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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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Pubblicato in:Nat Commun
Autori principali: Reinhardt, Aleks, Cheng, Bingqing
Natura: Artigo
Lingua:Inglês
Pubblicazione: Nature Publishing Group UK 2021
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Accesso online: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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