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DFT, DFTB and TD-DFT theoretical investigations of p-conjugated molecules based on thieno[2,3-b] indole for dye-sensitized solar cell applications
(Elsevier, 2022)
In this study, the electrochemical, photovoltaic and absorption properties of the new designed organic sensitizers dyes: Dye-1, Dye-2, Dye-3 and Dye-4 based on Dye-R, of D-pi-A architecture, before and after binding to the ...
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 ...
Rapidly predicting Kohn–Sham total energy using data-centric AI
(Nature Research, 2022)
Predicting material properties by solving the Kohn-Sham (KS) equation, which is the basis of modern computational approaches to electronic structures, has provided significant improvements in materials sciences. Despite ...
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 ...
