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physics.chem-ph2025★ 2 cited
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★ 2 cited
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.chem-ph2025
Molecular mechanism of ice nucleation on feldspar
Wanqi Zhou, Pablo M. Piaggi
Understanding how water transforms into ice at complex surfaces is central to a wide range of natural and technological processes, yet molecular simulations of this transformation…