Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased re...

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Detalles Bibliográficos
Autores principales: Edeleva, Mariya, Van Steenberge, Paul H.M., Sabbe, Maarten K., D’hooge, Dagmar R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Review
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8467432/
https://www.ncbi.nlm.nih.gov/pubmed/34577928
http://dx.doi.org/10.3390/polym13183027

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8467432/
https://www.ncbi.nlm.nih.gov/pubmed/34577928
http://dx.doi.org/10.3390/polym13183027

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