3 papers
physics.chem-ph2025
Assessment of First-Principles Methods in Modeling the Melting Properties of Water
Yifan Li, Bingjia Yang, Chunyi Zhang +5
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on t…
physics.chem-ph2025
Ab Initio Melting Properties of Water and Ice from Machine Learning Potentials
Yifan Li, Bingjia Yang, Chunyi Zhang +5
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature () of ice Ih, including a higher density than ice and a dens…
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)…