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Green synthesis of reduced graphene oxide and their use on column adsorption of phenol from olive mill wastewater
(2023)
A novel reduced graphene oxide (RGO) synthesis using Verbena officinalis as a green, reducing agent was outreaching.
RGO was encapsulated in sodium alginate (SA) by cross-linking (SA-RGO beads). SA-RGO beads
have been ...
Incorporation of graphene oxide to metal-free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study
(2023)
This paper focuses on incorporation of graphene oxide (GO) to metal-free
phthalocyanine (MPc) through only hydrogen bonding and π-π stacking.
Briefly, Pc-GO composites at various concentrations were prepared by ...
Adsorption of 40 low molecular weight drugs on pristine and fluorinated C60 fullerenes: Ab initio, statistical and neural networks analysis
(2023)
Loading of 40 small drugs molecules with molecular weights in 47–210 g/mol range consisted of H, C, N,
O, F, S elements on C60, C60F2 and C60F48 fullerenes are studied with the density functional theory.
Adsorption ...
Copper(II) chelates derived from an N,N,O-tridentate 2-pyridinecarboxaldehyde-N 4 -phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and NBO analysis
(2023)
Seven novel Cu(II) complexes [Cu(HPySc)Cl 2 ] ( 1 ), [Cu 2 (PySc) 2 (NO 3 ) 2 ] ·H 2 O ( 2 ), [Cu(HPySc)(SO 4 )] ·½H 2 O ( 3 ), [Cu 2 (PySc) 2 (OAc) 2 ] ·CH 3 OH ( 4 ), [Cu 2 (PySc) 2 Br 2 ] ·H 2 O ( 5 ), [Cu(PySc)(NCS)] ...
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies
(2023)
The synthesized (2)-(6) complexes and (2 )-(6 ) hypothetical complexes formed by attached boranic acid esters were optimized at the DFT-B3LYP/GEN level. The structural and spectroscopic properties (IR, 1H NMR , 13C NMR ...
Determination of oxidative stability of different vegetable oils by means of middle infrared spectroscopy and DFT calculations
(Elsevier, 2023)
Oxidative stability is one of the most important quality parameters of vegetable oils. This study aims to determine
oxidative stability of five different vegetable oils by means of infrared spectroscopy combined with DFT ...
Cyclocondensation of 3,4-diaminobenzophenone with glyoxal: Synthesis, X-ray structure, density functional theory calculation and molecular docking studies
(2023)
7-benzoyl quinoxaline (BQ) was synthesized by the cyclocondensation of 3,4-diaminobenzophenone with
glyoxal. BQ was characterized using elemental analysis (C, H, N), FT-IR, 1H NMR and UV–Visible spectral studies. The ...
Thickness-Dependent Charge Transport in Three Dimensional Ru(II)− Tris(phenanthroline)-Based Molecular Assemblies
(2023)
We describe here the fabrication of large-area molecular
junctions with a configuration of ITO/[Ru(Phen)3]/Al to understand
temperature- and thickness-dependent charge transport phenomena.
Thanks to the electrochemical ...
Prunus mahaleb shell as a sustainable bioresource for carminic acid removal from aqueous solution: Experimental and theoretical studies
(Elsevier, 2023)
This study focused on the performance of Prunus mahaleb shell (MS) agricultural waste, which is used as an alternative biosorbent for carminic acid (CA) removal from aqueous solution. The effects of different parameters ...
Anisotropic Carrier Mobility and Spectral Fingerprints of Two- Dimensional γ‑Phosphorus Carbide with Antisite Defects
(2023)
We apply density functional theory to study carrier mobility in a γ-phosphorus
carbide monolayer. Although previous calculations predicted high and anisotropic mobility in
this material, we show that the mobility can be ...