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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Detalles Bibliográficos
Autores principales: Vandenbrande, Steven, Waroquier, Michel, Van Speybroeck, Veronique, Verstraelen, Toon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6293446/
https://www.ncbi.nlm.nih.gov/pubmed/30376328
http://dx.doi.org/10.1021/acs.jctc.8b00892

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6293446/
https://www.ncbi.nlm.nih.gov/pubmed/30376328
http://dx.doi.org/10.1021/acs.jctc.8b00892

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