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The anisotropy effects on the shallow-donor impurity states and optical transitions in quantum dots
(2.8.2021)
n this work, we theoretically investigate the anisotropy effects on impurity states
and optical transitions in quantum dots. In particular, we investigate the role of the impurity
position on the binding energy and optical ...
Antimicrobial activity, inhibition of biofilm formation, and molecular docking study of novel Ag-NHC complexes
(2021)
In this study, we reported the synthesis of a new series of Silver(I)-N-heterocyclic carbene complexes
which were obtained from the corresponding new N-heterocyclic carbene (NHC) precursors. All new
compounds were ...
New Hybrid (E)-4-((pyren-1-ylmethylene)amino)-N-(thiazol- 2-yl)benzenesulfonamide as a Potential Drug Candidate: Spectroscopy, TD-DFT, NBO, FMO, and MEP Studies
(Wiley, 2021)
A novel pyrene-sulfathiazole-based potential drug candidate 3
was designed, successfully synthesized by a condensation
reaction of pyrenecarboxaldehyde (1) with sulfathiazole (2) in
good yield, and fully characterized ...
Structural, electronic, and spectroscopic study on 1,5‑methanoazocino[4,3‑b]indole synthesized by TFB‑based route
(Springer, 2021)
This work proposed a new route to synthesizing pharmaceutical important molecules just in three steps. This synthetic route
provides an economical way for synthetic chemistry to get the key products concerning the biochemical ...
Synthesis, identification, density functional and Hirshfeld surface studies of 2,20-disulfanediylbis(tetrahydro-4Hcyclopenta[ d][1,3,2]dioxaphosphole-2-sulfide)
(Wiley, 2021)
The new compound 2,20-disulfanediylbis (tetrahydro-4H-cyclo penta[d][1,3,2]
dioxaphosphole 2-sulfide), the dimeric form of 2-mercaptotetrahydro-4H-cyclopenta
[d] [1,3,2] dioxaphosphole 2-sulfide, has been synthesized and ...
Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations
(Elsevier, 2021)
A various carbazole derivativeswere synthesized for the synthesis 2,3-Dihydro-1H-carbazol-4(9H)-one O-acetyl
oxime (3), ethyl 2-(2,3,4,9-tetrahydrospiro[carbazole-1,2 -[1,3]dithiolane]-2-yl)acetate (5), 2- hydroxyethyl
...
The composite microbeads of alginate, carrageenan, gelatin, and poly(lactic-co-glycolic acid): Synthesis, characterization and Density Functional Theory calculations
(Elsevier, 2021)
Binary (AC, AG), ternary (ACG, ACP, AGP), quaternary (ACGP) composite beads of alginate (A), carrageenan
(C), gelatin (G), and poly (lactic-co-glycolic acid) (P) were prepared. The dried beads had a
700 μm average diameter. ...
Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles
(Elsevier, 2021)
Two empirical formulae for estimating the standard entropies of some inorganic ionic solids are proposed.
Linear relations are suggested between the standard entropy and the cube root of the formula unit
volume as well ...
A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions
(Elsevier, 2021)
This study aims to evaluate and understand the adsorption of eriochrome black T (EB) by chitosan extracted from
local shrimp shells under different experimental conditions. Chitosan samples were characterized by XRD, ...
Hydroxy phenyl hydrazides and their role as corrosion impeding agent: A detail experimental and theoretical study
(Elsevier, 2021)
This study presents synthesis of environmentally benign corrosion inhibitors, hydroxy acetophenone derivative
namely, N′-(1-(2-hydroxyphenyl) ethylidene) acetohydrazide (ATOH), N′-(1-(2-hydroxyphenyl) ethylidene)
benzohydrazide ...