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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Auteurs principaux: | , , , , , , , , , , , |
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Format: | article |
Langue: | EN |
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Nature Portfolio
2021
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Accès en ligne: | https://doaj.org/article/9c4400fd06f94eccb7831fbaaf1a5495 |
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