Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often enhance electronic interactions and, in turn, can result in dyna...

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Detalles Bibliográficos
Autores principales: Sauceda, Huziel E., Vassilev-Galindo, Valentin, Chmiela, Stefan, Müller, Klaus-Robert, Tkatchenko, Alexandre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7815839/
https://www.ncbi.nlm.nih.gov/pubmed/33469007
http://dx.doi.org/10.1038/s41467-020-20212-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7815839/
https://www.ncbi.nlm.nih.gov/pubmed/33469007
http://dx.doi.org/10.1038/s41467-020-20212-1

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