The magnetic and electronic behaviors of metal atoms adsorbed MoSi 2 N 4 monolayer
have been systematically researched by density functional theory. The results reveal that the …

The electronic, magnetic, and optical absorption properties of partial metal adsorbed WS 2
systems were calculated by using the first-principles approach. The optimal adsorption sites …

The optical, magnetism and electronic characteristics of 16 types of transition metals
adsorbed puckered arsenene (TM-arsenene) were investigated by the first principles …

In this article, the optical, magnetic, and electronic of pristine and transition metals (TM)
adsorbed Pd 2 Se 3 were systematically researched by density functional theory. The results …

The configurations of nine different non-metals doped silicon carbide (NM-SiC) were
structured by using the density functional theory (DFT). The magnetic, electronic, and optical …

The aim of this work is to evaluate the adsorption of Tenofovir using activated carbon (ACc)
produced from local maize cobs by the thermochemical activation method with phosphoric …

The electronic, magnetism, and optical absorption behaviors of transition metals adsorbed g-
GaN systems were investigated by employing density functional theory based on first …

Density functional theory calculations are carried out to investigate the adsorption behaviors
of CO2, NO, CO, and NH3 on 12 fullerene-like X12Y12 (B12N12, Al12N12, Ga12N12 …

Background Cellulose polymers with multidentate chelating functionalities that have high
efficiency for toxic metal ions present in water were designed, synthesized, and analyzed …

This study focused on the theoretical viability of Ng n@ C 24 N 24 (Ng= Ne, Ar, Kr, Xe, and
Rn; n= 1, 2) complexes using density functional theory at the computational level of ωB97X …