First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

[Image: see text] Predictive modeling of reaction equilibria presents one of the grand challenges in the field of molecular simulation. Difficulties in the study of such systems arise from the need (i) to accurately model both strong, short-ranged interactions leading to the formation of chemical bo...

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Detalles Bibliográficos
Autores principales: Fetisov, Evgenii O., Kuo, I-Feng William, Knight, Chris, VandeVondele, Joost, Van Voorhis, Troy, Siepmann, J. Ilja
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4919768/
https://www.ncbi.nlm.nih.gov/pubmed/27413785
http://dx.doi.org/10.1021/acscentsci.6b00095

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4919768/
https://www.ncbi.nlm.nih.gov/pubmed/27413785
http://dx.doi.org/10.1021/acscentsci.6b00095

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