Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps

[Image: see text] An enhanced computational protocol has been devised for the accurate characterization of gas-phase barrier-less reactions in the framework of the reaction-path (RP) and variable reaction coordinate variational transition-state theory. In particular, the synergistic combination of d...

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Detalles Bibliográficos
Autores principales: Crisci, Luigi, Di Grande, Silvia, Cavallotti, Carlo, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653117/
https://www.ncbi.nlm.nih.gov/pubmed/37880932
http://dx.doi.org/10.1021/acs.jctc.3c00857

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653117/
https://www.ncbi.nlm.nih.gov/pubmed/37880932
http://dx.doi.org/10.1021/acs.jctc.3c00857

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