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
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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) -
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)
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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)
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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, 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)