Coupled Cluster Semiclassical Estimates of Experimental Reaction Rates: The Interconversion of Glycine Conformer VIp to Ip

[Image: see text] We apply the full-dimensional Semiclassical Transition State Theory (SCTST) to estimate the rate constant of glycine molecule interconversion between the VIp and Ip conformers. We have reached an electronic structure accuracy up to the explicitly correlated Coupled Cluster method (...

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Detalles Bibliográficos
Autores principales: Mandelli, Giacomo, Corneo, Luca, Aieta, Chiara
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641884/
https://www.ncbi.nlm.nih.gov/pubmed/37906174
http://dx.doi.org/10.1021/acs.jpclett.3c02560

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641884/
https://www.ncbi.nlm.nih.gov/pubmed/37906174
http://dx.doi.org/10.1021/acs.jpclett.3c02560

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