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...

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Detalles Bibliográficos
Autores principales: Marques, Esteban A., De Gendt, Stefan, Pourtois, Geoffrey, van Setten, Michiel J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10179931/
https://www.ncbi.nlm.nih.gov/pubmed/37175062
http://dx.doi.org/10.3390/molecules28093649

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