We develop and apply 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

  • Bin Liu, Dario Rocca, He Yan, Ding Pan*
    Beyond Conformational Control: Effects of Noncovalent Interactions on Molecular Electronic Properties of Conjugated Polymers
    JACS Au 1, 2182 (2021)
  • Nore Stolte#, Junting Yu#, Zixin Chen, Dimitri A.Sverjensky, Ding Pan*
    Water-Gas Shift Reaction Produces Formate at Extreme Pressures and Temperatures in Deep Earth Fluids
    J. Phys. Chem. Lett. 12, 4292 (2021)
  • Rui Hou, Yuhui Quan, Ding Pan*
    Communication: Dielectric constant of supercritical water in a large pressure-temperature range
    J. Chem. Phys. 153, 101103 (2020)
  • Ding Pan, Marco Govoni, and Giulia Galli
    Communication: Dielectric properties of condensed systems composed of fragments
    J. Chem. Phys.149, 051101 (2018)
  • Ding Pan, and Giulia Galli
    The fate of carbon dioxide in water-rich fluids under extreme conditions
    Science Advances 2, e1601278 (2016)
  • 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)
  • 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)