Tianshu Li

Headshot of Tianshu Li
Associate Professor
SEH 3800 | Office Hours: M, R: 10:00 am - 12:30 pm


Dr. Li understands and predicts materials behaviors by using atomistic modeling approaches including both density functional theory and molecular dynamics. Current research is focused on (1) understanding the molecular mechanisms controlling the nucleation process of different materials, including ice, gas hydrate, semiconductor clathrate, and novel new compounds, and (2) interfaces of materials under extreme conditions, e.g. high pressure.


  • B.S., Tsinghua University, 1999
  • M.E., Tsinghua University, 2001
  • M.S., University of California at Berkeley, 2004
  • Ph.D., University of California at Berkeley, 2005

Full publication list:  Google ScholarResearchID

  • Yuanfei Bi, Boxiao Cao, and Tianshu Li, “Enhanced heterogeneous ice nucleation by special surface geometry ”, Nature Communications 8, 15372 (2017)
  • Yuanfei Bi, Anna Porras, and Tianshu Li, “Free energy landscape and molecular pathways of gas hydrate nucleation”, Journal of Chemical Physics 145, 211909 (2016)
  • Yuanfei Bi, Raffaela Cabriolu and Tianshu Li, “Heterogeneous ice nucleation controlled by the coupling of surface crystallinity and surface hydrophilicity”, Journal of Physical Chemistry C 120, 1507 (2016)
  • Raffaela Cabriolu and Tianshu Li, “Ice nucleation on carbon surface supports the classical theory of heterogeneous nucleation”, Physical Review E 91, 052402 (2015)
  • Boxiao Cao and Tianshu Li, “Interlayer Electronic Coupling in Arbitrarily Stacked MoS2 Bilayers Controlled by Interlayer S-S Interaction”, Journal of Physical Chemistry C 119, 1247 (2015)
  • Yuanfei Bi and Tianshu Li, “Probing methane hydrate nucleation through the forward flux sampling method”, Journal of Physical Chemistry B 118, 13324 (2014)
  • Tianshu Li, D. Donadio, and G. Galli, “Ice nucleation at the nanoscale probes no man’s land of water”, Nature Communications 4, 1887 (2013)
  • Tianshu Li, “Ideal strength and phonon instability in single layer MoS2”, Physical Review B 85, 235407 (2012)
  • Tianshu Li, Francois Gygi, and G. Galli, “Tailored nanoheterojunction for optimized light emission”, Physical Review Letters 107, 206805 (2011)
  • Tianshu Li, D. Donadio, Giovanna Russo, and G. Galli, “Homogeneous ice nucleation from supercooled water”, Physical Chemistry Chemical Physics 13, 19807 (2011)
  • Tianshu Li, D. Donadio, L.M. Ghiringhelli, and G. Galli, “Surface induced crystallization in supercooled tetrahedral liquids”, Nature Materials 8, 726 (2009)
  • Tianshu Li and G. Galli, “Electronic properties of MoS2 nanoparticles”, Journal of Physical Chemistry C 111, 16192 (2007).
  • Tianshu Li, J.W. Morris, Jr., N. Nagasako, S. Kuramoto, and D.C. Chrzan, ““ideal” engineering alloys”, Physical Review Letters 98, 105503 (2007)