Density function theory calculations was used to determine the molecular parameters,
electronic and chemical reactivity descriptors, spectroscopy, and non-linear optical …

In this work, three computational methods (Hatree-Fock (HF), Møller–Plesset 2 (MP2), and
Density Functional Theory (DFT)) using a variety of basis sets are used to determine the …

Computational chemistry, molecular docking, and drug design approaches, combined with
the biochemical evaluation of the antitumor activity of selected derivatives of the thiouracil …

In this paper, we evaluate the ability of three methods (HF, DFT, and MP2) using a collection
of basis sets to determine atomic and molecular properties for 2, 1, 3-benzoxadiazole. We …

Physicochemical properties, bioactivity scores, toxicity, chemical reactivity descriptor
(GCRD), polarizability, and UV–vis spectroscopy of 10 common medicines used for the …

Quantitative structure activity relationship (QSAR) methods have been applied in several
scientific studies including chemistry, biology, and toxicology and drug discovery to predict …

In this work, the geometrical and electronic properties of 1, 2, 5-Thiadiazole derivatives, are
investigated at Hartree-Fock (HF), Moller-Plesset (MP2) and Density Functional Theory …