Density functional theory (DFT) method has many applications in relation to biological as
well as NLO behaviour. It emerged as the most economically viable method for studying …

Abstract Imidazo [1, 2-a] pyridine-8-carboxylic acid, an aromatic molecule, was examined in
the current investigation applying the DFT approach exercising 6–311++ G (d, p) as a …

Abstract Theoretical studies of 6-Bromo-7-methylimidazo [1, 2-a] pyridine employing density
functional theory has been accomplished in this present work. The caption compound's …

The agrochemical and pharmaceutical sectors have relied heavily on heterocyclic aromatic
compounds. This work comprises the synthesis and investigation of a hydrazine derivative …

Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile (DMABAM) is
investigated structurally, spectroscopically, reactivity-wise and as having in silico …

The spectroscopic characteristics, molecular structure, and biological characteristics of the
Isobavachalcone (IBC) structure have been studied using computational techniques utilizing …

Abstract An organic chemical compound, 4′-(bromomethyl)-[1, 1′-biphenyl]-2-carbonitrile,
was synthesized and characterized experimentally and computationally. The geometry of …

Significant efforts are continuously exerted by the scientific community to explore new
strategies to design materials with high nonlinear optical responses. An effective approach …

The most economical method for analyzing molecular structure is density functional theory
(DFT), which has several applications in the study of vibrational spectrum biological …

The ground state geometries of oxazole compounds, ie, 3, 5-Bis-(4-chloro-phenyl)-7a-
methyl-dihydro-oxazolo [3, 4-c] oxazole (Compound1) and 3, 5-Bis-(4-methoxy-phenyl)-7a …