Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials,
it was important to investigate quantum chemical studies such as Density functional theory …

With the intention of utilizing computational methods to amplify the photovoltaic ability of
organic solar cells, DFT (density functional theory) and TD-DFT (time-dependent density …

Abstract Isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6-diphenyl-1, 2, 5, 6-tetrahydropyridine-3-
carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) …

Abstract A novel Schiff base [4-(morpholin-4-yl) benzylidenyl] thiosemicarbazide (MBT) was
created by reaction condensation. The molecules of the products were verified by IR …

Quantum chemical simulations have been utilised to foresee the corrosion inhibitive
possibilities of new compounds and investigate their metal's surface activity methods. The …

The electronic, magnetic, and optical characteristics of hexaazabipyH2 molecule (HA) and
the 3d transition metal complexes for hexaazabipyH2 (TMHA) are investigated utilizing DFT …

Cancer is a major health concern globally. Orthodox and traditional medicine have actively
been explored to manage this disease. Also, corrosion is a natural catastrophe that weakens …

Corrosion is a serious concern for the oil and construction industries. Controlling corrosion,
therefore, remains essential in a bid to reduce costs and save lives. The anti-corrosion …

Inflammations generate uneasiness. This study adopts quantum mechanical and molecular
docking approach to model and explore twenty derivatives of ibuprofen as potential non …

Organic pi-conjugated oligomers and polymers are used as active materials in electronic
devices such as organic field effect transistors (OFETs)[1, 2], organic thin film transistor …