In this work we report spectroscopic characterization and reactivity study by density
functional theory (DFT) and molecular dynamics (MD) simulations of two quinoline …

The manuscript presents the synthesis and detailed spectral calculations of a new
azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3 …

This manuscript presents the computational and experimental studies of a new thiourea
derivative 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea (CNDCT). Scaled …

Chalcones and their derivatives have been widely studied at research institutions and
industries, in order to verify their biological properties against various diseases. In this work …

The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been
studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the …

Deep eutectic solvent (DES), an environmentally friendly solvent, has drawn the growing
interest of the academic community due to its distinctive physicochemical properties and …

The density functional theory (DFT) method using the functional hybrid (B3LYP) and 6-311G
(d, p) basis set was utilized for the geometry optimization with dispersion correction …

Cocrystals of pyrazinamide with p-toluenesulfonic acid (PZTSA) and ferulic acid (PZFER)
are investigated by density functional calculations to find geometrical parameters …

The coupled experimental and theoretical vibrational investigation of 2-bromo-1, 4-
dichlorobenzene (BDB) molecule has been carried out and they have been duly compared …

Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced
Raman scattering of 4-((3-bromo-5-chloro-2-hydroxybenzylidene) amino) benzoic acid …