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Molecular modelling of compounds used for corrosion inhibition studies: a review
Molecular modelling of organic compounds using computational software has emerged as a
powerful approach for theoretical determination of the corrosion inhibition potential of …
powerful approach for theoretical determination of the corrosion inhibition potential of …
[HTML][HTML] Amino acids and their derivatives as corrosion inhibitors for metals and alloys
In the last two decades, research in the field of corrosion inhibitors had been directed toward
the goal of using cheap effective molecules of low or non-negative environmental impact to …
the goal of using cheap effective molecules of low or non-negative environmental impact to …
[HTML][HTML] Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding
A Kokalj - Corrosion Science, 2021 - Elsevier
Molecular modeling of corrosion inhibitors has gained momentum in the last decade. This
paper describes various approaches, starting with the so-called MEPTIC (Molecular …
paper describes various approaches, starting with the so-called MEPTIC (Molecular …
Assessment of the electrostatic binding of ferrocenylmethyl-nitroaniline derivatives to DNA: a combined experimental and theoretical study
The present study investigates the electrostatic binding interactions between
ferrocenylmethylnitroaniline derivatives and DNA using a combination of experimental and …
ferrocenylmethylnitroaniline derivatives and DNA using a combination of experimental and …
Development of tripodal imine metal chelates: Synthesis, physicochemical inspection, theoretical studies and biomedical evaluation
Direct condensation of 2-acetylferrocene with tris (2-aminoethyl) amine resulted in a novel
tripodal imine ligand (L). Treatment of the metals' chlorides (Fe 3+, Cr 3+, Co 2+, Ni 2+, Cu …
tripodal imine ligand (L). Treatment of the metals' chlorides (Fe 3+, Cr 3+, Co 2+, Ni 2+, Cu …
Corrosion inhibition of mild steel by two new S-heterocyclic compounds in 1 M HCl: experimental and computational study
The inhibition ability of a new S-heterocyclic Schiff base (SB) and the corresponding amine
(DBTDA) towards mild steel corrosion in HCl solution was studied at various concentrations …
(DBTDA) towards mild steel corrosion in HCl solution was studied at various concentrations …
One-dimensional polymer of copper with salicylic acid and pyridine linkers: Synthesis, characterizations, solid state assembly investigation by hirshfeld surface …
A new one-dimensional polymeric copper complex [Cu (DNSA) py] with salicylic acid and
pyridine was synthesized and characterized by many techniques, including FT-IR, UV …
pyridine was synthesized and characterized by many techniques, including FT-IR, UV …
Development of QSAR-based (MLR/ANN) predictive models for effective design of pyridazine corrosion inhibitors
Twenty pyridazine derivatives with previously reported experimental data were utilized to
develop predictive models for the anticorrosion abilities of pyridazine-based compounds …
develop predictive models for the anticorrosion abilities of pyridazine-based compounds …
Adsorption and corrosion inhibition of new synthesized thiophene Schiff base on mild steel X52 in HCl and H2SO4 solutions
Abstract (NE)-N-(thiophen-3-ylmethylidene)-4-({4-[(E)-(thiophen-2-ylmethylidene) amino]
phenyl} m-ethyl) aniline (L) was synthesized and its inhibiting action on the corrosion of mild …
phenyl} m-ethyl) aniline (L) was synthesized and its inhibiting action on the corrosion of mild …
Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl
The abilities of phthalazine derivatives, including phthalazine (PT), phthalazone (PTO) and
phthalhydrazide (PTD), to inhibit the corrosion of mild steel in 1M HCl at 30° C were studied …
phthalhydrazide (PTD), to inhibit the corrosion of mild steel in 1M HCl at 30° C were studied …