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Ab Initio Evaluation of Henry Coefficients Using Importance Sampling
[Image: see text] We present a new algorithm that allows for an efficient evaluation of the Henry coefficient of a guest molecule inside a porous material, which permits to use ab initio energy calculations. The Widom insertion method, which is currently used to compute these Henry coefficients, typ...
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| Publicado en: | J Chem Theory Comput |
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| Autores principales: | , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
American
Chemical Society
2018
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| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6293446/ https://ncbi.nlm.nih.gov/pubmed/30376328 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00892 |
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