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Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles
We use first-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature, pressure, and cell volume in the flexible metal-organic framework material MIL-53(Cr) within the quasiharmonic approxima...
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| Publicado no: | J Phys Chem C Nanomater Interfaces |
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| Autor principal: | |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5497523/ https://ncbi.nlm.nih.gov/pubmed/28690713 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.6b11692 |
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