Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

[Image: see text] Constructing functional forms and their corresponding force field parameters for the metal–linker interface of metal–organic frameworks is challenging. We propose fitting these parameters on the elastic tensor, computed from ab initio density functional theory calculations. The adv...

Descripción completa

Detalles Bibliográficos
Autores principales: Heinen, Jurn, Burtch, Nicholas C., Walton, Krista S., Dubbeldam, David
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5550891/
https://www.ncbi.nlm.nih.gov/pubmed/28661672
http://dx.doi.org/10.1021/acs.jctc.7b00310

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5550891/
https://www.ncbi.nlm.nih.gov/pubmed/28661672
http://dx.doi.org/10.1021/acs.jctc.7b00310

Ejemplares similares