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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: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Nature Publishing Group UK
2021
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| Soggetti: | |
| 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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