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Benchmarking First-Principles Reaction Equilibrium Composition Prediction
The availability of thermochemical properties allows for the prediction of the equilibrium compositions of chemical reactions. The accurate prediction of these can be crucial for the design of new chemical synthesis routes. However, for new processes, these data are generally not completely availabl...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10179931/ https://www.ncbi.nlm.nih.gov/pubmed/37175062 http://dx.doi.org/10.3390/molecules28093649 |