Recent advances in corrosion science applicable to disposal of high-level nuclear waste
High-level radioactive waste is accumulating at temporary storage locations around the
world and will eventually be placed in deep geological repositories. The waste forms and …
world and will eventually be placed in deep geological repositories. The waste forms and …
Anticorrosive effects of some thiophene derivatives against the corrosion of iron: a computational study
It is known that iron is one of the most widely used metals in industrial production. In this
work, the inhibition performances of three thiophene derivatives on the corrosion of iron …
work, the inhibition performances of three thiophene derivatives on the corrosion of iron …
Enhancing the anticorrosion performance of mild steel in sulfuric acid using synthetic non-ionic surfactants: practical and theoretical studies
The anticorrosion potency of Sabic mild steel (MS) in 0.5 M H2SO4 solution was enhanced
by three synthetic non-ionic surfactants (NI Surf.) containing pyridine and pyrimidine …
by three synthetic non-ionic surfactants (NI Surf.) containing pyridine and pyrimidine …
[PDF][PDF] Quinazoline derivatives as corrosion inhibitors on aluminium metal surface: A theoretical study
F Iorhuna, SM Adulfatah, AM Ayuba - Advanced Journal of Chemistry …, 2023 - academia.edu
Despite being a precious material in construction and other industries, aluminum is
vulnerable to corrosion in hostile environments. Thus, it must be safeguarded [1, 2]. Metals …
vulnerable to corrosion in hostile environments. Thus, it must be safeguarded [1, 2]. Metals …
The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations
S Kenouche, C Sandoval-Yañez… - Chemical Physics …, 2022 - Elsevier
Two conformers of myricetin obtained through a rotation of a dihedral angle were
characterized by the use of molecular electrostatic potential through DFT calculations …
characterized by the use of molecular electrostatic potential through DFT calculations …
Hybrid sol-gel coatings based on silanes-amino acids for corrosion protection of AZ91 magnesium alloy: Electrochemical and DFT insights
H Ashassi-Sorkhabi, S Moradi-Alavian… - Progress in Organic …, 2019 - Elsevier
In this research, hybrid organic-inorganic silica films were applied on the pre-treated AZ91
magnesium alloy by using the dip coating technique. Inorganic precursor …
magnesium alloy by using the dip coating technique. Inorganic precursor …
Synthesis, DFT, computational exploration of chemical reactivity, molecular docking studies of novel formazan metal complexes and their biological applications
The computational exploration of chemical reactivity and molecular docking of the
synthesized formazan compounds (S1‐S6) were studied. Further, their antimicrobial activity …
synthesized formazan compounds (S1‐S6) were studied. Further, their antimicrobial activity …
Exploratory experiments supported by modeling approaches for TGEEA new epoxy resin as a contemporary anti-corrosion material for C38 steel in 1.0 M HCl
This work evaluates the anticorrosion behavior of a new epoxy resin, ie, Triglycidyl Ether
Ethylamine (TGEEA) for C38 steel in 1.0 M HCl was explored via performing both the …
Ethylamine (TGEEA) for C38 steel in 1.0 M HCl was explored via performing both the …
Computational DFT analysis and molecular modeling on imidazole derivatives used as corrosion inhibitors for aluminum in acidic media
The corrosion inhibiting effect of imidazole derivatives on aluminum was studied using
density functional theory (DFT) calculations to assess the relationship between molecular …
density functional theory (DFT) calculations to assess the relationship between molecular …
Conceptual DFT study of the local chemical reactivity of the colored BISARG melanoidin and its protonated derivative
J Frau, D Glossman-Mitnik - Frontiers in Chemistry, 2018 - frontiersin.org
This computational study assessed eight fixed RSH (range-separated hybrid) density
functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and …
functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and …