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Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects
(Elsevier B.V., 2022)
In the current study, the toxic material Poly-hexamethylene biguanide hydrochloride (PHMB) has been characterized by UV–Visible and infrared spectroscopy in different solvent environments. The nature of the molecular ...
Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube
(Elsevier B.V., 2020)
Density functional theory (DFT) is used to examine the formation possibility of a stable interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum (Al), and gallium (Ga)-doped carbon ...
Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets
(Elsevier Ltd, 2020)
We demonstrate a possible structural transition from graphdiyne (GDY) to boron nitride (BN)-diyne (C90-18n(BN)9nH18; n = 0-5) sheets using the density functional theory (DFT). The aim of this study is to investigate the ...
The electronic structure, transport and structural properties of nitrogen-decorated graphdiyne nanomaterials
(Elsevier Science Sa, 2020)
We focus on a theoretical investigation using the DFT and LC-SCC-DFTB for investigating the structural, optical and reactivity properties and electronic structure of pristine graphdiyne (GDY) and nitrogen (N)-doped hexagonal ...
First Report of the Synthesis, Characterization, DFT Calculations of the New Oxoethyl Methacrylate and o-Acetamide and Evaluation of Antimicrobial, Antibiofilm and Antioxidant Effect
(Taylor and Francis Ltd., 2022)
In this study, 2-chloro-N-(2-methoxyphenyl)acetamide (o-acetamide) and 2-(2-methoxyphenylamino)-2-oxoethyl methacrylate (2MPAEMA), which is unreported in the literature were synthesized and characterized. Characterization ...
Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD-DFT
(John Wiley and Sons Inc, 2022)
We have investigated the adsorption of CH4 and CO2 gases on zinc oxide nanoclusters (ZnO NCs) using density functional theory (DFT). It was found that the CH4 tends to be physically adsorbed on the surface of all the ZnO ...
Size‑dependent adsorption performance of ZnO nanoclusters for drug delivery applications
(Springer /Plenum Publishers, 2022)
We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is ...
A study of silicon and germanium-based molecules in terms of solar cell devices performance
(Scıentıfıc Technıcal Research Councıl Turkey-Tubıtak, 2022)
Photovoltaic energy sources are increasingly in demand due to the cost of petroleum fuels and concerns about carbon emissions. For this reason, it is important to determine the photovoltaic properties of the compounds that ...
A Comprehensive Study of N-Butyl-1H-Benzimidazole
(MDPI, 2022)
Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we ...
A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene
(Elsevier B.V., 2022)
We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN-doped C60 (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned ...
