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Now showing items 11-20 of 30
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 ...
Novel Ag(I)-NHC complex: synthesis, in vitro cytotoxic activity, molecular docking, and quantum chemical studies
(2022)
The importance of organometallic complexes in
cancer biology has attracted attention in recent years. In
this paper, we look for the in vitro cytotoxic capability of
novel benzimidazole-based N-heterocyclic carbene ...
Antimicrobial, anti-biofilm and cytotoxic properties of methallyl functionalized benzimidazolium-derived Ag(I)-Nheterocyclic carbene complexes
(2022)
Purpose: To investigate the antimicrobial, antibiofilm, and cytotoxicity properties of methallyl substituted
benzimidazolium-based, silver-bound N-heterocyclic carbene (Ag(I)-NHC) complexes, with respect to
their potential ...
ALLYL FUNCTIONALIZED BENZIMIDAZOLIUM-DERIVED AG(I)-N-HETEROCYCLIC CARBENE COMPLEXES: ANTI-BIOFILM AND ANTIMICROBIAL PROPERTIES
(2022)
Microorganisms in the biofilm structure cause severe health problems and economic losses. Therefore, it is
very important to design and screen anti-biofilm molecules that can solve the related problems. This paper is
aimed ...