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

Oukhrib, Rachid; Abdellaoui, Youness; Berisha, Avni; Abou Oualid, Hicham; Halili, Jeton; Jusufi, Kaltrina; Ait El Had, Mustapha; Bourzi, Hassan; El Issami, Souad; Ali Asmary, Fatmah; S. Parmar, Virinder; Len, Christophe

doi:10.1038/s41598-021-82927-5

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

Shared by NobleBlocks on Feb 12, 2021 • 12:00 AM UTC

Authors:

Rachid Oukhrib

Youness Abdellaoui

Avni Berisha

Abstract

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 (E LUMO ) and highest occupied (E HOMO ) molecu...

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