Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules
Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, and benzimidazole to determine their corrosion inhibition efficiency. The molecular structure was optimized geometrically...
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| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Mongolian Academy of Sciences
2023-06-01
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| coleção: | Mongolian Journal of Chemistry |
| Assuntos: | |
| Acesso em linha: | https://www.mongoliajol.info/index.php/MJC/article/view/2435 |
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