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Physical Review Letters|April 3, 2026
Macro-Dipole-Constrained Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical InterfacesJing Yang, Bingxin Li, Samuel Mattoso, et al.
Journal of Chemical Theory and Computation|February 25, 2026
User-Defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified InterfacesSamuel Mattoso, Jing Yang, Florian Deißenbeck, et al.
Journal of the American Chemical Society|January 14, 2025
Molecular H2 as the Reducing Agent in Low-Temperature Oxide Reduction Using Calcium HydrideJiayue Wang, Yijun Yu, Ahmed Abdelkawy, et al.
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