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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...
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| Veröffentlicht in: | ACS Cent Sci |
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| Hauptverfasser: | , , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Chemical Society
2016
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| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4919768/ https://ncbi.nlm.nih.gov/pubmed/27413785 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acscentsci.6b00095 |
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