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Quantum-mechanical exploration of the phase diagram of water

The set of known stable phases of water may not be complete, and some of the phase boundaries between them are fuzzy. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the phase diagram at three hybrid density-functional-theory levels of approximation, accounting fo...

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Detalhes bibliográficos
Publicado no:Nat Commun
Main Authors: Reinhardt, Aleks, Cheng, Bingqing
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7838264/
https://ncbi.nlm.nih.gov/pubmed/33500405
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-20821-w
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