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Ab initio thermodynamics of liquid and solid water

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proton disorder. This is made possible by combini...

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Detalhes bibliográficos
Publicado no:Proc Natl Acad Sci U S A
Main Authors: Cheng, Bingqing, Engel, Edgar A., Behler, Jörg, Dellago, Christoph, Ceriotti, Michele
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6347673/
https://ncbi.nlm.nih.gov/pubmed/30610171
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1815117116
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