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An investigation into the structural, electronic, and non-linear optical properties in C-N (N=20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages

Soyarslan, K; Ortatepe, B.; Yurduguzel, B.; Güllüoğlu, M. T.; Erdoğdu, Y. (Springer, 2022)

The present study attempts to investigate the structural, electronic, and non-linear optical properties of C-N (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages based on Density Functional Theory (DFT). In the ...

A Comprehensive Study of N-Butyl-1H-Benzimidazole

Kazachenko, Aleksandr S.; Tanış, Emine; Akman, Feride; Medimagh, Mouna; Issaoui, Noureddine; Al-Dossary, Omar; Bousiakou, Leda G.; Kazachenko, Anna S.; Zimonin, Dmitry; Skripnikov, Andrey M. (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 ...

Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD-DFT

Muz, İskender; Kurban, Mustafa (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

Kurban, Mustafa; Muz, İskender (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 ...