Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a highly transmissible
and pathogenic coronavirus that has caused a 'coronavirus disease 2019'(COVID-19) …

Photodynamic therapy (PDT), as an advanced, alternative, and promising treatment, can
inhibit dental pathogens. PDT employs the activation of photosensitizers via the light of a …

Theoretical calculations based on the Density Functional Theory (DFT) have been
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …

Abstract The DFT-D3 and TD-DFT calculations at B3lyp/6-311+ g (d) level of the theory have
been employed to study the impact of TM (TM= Mn, Fe) doping as well as the adsorption of …

Herein, a high-performance ethanol functional nanosensor based on Cr-doped In 2 O 3
nanofibers was produced via a one-step electrospinning method followed by annealing at …

Abstract DFT and TD-DFT calculations are employed to examine the adsorption of halogen
atoms (F, Cl, and Br) and molecules (F 2, Cl 2, and Br 2) on cobalt-doped porphyrin (CoP) …

A facile synthesis and characterization of square disks‐based crossed architectures of SnO
2 are reported in this paper. The prepared crossed architectures of SnO 2 were analyzed by …

Oxygen reduction and evolution reactions (ORR/OER) have attracted tremendous attention
as the means to provide sustainable energy solutions. Bifunctionality for ORR and OER is …

The density functional theory (DFT) at B3LYP/6− 31 g (d) level of calculations is utilized to
examine the effect of doping and co-doping as well as CH 2 O adsorption on the structural …

The electronic, magnetic, and optical characteristics of hexaazabipyH2 molecule (HA) and
the 3d transition metal complexes for hexaazabipyH2 (TMHA) are investigated utilizing DFT …