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

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

Abstract 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 (ELUMO) and highest occupied (EHOMO) molecular...

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Bibliographic Details
Main Authors: Rachid Oukhrib, Youness Abdellaoui, Avni Berisha, Hicham Abou Oualid, Jeton Halili, Kaltrina Jusufi, Mustapha Ait El Had, Hassan Bourzi, Souad El Issami, Fatmah Ali Asmary, Virinder S. Parmar, Christophe Len
Format: Article
Language:English
Published: Nature Publishing Group 2021-02-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-021-82927-5

Internet

https://doi.org/10.1038/s41598-021-82927-5

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