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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Publicado no: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 em: Nature Publishing Group UK 2021
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Article
Acesso em linha: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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