Corrosion of metals is an important problem in many industries. This problem can be
reduced by coating the metal surface. With this application, the metal can be isolated from …

In this work, the corrosion prevention behaviors of pyrimidine derivatives (1-12) were
investigated by theoretical quantum chemical calculation. Quantum chemical parameters …

The adsorption mechanism and inhibition performance of two pyrimidine derivatives 6-
methyl-4-phenyl-4, 5-dihydropyrimidine-2-thiol (THPT1) and 4, 6-diphenyl 4, 5 …

In this work, the corrosion prevention behaviors of pyrimidine derivatives (1-12) were
investigated by theoretical quantum chemical calculation. Quantum chemical parameters …

Quantum chemical calculations based on density functional theory method were performed
on two pyrimidine derivatives which may be used as corrosion inhibitors for austenitic …

There is an increased demand for metals and alloys because of their use in household
appliances and industrial machines. However, they react with the environment and are …

The retarding of metal corrosion due to the effect on economic and safety matters is a
challenging research area. The theoretical study could be helpful to understand the …

The inhibitive effect of some substituted uracils, dithiouracil (DTUr), thiouracil (TUr), uracil
(Ur) and dihydrouracil (DHUr) against the corrosion of neutral copper surface is studied by …

The DFT approach was used to do quantum chemical calculations of amino acids energy,
geometrical shape, and optoelectronic properties. The investigation of the optoelectronic …

The theoretical study of chlorpropamide, tolazamide and glipizide was carried out by the
Density Functional Theory (DFT) at B3LYP/6-31G (d) level. This study made it possible to …