Quantum-mechanical exploration of the phase diagram of water

Complex interatomic interactions and diverse structures make computing the phase diagram of water very challenging. Here, a combination of machine learning and advanced free-energy methods at three levels of hybrid DFT enables the prediction of the phase diagram in close agreement with experiment.

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Autores principales: Aleks Reinhardt, Bingqing Cheng
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
Q
Acceso en línea:https://doaj.org/article/297382dbfafa4468a6b32cac642d58fe
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