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Now showing items 11-20 of 21
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 ...
Synthesis, in vitro anticancer activities, and quantum chemical investigations on 1,3-bis-(2-methyl-2-propenyl)benzimidazolium chloride and its Ag(I) complex
(2021)
1,3-Bis-(2-methyl-2-propenyl)benzimidazolium chloride and its Ag(I) complex are synthesized and the structures are
elucidated using spectroscopies techniques. The molecular and crystal structures of the benzimidazolium ...
Adsorption of Eriochrome Black T on the chitin surface: Experimental study, DFT calculations and molecular dynamics simulation
(Elsevier, 2021)
In this study, chitinwith highmolecularweightwas extracted fromshrimp shells and characterized by XRD, FTIR,
and SEM. The solid was investigated in Eriochrome black T dye (EB) adsorption in aqueous solution. Experimental
results ...
Anticorrosive and antioxidant effect of the aqueous extract of the leaves, flowers, and stems of Cistus monspeliensis L: Experimental and computational study
(Elsevier, 2021)
The objective of this study is to contribute to the promotion of Cistusmonspeliensis L (CM) plant as a green inhibitor
of mild steel in a hydrochloric acid solution that behaves as a source for ecological guarantee high ...
PEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigations
(2021)
In this work, three novel potent benzimidazolium-derived PEPPSI type palladium complexes, namely
dichloro[1-allyl-3-benzylbenzimidazole-2-ylidene]pyridine palladium(II) (1), dichloro[1-allyl-3-(1-
naphthylmethyl)benzim ...
Pd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studies
(2021)
Pyridine enhanced precatalyst preparation stabilization and initiation (PEPPSI) complexes contain
two halides, an unstable pyridine derivative and a bulky N-heterocyclic carbene (NHC) ligand. In this
study, a new ...
Theoretical computation of normalised radii, density and global hardness as a function of orbital exponent
(Springer International Publishing, 21 Februar)
The recent work has an aim to establish a pivotal role of orbital exponent in the
normalized atomic radii, atomic density and atomic hardness. These three periodic
descriptors help to understand the real scenario of an ...