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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7445744/ https://www.ncbi.nlm.nih.gov/pubmed/31442035 http://dx.doi.org/10.1021/acs.jctc.9b00586 |