Structural and Functional Characterization of Medicinal Plants as Selective Antibodies towards Therapy of COVID-19 Symptoms.

Considering the COVID-19 pandemic, this research aims to investigate some herbs as probable therapies for this disease. (), , (), , , and , including some principal chemical compounds of achillin, alkannin, cuminaldehyde, dillapiole, estragole, and fenchone have been selected. The possible roles of these medicinal plants in COVID-19 treatment have been investigated through quantum sensing methods.

Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO, and NH adsorbing: a DFT study.

Context: Langmuir adsorption of gas molecules of NO, NO, and NH on the graphitic GaN and GaP sheets has been accomplished using density functional theory. The changes of charge density have shown a more important charge transfer for GaN compared to GaP which acts both as the electron donor while gas molecules act as the stronger electron acceptors through adsorption on the graphitic-like GaN surface. The adsorption of NO and NO molecules introduced spin polarization in the PL-GaN sheet, indicating that it can be employed as a magnetic gas sensor for NO and NO sensing.

Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO and NO detection: a molecular modeling framework by DFT perspective.

Context: In this research, CO and NO adsorption on doped nanographene (NG) sheets with transition metals (Fe, Ni, Zn) and (Mn, Co, Cu), respectively, have been applied for scavenging of these toxic gases as the environmental pollutants. The values of changes of atomic charge density have illustrated a more significant charge transfer for Ni-doped C-NG through CO adsorption and a more remarkable charge transfer for Co-doped C-NG through NO adsorption. The data of NMR spectroscopy has depicted several fluctuations around the graph of Zn-doped on the nanographene surface.

Increasing the Performance of {[(1-x-y) LiCoCu] (Al and Mg doped)] O}, xLiMnO, yLiCoO Composites as Cathode Material in Lithium-Ion Battery: Synthesis and Characterization.

Twenty-eight samples of {[(1-x-y) LiCoCu](Al and Mg doped)]O}, xLiMnO, and yLiCoO composites were synthesized using the sol-gel method. Stoichiometric weights of LiNO, Mn(Ac)⋅4HO, Co(Ac)⋅4HO, Al(NO).Ho, Mg(NO)⋅6HO, and Cu(NO).

Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study.

The interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with M06-2X functional and 6-31G basis set. All probable positions of related adsorption for these kind drugs were thought-out to find out which one is energetically suitable.