DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

Five novel pyrazolylnucleosides have been evaluated theoretically for their corrosion inhibition efficiency on the Cu(111) surface in acidic media. DFT calculations were carried out to exhibit the intrinsic properties such as lowest unoccupied (E(LUMO)) and highest occupied (E(HOMO)) molecular orbit...

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Detalles Bibliográficos
Publicado en:Sci Rep
Main Authors: Oukhrib, Rachid, Abdellaoui, Youness, Berisha, Avni, Abou Oualid, Hicham, Halili, Jeton, Jusufi, Kaltrina, Ait El Had, Mustapha, Bourzi, Hassan, El Issami, Souad, Asmary, Fatmah Ali, Parmar, Virinder S., Len, Christophe
Formato: Artigo
Idioma:Inglês
Publicado: Nature Publishing Group UK 2021
Assuntos:
Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC7881149/
https://ncbi.nlm.nih.gov/pubmed/33580143
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-021-82927-5
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