General Information

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Yan Li

Assistant Computational Scientist


  • Ph.D., Physics, University of Illinois at Urbana-Champaign
  • B.S. Physics, Peking University, China

Professional Affiliations

  • American Physical Society (APS)
  • American Chemical Society (ACS)

Areas of Interest

  • First-principles simulations of nanostructures, surface and interfaces
  • Optical and excited state properties of materials
  • Weak interactions in organic self-assemblies, molecular crystals and biomaterials
  • Multilevel computational modeling of large and complex systems


  • 2011 -present, Assistant Computational Scientist, Computational Science Center, Brookhaven National Lab
  • 2010 – 2011, Research Associate, Computational Science Center, Brookhaven National Lab
  • 2006 - 2010, Postdoctoral Researcher, University of California, Davis, CA

Publications (since 2010)

Li, Y., O’Leary, L., Lewis, N., Galli, G., A Combined Ab-initio and Experimental Study of Band-Edge Control of Si through Surface Functionalization, Journal of Physical Chemistry C 117, pp 5188–5194, 2013.

Ping, Y., Li, Y., Gygi, F., and Galli, G. Tungsten Oxide Clathrates for Water Oxidation: A First Principles Study. Chemistry of Materials 24(21): 4252-4260 (2012).

Mi, Q., Ping, Y., Li, Y., Brunschwig, B. S., Galli, G. A., Gray, H. B., and Lewis, N. S. Thermally Stable N2-Intercalated WO3 Photoanodes for Water Oxidation. Journal of the American Chemical Society 134(44): 18318-18324 (2012).

Shen, P., Zhao, S., Su, D., Li, Y., and Orlov, A. Outstanding Activity of sub-nm Au Clusters for Photocatalytic Hydrogen Production. Applied Catalysis B: Environmental 126: 153-160 (2012).

Li, Y. and Galli, G. Vibrational Properties of Alkyl Monolayers on Si(111) Surfaces: Predictions from ab initio Calculations. Applied Physics Letters 100: 071605 (2012).

Li, Y., Lin, M., and Davenport, J. Ab initio Studies of Cellulose I: Crystal Structure, Intermolecular Forces, and Interactions with Water. Journal of Physical Chemistry C 115(23): 11533-11539 (2011).

Amandeep Kaur, Erik R. Ylvisaker, Yan Li, Giulia Galli and Warren E. Pickett, First principles study of the electronic and vibrational properties of BaHfN, Phys. Rev. B 82, 155125 (2010).

Yan Li and Giulia Galli, Electronic and Spectroscopic Properties of the Hydrogen-Terminated Si(111) Surface from Ab-Initio Calculations, Phys. Rev. B 82, 045321 (2010).

Antonio Aliano, Yan Li, Giancarlo Cicero and Giulia Galli, Structural and Electronic Properties of the Methyl-Terminated Si(111) Surface, J. Phys. Chem. C 114, 11898 (2010).

Yan Li, Deyu Lu, Huy-Viet Nguyen and Giulia Galli, Van der Waals interactions in molecular assemblies from first-principles calculations, J. Phys. Chem. A 114, 1944 (2010)

Ryan P. Steele , Robert A. DiStasio Jr., Martin Head-Gordon, Yan Li and Giulia Galli, "The 1,4-Phenylenediisocyande dimer: gas-phase properties and insights into organic self-assembled monolayers", Phys.Chem.Chem.Phys. 12, 82-96 (2010).