Electronic structure and quantum chemical analysis of the corrosion inhibition efficiency of quinoxalines
A theoretical investigation of the corrosion inhibition effectiveness of 1-[4-acetyl-2-(4-
chlorophenyl) quinoxalin-1 (4H)-yl] acetone (Q1), 2-(4-(2-ethoxy-2-oxoethyl)-2-p …
chlorophenyl) quinoxalin-1 (4H)-yl] acetone (Q1), 2-(4-(2-ethoxy-2-oxoethyl)-2-p …
Corrosion inhibition efficiency and quantum chemical studies of some organic compounds: theoretical evaluation
When most or all of the atoms on a single metal surface are oxidized, corrosion takes place,
causing damage to the whole surface. The effects of adsorption and corrosion inhibition on …
causing damage to the whole surface. The effects of adsorption and corrosion inhibition on …
Density functional theory and computational simulation of the molecular structure on corrosion of carbon steel in acidic media of some amino acids
Corrosion is the deterioration of materials as a consequence of reaction to their
environment. The corrosion in the instruction field poses safety, environmental threat, and …
environment. The corrosion in the instruction field poses safety, environmental threat, and …
Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition
Corrosion damages all materials, necessitating replacement and inspection related
expenses. Thus, the demand has increased for new corrosion inhibitor materials. The ratios …
expenses. Thus, the demand has increased for new corrosion inhibitor materials. The ratios …
Comprehensive spectroscopic and optoelectronic properties of bbl organic semiconductor
Abstract Poly (benzimidazobenzophenanthroline)(BBL) is a type of fully conjugated ladder
polymer that includes benzenoid pieces compressed among an n-imino amide unit with …
polymer that includes benzenoid pieces compressed among an n-imino amide unit with …
Theoretical and experimental investigation on ADT organic semiconductor in different solvents
The purpose of this work is to investigate experimental and theoretical methods for the
properties of (ADTs) organic semiconductors. The effect of solvent on optical and electrical …
properties of (ADTs) organic semiconductors. The effect of solvent on optical and electrical …
Investigation of spectroscopic and optoelectronic properties of phthalocyanine molecules
Thin-film structural, electrical and optical characteristics of some phthalocyanines (ZnPc,
NiPc, CoPc, CuPc and LiPc) were studied by UV-visible spectroscopy and quantum …
NiPc, CoPc, CuPc and LiPc) were studied by UV-visible spectroscopy and quantum …
Theoretical calculations and spectroscopic analysis of gaussian computational examination-NMR, FTIR, UV-Visible, MEP on 2, 4, 6-Nitrophenol
D Mamand - Journal of Physical Chemistry and Functional Materials, 2019 - dergipark.org.tr
Quantum computational is a significant method to explain and investigation the electronic
construction (ground state basically) of many-body systems, in particular atoms, molecules …
construction (ground state basically) of many-body systems, in particular atoms, molecules …
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 …
performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole …
[PDF][PDF] Molecular and electronic properties of Schiff bases derived from different aniline derivatives: density functional theory study
AJ Al-Sarray - Eurasian Chem Commun, 2023 - sid.ir
In the last couple of decades, Schiff base molecules attracted a considerable attention
among researchers [1, 2] due to the unique properties that they exhibit which favor them for …
among researchers [1, 2] due to the unique properties that they exhibit which favor them for …