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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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Pubblicato in:Nat Commun
Autori principali: Sauceda, Huziel E., Vassilev-Galindo, Valentin, Chmiela, Stefan, Müller, Klaus-Robert, Tkatchenko, Alexandre
Natura: Artigo
Lingua:Inglês
Pubblicazione: Nature Publishing Group UK 2021
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7815839/
https://ncbi.nlm.nih.gov/pubmed/33469007
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-20212-1
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