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Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
[Image: see text] We present an ab-initio derived force field to describe the structural and mechanical properties of metal–organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial p...
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| Publicat a: | J Chem Theory Comput |
|---|---|
| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American
Chemical Society
2014
|
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4284133/ https://ncbi.nlm.nih.gov/pubmed/25574157 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500515h |
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