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Theoretical studies of nanostructures modeled by the binding of Uracil derivatives to functionalized (5, 5) carbon nanotubes
YT Assatse, GW Ejuh, RAY Kamsi, F Tchoffo… - Chemical Physics …, 2019 - Elsevier
Novel nanostructures were modeled by the binding of uracil derivatives to functionalized
carbon nanotubes. The physico-chemical, electronic and nonlinear properties were …
carbon nanotubes. The physico-chemical, electronic and nonlinear properties were …
Theoretical investigation on influence of protic and aprotic solvents effect and structural (Monomer, Dimer), Van-der Waals and Hirshfeld surface analysis for clonidine …
The protic (water, Ethanol) and aprotic (DMSO) solvent effect on clonidine molecule were
investigated by theoretically using DFT/B3LYP method with 6-311 g++ (d, p) as a basis set …
investigated by theoretically using DFT/B3LYP method with 6-311 g++ (d, p) as a basis set …
New Cap-Holed AlP, GaP, and InP Nanotubes
The structural, vibrational, and electronic properties of new inorganic X-phosphide
nanotubes (ch-XPNT), with X= Al, Ga, or In and chirality of (5, 5), are investigated. These …
nanotubes (ch-XPNT), with X= Al, Ga, or In and chirality of (5, 5), are investigated. These …
Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study
In this work, the potential of BN, AlN, and CN nanotubes as the drug delivery systems of
Tegafur (TG) was investigated by the density functional theory (DFT). The do** effect of Si …
Tegafur (TG) was investigated by the density functional theory (DFT). The do** effect of Si …
Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer …
The density functional theory calculations with hybrid B3LYP/6-31G (d, p) basis sets have
been used to examine the structural and electronic properties of boron nitride (BN) …
been used to examine the structural and electronic properties of boron nitride (BN) …
Study to molecular insight into the role of aluminum nitride nanotubes on to deliver of 5-Fluorouracil (5FU) drug in smart drug delivery
SAS Al-Zuhairy, MM Kadhim, MH Shadhar… - Inorganic Chemistry …, 2022 - Elsevier
The adsorption process of 5-Fluorouracil (5FU) drugs on Aluminum nitride nanotubes
surface (AlNNTs) have been evaluated through density functional theory (DFT). The DFT …
surface (AlNNTs) have been evaluated through density functional theory (DFT). The DFT …
[PDF][PDF] Adsorption of vitamin C on a fullerene surface: DFT studies
Density functional theory (DFT) calculations were performed to investigate adsorptions of
vitamin C (Vit) on the surface a fullerene structure (Ful) in gas and water–solvated systems …
vitamin C (Vit) on the surface a fullerene structure (Ful) in gas and water–solvated systems …
[HTML][HTML] Determination of structural properties in the adsorption of drugs on chitosan-hydrogels for type 2 diabetes by means of the PM6 method
NL Delgadillo-Armendariz… - Revista Colombiana …, 2020 - scielo.org.co
Computational chemistry performs the modeling and calculation of physicochemical
properties that allow understanding of the different molecular interactions at the nanometric …
properties that allow understanding of the different molecular interactions at the nanometric …
Technological Characteristics of Ga4 In4 B4 P12 Nanotube for Drugs Carrier
The interaction of drug 5-fluorouracil with (4, 0) single wall Ga 4 In 4 B 4 P 12 nanotube with
H 8 as a carrier have been studied by using quantum mechanics. All of the calculations have …
H 8 as a carrier have been studied by using quantum mechanics. All of the calculations have …
[فهرست منابع][C] The investigation of chemical reactivity, stability and electronic properties of complex molecules
YH Azeez - 2020 - Fen Bilimleri Enstitüsü