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Influence of external fields on the exciton binding energy and interband absorption in a double inverse parabolic quantum well
(2022)
Ground-state binding energy and optical absorption coefficient of exciton in a symmetric double inverse
parabolic quantum well system in the presence of external electric and magnetic fields are investigated
theoretically. ...
Energy spectrum and interlevel transitions within the conduction band of a D+ 2 complex confined in a spherical quantum dot
(2022)
In this work, we have performed a theoretically study on the energy spectrum, binding
energy and interlevel transitions within the conduction band of a D+
2 complex confined in
a spherical quantum dot with finite ...
Electronic and optical properties of a D+ 2 complex in two-dimensional quantum dots with Gaussian confinement potential
(2022)
Using the two-dimensional diagonalization method and the effective mass approximation, the electronic structure and
intersubband optical absorption of the singly ionized double donor complex confined in a Gaussian quantum ...
Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches
(Elsevier, 2022)
Cured epoxy polymers namely 3.30-(phenylazanediyl) bis(1-((6-aminohexyl)amino)propan-2-ol) (EP/
AlA) and 3.30-(phenylazanediyl) bis(1-((4-(4-aminobenzyl)phenyl)amino)propan-2-ol) (EP/ArA) were
used as potential protection ...
Corrosion inhibition of steel using different families of organic compounds: Past and present progress
(2022)
Application of organic compounds as corrosion inhibitors, particularly heterocyclic compounds, is one of
the most economical and effective corrosion mitigation methods of steel alloys. These compounds
become effective ...
Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA
(Elsevier, 2022)
An efficient five steps, the protection-deprotection synthetic a novel synthetic routes to( ) noruleine ( )-uleine,
are reported starting from tetrahydrocarbazole fused monoalkyl nitrile at C-2 position that is prepared ...
Synthesis, characterization, biological and DFT studies of chargetransfer complexes of antihyperlipidemic drug atorvastatin calcium with Iodine, Chloranil, and DDQ
(Elsevier, 2022)
Extremely coloured charge-transfer complexes (CTCs) of antihyperlipidemic drug, atorvastatin calcium
(ATC) acting as n-electron donor with the electron acceptors, namely, iodine as r-acceptor, 2,3,4,6-tetra
chloro-1,4- ...
DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)
(Elsevier, 2022)
Adsorption of 2,4,6-tribromoaniline (BA), 2,4,6-trifluoroaniline (FA) and 2,4,6-trichloroaniline (CA) onto
the surface of coronene/fullerene/fullerene-like nanocages was investigated by theoretical calculations.
Due to ...
Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption
(Elsevier, 1 May 2022)
We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine the structures
of low-energy isomers of partially fluorinated fullerenes, the number of which is combinatorically huge.
We found that ...
Investigation of linear and nonlinear optical absorption coefficients and refractive index changes of a zigzag quantum well with structure parameters and applied external fields
(Elsevier, 2022)
In this study, we have investigated some linear and nonlinear optical properties of GaAs/GaAlAs zigzag quantum well structures under different electric and magnetic field intensities. We also examined the effect of adjustable ...