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Now showing items 11-20 of 23
Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA
(Elsevier, 2022)
An efficient five steps, the protection-deprotection synthetic a novel synthetic routes to( ) noruleine ( )-uleine,
are reported starting from tetrahydrocarbazole fused monoalkyl nitrile at C-2 position that is prepared ...
Synthesis, characterization, biological and DFT studies of chargetransfer complexes of antihyperlipidemic drug atorvastatin calcium with Iodine, Chloranil, and DDQ
(Elsevier, 2022)
Extremely coloured charge-transfer complexes (CTCs) of antihyperlipidemic drug, atorvastatin calcium
(ATC) acting as n-electron donor with the electron acceptors, namely, iodine as r-acceptor, 2,3,4,6-tetra
chloro-1,4- ...
DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)
(Elsevier, 2022)
Adsorption of 2,4,6-tribromoaniline (BA), 2,4,6-trifluoroaniline (FA) and 2,4,6-trichloroaniline (CA) onto
the surface of coronene/fullerene/fullerene-like nanocages was investigated by theoretical calculations.
Due to ...
Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption
(Elsevier, 1 May 2022)
We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine the structures
of low-energy isomers of partially fluorinated fullerenes, the number of which is combinatorically huge.
We found that ...
Investigation of linear and nonlinear optical absorption coefficients and refractive index changes of a zigzag quantum well with structure parameters and applied external fields
(Elsevier, 2022)
In this study, we have investigated some linear and nonlinear optical properties of GaAs/GaAlAs zigzag quantum well structures under different electric and magnetic field intensities. We also examined the effect of adjustable ...
The nonlinear optical properties of GaAs/GaAlAs triple quantum well: Role of the electromagnetic fields and structural parameters
(ELSEVIER, 2022)
Being relevant to the field of device applications, multiple semiconductor quantum wells are systems that exhibit remarkable optical and electronic properties. These can be properly tuned by suitably modifying the composition, ...
Effects of hydrostatic pressure and temperature on the nonlinear optical properties of GaAs/ GaAlAs zigzag quantum well
(TAYLOR & FRANCIS LTD, 2022)
We have examined theoretically how the temperature and the hydrostatic pressure affect the total optical absorption coefficients, the total refractive index changes, and the second harmonic generation coefficients for ...
Effect of immigration in a predator-prey system: Stability, bifurcation and chaos
(AIMS Press, 02/06/2022)
In the present manuscript, a discrete-time predator-prey system with prey immigration is
considered. The existence of the possible fixed points of the system and topological classification of
coexistence fixed point are ...
Cyanomethylation of 2,3,4,9-tetrahydro-1H-carbazol-1-one based on using two different reagents: Antioxidant activity and DFT studies
(Elsevier, 2022)
C-2 and C-6 monoalkyl nitrile substituted reactant (1) , which constitute the tricyclic framework of car- bazole derivatives along with the substructure of the Strychnos alkaloids family, have been synthesized by using ...
Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations
(Elsevier, 2022)
The efficient pathway 6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate derivatives have been synthesized. Due to the promising biochemical reactivity, the bioactive agent synthesis in the frame of the thiophene ...