Structural Properties of Metal–Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach

[Image: see text] The performance of different density functional tight binding (DFTB) methods for the description of six increasingly complex metal–organic framework (MOF) compounds have been assessed. In particular the self-consistent charge density functional tight binding (SCC DFTB) approach uti...

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Detalles Bibliográficos
Autores principales: Purtscher, Felix R. S., Christanell, Leo, Schulte, Moritz, Seiwald, Stefan, Rödl, Markus, Ober, Isabell, Maruschka, Leah K., Khoder, Hassan, Schwartz, Heidi A., Bendeif, El-Eulmi, Hofer, Thomas S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9884096/
https://www.ncbi.nlm.nih.gov/pubmed/36721770
http://dx.doi.org/10.1021/acs.jpcc.2c05103

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