Spectroscopic and DFT Studies of Distinct Anilines for Electronic and Optical Properties
CNDO, MINDO, and PCILO were utilised in significant examinations of anilines to report biological activities such as oxidation, polymerization, arylation, alkylation, protonation, and conformation for...
Determining Effects of Ga and As Atom on the Optical Properties of Silicene: DFT Studies
These researches are looking at the effects of Ga and As dopants on the optical characteristics of silicene. Silicene, a silicon analogue of graphene, is...
Studies of Optical and Phonon Properties of Wurtzite Gallium Nitride: First-principle Calculations
Using the plane-wave pseudopotential approach inside density functional theory, we investigated the optical properties of wurtzite (WZ) GaN semiconductor such as refractive index n(), absorption...
A Recent Study on the Synthesis and DFT Collaborated Experimental Characterization of Some Pyrazolone Functionalized Dioxovanadium(V) Schiff Base Complexes
The goal of this paper is to synthesise and characterise dioxovanadium(V) complexes of semicarbazone ONO-donor ligands, LH [where LH = N-(4'-benzoylidene-3'-methyl-1'-phenyl-2'-pyrazolin-5'-one)-semicarbazone (bmphp-semH), N-(4'-butylidene-3'-methyl By oxidising...