We apply and develop computational and numerical methods to understand and predict the properties and behavior of liquids, solids, and nanostructures from first principles. With the help of some of the most powerful supercomputers in the world, we are seeking the answers to the urgent and fundamental science questions relevant to the sustainable development of human beings, e.g., water science, carbon cycle, and clean energy.

Representative Publications

  • Ding Pan, and Giulia Galli
    The fate of carbon dioxide in water-rich fluids at extreme conditions
    Science Advances 2, e1601278 (2016)
  • Eglantine Boulard*, Ding Pan*, Giulia Galli, Zhenxian Liu, Wendy L. Mao
    Tetrahedrally coordinated carbonates in Earth’s lower mantle
    Nat. Commun. 6, 6311 (2015) (*co-first authorship)
  • Ding Pan, Quan Wan and Giulia Galli
    The refractive index and electronic gap of water and ice increase with increasing pressure
    Nat. Commun.5, 3919 (2014)
  • Ding Pan, Leonardo Spanu, Brandon Harrison, Dimitri A. Sverjensky and Giulia Galli
    Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth
    Proc. Natl. Acad. Sci. U. S. A. 110, 6646 (2013)
  • M. Watkins, D. Pan, E. G. Wang, A. Michaelides, J. VandeVondele and B. Slater
    Large variation of vacancy formation energies in the surface of crystalline ice
    Nature Mater. 10, 794 (2011)
  • Ding Pan, Li-Min Liu, Gareth A. Tribello, Ben Slater, Angelos Michaelides and Enge Wang
    Surface energy and surface proton order of ice Ih
    Phys. Rev. Lett. 101, 155703 (2008)