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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2016
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| 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 |