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Ab initio theory and modeling of water

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a descripti...

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Detalles Bibliográficos
Publicado en:Proc Natl Acad Sci U S A
Main Authors: Chen, Mohan, Ko, Hsin-Yu, Remsing, Richard C., Calegari Andrade, Marcos F., Santra, Biswajit, Sun, Zhaoru, Selloni, Annabella, Car, Roberto, Klein, Michael L., Perdew, John P., Wu, Xifan
Formato: Artigo
Idioma:Inglês
Publicado: National Academy of Sciences 2017
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC5642722/
https://ncbi.nlm.nih.gov/pubmed/28973868
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1712499114
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