Author

J. Markna

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Open access Aug 2026

Computational insights into Alizarin for toy applications using DFT calculations of photophysical properties and spectroscopic safety

Alizarin (1,2-Dihydroxyanthracene-9,10-Dione), a natural anthraquinone dye, was investigated via DFT and TD-DFT at the B3LYP/def2-SVP level for potential toy applications. The optimized structure confirmed that a planar π-conjugated system is essential for dye properties. Electronic structure calculations revealed a HO...

N. H. Vaosya, Rajveersinh Zala, Gaurav Jadav et al. · Discover Chemistry · 1 citation

Open access Sep 2026

A TD-DFT investigation of the electronic optical and structural properties of tetracyanoethylene oxide for organic optoelectronic applications

The optical and electronic properties of Tetracyanoethylene oxide (TCNEO) were studied using DFT and TD-DFT methods to evaluate its potential for optoelectronic applications. Frontier molecular orbitals analyzed at the CAM-B3LYP/def2-TZVP level showed HOMO and LUMO energies of − 4.414 eV and − 1.551 eV, respectively, w...

B. Kataria, D. Katariya, J. Markna · Discover Electronics · 0 citations

Open access Aug 2026

First-principles Electronic and Optical Response of a Tetragonal Co₂MnSi Model

The paper presents a first-principles analysis of the structural relaxation, spin-resolved electronic structure, and frequency-dependent optical response of a tetragonal Co₂MnSi model. Geometry optimisation and spin-polarised electronic calculations were carried out within density functional theory using the PBE genera...

Dipika Patel, Bhargavkumar Patel, Nimish Vasoya et al. · Advances in Research · 0 citations