Density Functional Theory (DFT) calculation at B3LYP level of theory and 6-31G* basis set
was applied on some triazole derivatives of pyrimidine which led to the optimization of their …

Density functional theory (DFT) with B3LYP functional and 6-31G* basis set was performed
on ten triazole derivatives of pyrimidine used as corrosion inhibitors for steel in 1.0 M HCl …

Quantum chemical calculations via B3LYP/6-31G (d, p) level was carried out on pyrazolo [3,
4-d] pyrimidine-thiones derivatives and these were used as corrosion inhibitors. The …

A theoretical study of 1, 3, 4-thiadiazole with nine various derivatives in gaseous and
aqueous phases was investigated by employing the density functional theory (DFT) at 6 …

The inhibition performance of 5-tolyl-2-phenylpyrazolo [1, 5-c] pyrimidine-7 (6H) thione
(Tolyl), 5-tolyl-2-pheenylpyrazolo [1, 5-c] pyrimidine-7 (6H) one (Inon) was investigated as …

The molecular structures of two Pyridazine derivative; 5-phenyl-6-ethyl-pyridazine-3-thione
(PEPT) and 5-phenyl-6-ethylpridazine-3-one (PEPO) were simulated for corrosion inhibition …

Density functional theory (DFT) with two functionals, namely B3LYP and CAM-B3LYP with
the 6-311++ G (d, p) basis set was performed on six 2-amino-5-alkyl-1, 3, 4-thiadiazole …

The inhibition activity of two pyrazole derivatives, namely 1-{[benzyl-(2-cyano-ethyl) amino]
methyl}-5-methyl-1H-pyrazole-3-carboxylic acid methyl ester (P1) and 1-{[benzyl-(2-cyano …

The inhibition potentials of two pyridazine derivatives 5-benzyl-6-methyl pyridazine-3-thione
(BMPT) and 5-benzyl-6-methyl pyridazine-3-one (BMPO) has been elucidated using …

Four novel pyrazine derivatives namely 2-aminopyrazine (AP), 2-amino-5-bromopyrazine
(ABP), 3-amino pyrazine-2-thiol (APT) and 3-amino-6-bromopyrazine-2-thiol (ABPT) are …