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Now showing items 21-30 of 32
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 ...
Use of Fe3O4@MPTMS-Dithizone Magnetic Nanoparticles as Solid Phase Sorbent for Sensitive Analysis of Sibutramine Molecules in Herbal Slimming Products
(Haziran 20)
Background: A new enrichment and sensitive determination method, which includes HPLCDAD
analysis after Magnetic Solid Phase Extraction (MSPE), has been developed for trace analysis of
Sibutramine molecules in herbal ...
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 ...
Use of newly synthetized magnetic Fe3O4 nanoparticles modified with hexadecyl trimethyl ammonium bromide for the sensitive analysis of antidepressant drugs, duloxetine and vilazodone in wastewater and urine samples
(17 Haziran)
A new enrichment and determination method involving HPLC-DAD analysis following magnetic solid-phase extraction (MSPE) was developed to detect trace amounts of two antidepressant drugs, namely, duloxetine (DUL) and vilazodone ...
Experimental and density functional theoretical analyses on degradation of acid orange 7 via UV irradiation and ultrasound enhanced by fenton process
(2023)
investigated. Within the scope of the study, individual and different integrated applications of Fenton re- action, photooxidation and sonication were examined. The effects of variables such as H 2 O 2 , Fe 2 + , reaction ...
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 ...