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

• Chu Li*, Yuan Yao, Ding Pan*
  Unveiling hidden reaction kinetics of carbon dioxide in supercritical aqueous solutions
  Proc. Natl. Acad. Sci. U.S.A. 122 (1), e2406356121 (2025)
• Tao Li, Nore Stolte, Renbiao Tao, Dimitri A.Sverjensky, Isabelle Daniel, Ding Pan*
  Synthesis and stability of biomolecules in C-H-O-N fluids under Earth's upper mantle conditions
  J. Am. Chem. Soc. 146, 45, 31240-31250 (2024)
• Nore Stolte, Rui Hou, Ding Pan*
  Nanoconfinement facilitates reactions of carbon dioxide in supercritical water
  Nat. Commun. 13, 5932 (2022)
• 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)
• Ding Pan*, Giulia Galli
  A first principles method to determine speciation of carbonates in supercritical water
  Nat. Commun. 11, 421 (2020)
• 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, 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, Ben Slater, Angelos Michaelides* and Enge Wang
  Melting the Ice: On the Relation between Melting Temperature and Size for Nanoscale Ice Crystals
  ACS Nano 5, 4562 (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)