The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Mustafa Mamad, Dyari; Hussein Azeez, Yousif; Khalid Kaka, Askander; Mahmood Ahmed, Karzan; Anwar Omer, Rebaz; Omer Ahmed, Lana

doi:10.1016/j.comptc.2024.114645

Computational and Theoretical Chemistry

2024

DOI: 10.1016/j.comptc.2024.114645

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The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Dyari Mustafa Mamad,

Yousif Hussein Azeez,

Askander Khalid Kaka

et al.

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Cited by 3 publications

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The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Cited by 3 publications

References 60 publications

N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling

N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling

Assessment of 14-(4-nitrophenyl)-14H-dibenzo[a,j]xanthene as an effective organic corrosion inhibitor for mild steel in 1 M HCl: Electrochemical, theoretical, and surface analysis

DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds

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The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Cited by 3 publications

References 60 publications

N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling

N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling

Assessment of 14-(4-nitrophenyl)-14H-dibenzo[a,j]xanthene as an effective organic corrosion inhibitor for mild steel in 1 M HCl: Electrochemical, theoretical, and surface analysis

DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds

Contact Info

Product

Resources

About

Assessment of 14-(4-nitrophenyl)-14H-dibenzo[a,j]xanthene as an effective organic corrosion inhibitor for mild steel in 1 M HCl: Electrochemical, theoretical, and surface analysis