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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Nature Portfolio
2021
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oai:doaj.org-article:297382dbfafa4468a6b32cac642d58fe2021-12-02T13:24:04ZQuantum-mechanical exploration of the phase diagram of water10.1038/s41467-020-20821-w2041-1723https://doaj.org/article/297382dbfafa4468a6b32cac642d58fe2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-20821-whttps://doaj.org/toc/2041-1723Complex 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.Aleks ReinhardtBingqing ChengNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-7 (2021) |
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DOAJ |
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DOAJ |
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EN |
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Science Q |
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Science Q Aleks Reinhardt Bingqing Cheng Quantum-mechanical exploration of the phase diagram of water |
| description |
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. |
| format |
article |
| author |
Aleks Reinhardt Bingqing Cheng |
| author_facet |
Aleks Reinhardt Bingqing Cheng |
| author_sort |
Aleks Reinhardt |
| title |
Quantum-mechanical exploration of the phase diagram of water |
| title_short |
Quantum-mechanical exploration of the phase diagram of water |
| title_full |
Quantum-mechanical exploration of the phase diagram of water |
| title_fullStr |
Quantum-mechanical exploration of the phase diagram of water |
| title_full_unstemmed |
Quantum-mechanical exploration of the phase diagram of water |
| title_sort |
quantum-mechanical exploration of the phase diagram of water |
| publisher |
Nature Portfolio |
| publishDate |
2021 |
| url |
https://doaj.org/article/297382dbfafa4468a6b32cac642d58fe |
| work_keys_str_mv |
AT aleksreinhardt quantummechanicalexplorationofthephasediagramofwater AT bingqingcheng quantummechanicalexplorationofthephasediagramofwater |
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1718393138961186816 |