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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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 |
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Format: | article |
Language: | EN |
Published: |
Nature Portfolio
2021
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Online Access: | https://doaj.org/article/9c4400fd06f94eccb7831fbaaf1a5495 |
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