Cargando…
Development of a Transferable Force Field between Metal–Organic Framework and Its Polymorph
[Image: see text] Conventionally, force fields for specific metal–organic frameworks (MOFs) are derived from quantum chemical simulations, but this method can be computationally intensive, especially in cases for large MOF structures. In this work, we devise a methodology to reduce the force field d...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10666274/ https://www.ncbi.nlm.nih.gov/pubmed/38027331 http://dx.doi.org/10.1021/acsomega.3c06937 |