The corrosion inhibitor activities of 10 molecules (Benzene (C1), Phenol (C2), Toluene (C3),
Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7) …

Vitamin C is an important human micronutrient. It has many vital biological functions in
human health. In this research paper, the molecule of vitamin C was optimized and energy …

The photocatalytic degradation of the emerging contaminant paracetamol in aqueous
solution has been studied under 1 SUN (~ 1000 W m− 2) in the presence of four commercial …

Chloroquine (CQ) and Hydroxychloroquine (HCQ) have a low safety margin and its toxic
effects are closely related to the ingested dose. Both drugs were tested for reactivity under …

Abstract Hartree-Fock (HF) and Density Functional Theory (DFT) play an important role in
computational quantum theory especially in physical chemistry. Melatonin is a hormone …

Gaussian software programs 09 was utilized to find the reactivity of salbutamol (SAL) and
propranolol (PRO). Density Functional Theory (DFT) and Hartree-Fock (HF) were used to …

(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazol-3-yl) thio)-
ethan-1-one was successfully synthesized in this work by condensation of 4-phenyl-5 …

Phenylalanine (Phe) is one of the amino acids that cannot be produced in the body and
must be ingested through diet. Tyrosine (Tyr) is also a non-essential amino acid and can be …

The corrosion inhibitor behaviors of the molecules 1H-Pyrrole, Furan, and Thiophene were
examined using the computational quantum method. The density functional theory (DFT) …

This study comprehensively analyzes molecular properties for neutral and protonated forms
of adenine, caffeine, guanine, paraxanthine, theobromine, and theophylline. It highlights …