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Effects of external electric and magnetic field on the nonlinear optical rectification, second, and third-harmonic generations in GaAs/AlGaAs asymmetric triple quantum well
(Springer, 31 Temmuz )
In this paper, we theoretically investigate the nonlinear optical rectification (NOR), second-harmonic generation (SHG), and third-harmonic generation (THG) coefficients of an AlGaAs/GaAs asymmetric triple quantum well ...
On the qualitative study of a discrete fractional order prey–predator model with the effects of harvesting on predator population
(25 August )
This research investigates the discrete prey–predator model by including harvesting on the predator population, in the sense of Caputo fractional derivative. We define the topological categories of the model fixed points. ...
Theoretical analysis of OLED performances of some aromatic nitrogen-containing ligands
(Turkish Journal of Chemistry, 25.08.2023)
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 ...
Metal cations toxicity: An inorganic interpretation
(Published by Elsevier B.V., 2023-01)
Chemical hardness is one of the useful parameters giving information about the toxic nature of the structures. In
the present work, absolute chemical hardness imparted to the science by Pearson, the hydration enthalpies, ...
Antimicrobial activities of bis-(N-alkylbenzimidazole)-cobalt(II) and zinc (II) complexes
(2023)
Eight benzimidazole precursors (L), namely 1-allyl-benzimidazole, 1-methallyl-benzimidazole, 1-isopropyl-benzimidazole,
1-(3-methyloxetan-3-yl)methyl-benzimidazole, 1-allyl-5,6-dimethyl-benzimidazole, 1-methallyl-5,6-
...
A novel series of tetrahydrothieno[2,3-c]pyridin-2-yl derivatives: fluorescence spectroscopy and BSA binding, ADMET properties, molecular docking, and DFT studies
(RSC Publishing, 2023)
In this study, a series of substituted tetrahydrothieno[2,3-c]pyridin-2-yl (THTP) derivatives, i.e., C1–C3 and N1–N3, was synthesized in one step using 2-amino-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine- ...
Copper(II) chelates derived from an N,N,O-tridentate 2-pyridinecarboxaldehyde-N4-phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and NBO analysis
(Elsevier, 2023)
Seven novel Cu(II) complexes [Cu(HPySc)Cl2] (1), [Cu2(PySc)2(NO3)2]·H2O (2), [Cu(HPySc)(SO4)]·½H2O (3), [Cu2(PySc)2(OAc)2]·CH3OH (4), [Cu2(PySc)2Br2]·H2O (5), [Cu(PySc)(NCS)]·2H2O (6) and [Cu2(PySc)2(N3)2] (7) with ...
Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives
(Elsevier, 2023)
Poor pharmacokinetic and safety profiles create significant hurdles in the drug development process. This work focuses on a detailed understanding of drug discovery interplay among physicochemical, pharmacokinetic, toxicity ...
Substituted naphthoxy-phthalonitrile derivatives: Synthesis, substituent effects, DFT, TD-DFT Calculations, antimicrobial properties and DNA interaction studies
(Elsevier, 2023)
Herein, substituted-naphthol derivatives 4a–e were synthesized in two steps, namely the Diels Alder cycloaddition and Cu-catalyzed aromatization reactions, respectively. Then, pththalonitrile derivatives 7–12 have been ...
Efficient synthesis of chromeno[2,3-b]pyridine derivatives using Zn (OTf)2 as a catalyst: DFT computations, molecular docking and ADME Studies
(Elsevier, 2023)
An efficient method was developed for the synthesis of chromeno[2,3-b]pyridine derivatives by using Zn(OTf)2 (Zinc trifluoromethanesulfonate) via one-pot [3 + 3] cascade annulation methods using 2-amino-4H-chromen-4-one ...