The molecular structure optimization and harmonic vibrational frequencies of
nanocrystalline metal-free phthalocyanine were investigated using the density functional …

The geometric structure, electronic and optical properties of N-doped TiO2 (TiO2-xNx) were
studied within the framework of density functional theory. The effective electron-electron …

This work focuses on new materials based on the addition of zinc as specifically metal
centers for the capture of NO 2 gas with DFT calculations. This study aims at the synthesis …

Structural and vibrational spectroscopic studies were performed on indigo carmine (IC)
isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 …

In the present work, a combined experimental and computational study for the optimized
molecular structural parameters, FT-IR spectra, thermo-chemical parameters, total dipole …

This work introduces novel selective and sensitive optical sensor based on a nano sized
triazine based Schiff base (H 2 L) immbolized on a transparent glass substrate through the …

Raman and IR spectra were recorded of the As-loaded Mn3O4 magnetic composites
obtained from the adsorption studies performed with As (III). XANES results for the …

We have systematically calculated various physical characteristics such as optimized
molecular structural parameters, vibrational frequencies, HOMO-LUMO energy gap, total …

A combined experimental and theoretical study on molecular structure and vibrational
frequencies of thioindigo was reported. The FT-IR spectrum of thioindigo is recorded in the …

Nano titanium dioxide TiO 2 was synthesized using hydrolysis method then subjected to
several characterizations. XRD revealed that the as-prepared sample is pure anatase phase …