All Stories

  1. Improved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce–Lu)

    Article • The Journal of Chemical Physics, October 2024, American Institute of Physics

    Jun Li

  2. Improving the Efficiency of Water Splitting and Oxygen Reduction Via Single‐Atom Anchoring on Graphyne Support

    Article • Energy & Environmental Materials, April 2024, Tsinghua University Press

    Jun Li

  3. Cis- and trans-binding influences in [NUO·(N2)n]+

    Article • The Journal of Chemical Physics, August 2022, American Institute of Physics

    W. H. Eugen Schwarz, Jun Li

  4. Fundamental insights into heterogeneous single-atom catalysis

    Article • The Journal of Chemical Physics, December 2021, American Institute of Physics

    Jun Li

  5. Physical origin of chemical periodicities in the system of elements

    Article • Pure and Applied Chemistry, November 2019, De Gruyter

    Jun Li, W. H. Eugen Schwarz

  6. A systematic theoretical study on FeO x -supported single-atom catalysts: M1/FeO x for CO oxidation

    Article • Nano Research, August 2017, Tsinghua University Press

    Jun Li

  7. New mechanistic pathways for CO oxidation catalyzed by single-atom catalysts: Supported and doped Au1/ThO2

    Article • Nano Research, September 2016, Tsinghua University Press

    Jun Li

  8. Bond-bending isomerism of Au2I3−: competition between covalent bonding and aurophilicity

    Article • Chemical Science, January 2016, Royal Society of Chemistry

    Prof Lai-Sheng Wang, Jun Li

  9. Hydrogenation of molecular oxygen to hydroperoxyl: An alternative pathway for O2 activation on nanogold catalysts

    Article • Nano Research, October 2015, Tsinghua University Press

    Jun Li

  10. Ultrastable single-atom gold catalysts with strong covalent metal-support interaction (CMSI)

    Article • Nano Research, July 2015, Tsinghua University Press

    Jun Li