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physics.comp-ph2025
Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces
Yong Wang, Yifan Li, Linhan Du +5
The air-water and graphene-water interfaces represent quintessential examples of the liquid-gas and liquid-solid boundaries, respectively. While the sum-frequency generation (SFG)…
physics.comp-ph2024
Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics; Application to the Hydrated Electron
Ruiqi Gao, Yifan Li, Roberto Car
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Pote…