The control of luminous radiation has extremely important implications for modern and future
technologies as well as in medicine. In this Review, we detail chemical structures and their …

The principle of operations of the VEDA program written by the author for Potential Energy
Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the …

The main purpose of the present study is to explore details of the structural, electronic,
optical and vibrational properties of ninhydrin. To achieve this aim, the results of extensive …

Electronic structure analysis of the alkaloid from scorpion venom (ASV) was studied at the
B3LYP/6-311++ G (d, p) level of theory. Vibrational analysis, molecular orbital analysis and …

In this work, infrared, Raman and UV spectra of 3, 3′-diaminobenzidine (3, 3-DAB) were
carried out by using density functional theory (DFT)/B3LYP method with 6-311G (d, p) basis …

Adsorption of ozone-depleting chlorofluorocarbons (CFC) over Fe-doped borazine is of
major global environmental concern. The first-principles conceptual density functional theory …

By adapting the slow evaporation techniquethe titled compound 2-Amino-2-thiazoline
(AMTZ) has been synthesized. The structural parameters of the crystal was studied by using …

methyl-4-(2-(piperazin-1-yl) ethyl)-2, 4-dihydro-3H-1, 2, 4-triazol-3-one (I), title compound
was synthesized and characterized by FTIR, NMR (1 H-and 13 C NMR) and Mass …

A new organic hydrazide derivative crystal, 2-(4-chlorophenoxy)-N′-[(1E)-1-(4-
methylphenyl) ethylidene] acetohydrazide (4CP4MPEA) has been successfully synthesized …

An investigation of the electrostatic interactions between histidine and silver have been
analyzed using density functional theory (DFT). Variations in the structural parameters were …