In this work, the thymoquinone (TQ)/hydroxypropyl-β-cyclodextrin (HPβ-CD) inclusion
complex has been investigated employing quantum mechanical calculations in gas phase …

In this study, zinc oxide-quercetin (ZnO-quercetin) nanocomposite was constructed as smart
nano-drug delivery system. The amount of quercetin loaded onto the ZnO nanoparticle was …

In this work, the interaction between Flutamide (FLU) anticancer drug with nucleobases such
as cytosine, thymine, uracil, and adenine was studied by density functional theory (DFT) …

In the current study, a covalent triazine framework (CTF-0) was evaluated as an
electrochemical sensor against industrial pollutants ie, O3, NO, SO2, SO3, and CO2. The …

Density functional theory (DFT) calculations at the B97-D3/6-31G (d) level are performed to
investigate the inclusion complex of l-Glutamine/β–Cyclodextrin. The results indicate, the …

Abstract The novel complex,(2-amino-5-picolinium) tetrachlorocobaltate (II),(2A5PCoCl 4)
have been synthesized and crystallized to the monoclinic system with space group P2 1/c …

Fascinating properties of ionic liquids such as their higher ionic conductivity, lower vapor
pressure, high thermal and electrochemical stability, make them promising candidates as …

This study aims to cast light on the nature of interactions and cooperativity that exists in
linear dimethyl sulfoxide (DMSO) clusters using dispersion corrected density functional …

A novel cocrystal is designed based on the Csingle bondH… O, Osingle bondH… O
hydrogen bonding interactions and characterized using single crystal X-ray diffraction …

Two octahedral hexaaqua complexes, namely hexa-aqua-cobalt (II) dinitrate bis (
hexamethylenetetramine) tetrahydrate and hexa-aqua-mangnesium (II) dinitrate bis …