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Applicability of Tail Corrections in the Molecular Simulations of Porous Materials
[Image: see text] Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c), beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-established, which can remedy t...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2019
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7445744/ https://ncbi.nlm.nih.gov/pubmed/31442035 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00586 |
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