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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 (...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |