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On flexible force fields for metal–organic frameworks: Recent developments and future prospects

Classical force field simulations can be used to study structural, diffusion, and adsorption properties of metal–organic frameworks (MOFs). To account for the dynamic behavior of the material, parameterization schemes have been developed to derive force constants and the associated reference values...

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Detalles Bibliográficos
Autores principales: Heinen, Jurn, Dubbeldam, David
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Wiley Periodicals, Inc. 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6032946/
https://www.ncbi.nlm.nih.gov/pubmed/30008812
http://dx.doi.org/10.1002/wcms.1363