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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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Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:Nat Commun
Egile Nagusiak: Sauceda, Huziel E., Vassilev-Galindo, Valentin, Chmiela, Stefan, Müller, Klaus-Robert, Tkatchenko, Alexandre
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: Nature Publishing Group UK 2021
Gaiak:
Sarrera elektronikoa: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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