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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2017
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| 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 |