Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks

QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal–organic frameworks (MOFs), a class of hybrid materials consisting of org...

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Detalles Bibliográficos
Autores principales: Vanduyfhuys, Louis, Vandenbrande, Steven, Wieme, Jelle, Waroquier, Michel, Verstraelen, Toon, Van Speybroeck, Veronique
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2018
Materias:
Software News and Updates
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947575/
https://www.ncbi.nlm.nih.gov/pubmed/29396847
http://dx.doi.org/10.1002/jcc.25173

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947575/
https://www.ncbi.nlm.nih.gov/pubmed/29396847
http://dx.doi.org/10.1002/jcc.25173

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