Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics

[Image: see text] We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We found that the commonly used atom pairwise dispersion correction scheme D3, which assigns dispersion c...

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Detalles Bibliográficos
Autores principales: Kostal, Vojtech, Mason, Philip E., Martinez-Seara, Hector, Jungwirth, Pavel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10201575/
https://www.ncbi.nlm.nih.gov/pubmed/37140439
http://dx.doi.org/10.1021/acs.jpclett.3c00856

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10201575/
https://www.ncbi.nlm.nih.gov/pubmed/37140439
http://dx.doi.org/10.1021/acs.jpclett.3c00856

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