J Li, and BE Bursten. 1999. "Reaction of Th Atoms With CO: The First Thorium Carbonyl Complex and an Unprecedented Bent Triplet Insertion Product." J. Am. Chem. Soc. 121:12188-12189.



• J Li and BE Bursten. 1999. "Bis(arene) Actinide Sandwich Complexes, (h⁶-C₆H₃R₃)₂An: Linear or Bent?" J. Am. Chem. Soc. 121:10243-10244.



• Li J and BE Bursten. 1998. "Relativistic Density Functional Study of the Geometry, Electronic Transitions, Ionization Energies, and Vibrational Frequencies of Protactinocene, Pa(h⁸-C₈H₈)₂." J. Am. Chem. Soc. 120:11456-11466.



• Li J and BE Bursten. 1997. "The Electronic Structure of Cycloheptatrienyl Sandwich Compounds of Actinides: An(C₇H₇)₂ (An = Th, Pa, U, Np, Pu, Am)." J. Am. Chem. Soc. 119:9021-9032.