Heavy metals pose a significant threat to ecosystems and human health because of their
toxic properties and their ability to bioaccumulate in living organisms. Traditional removal …

Confinement is a very common phenomenon in chemistry, for example, when molecules are
located inside cavities. In these conditions, the electronic structure of atoms and molecules …

A new pyridinium-carboxylate salt (1) has been synthesized and characterized by elemental
analysis, spectroscopy, electrical studies, and single-crystal X-ray diffraction. X-ray structure …

The interaction energies of nine XH··· π (X= C, N, and O) benzene-containing van der Waals
complexes were analyzed, at the atomic and fragment levels, using QTAIM multipolar …

Cyclodextrins are highly functional compounds with a hydrophobic cavity capable of forming
supramolecular inclusion complexes with various classes of molecules including …

The study presents a thorough and detailed analysis of bicalutamide's structural and
conformational properties. Quantum chemical calculations were employed to explore the …

Many drug delivery systems end up in the lysosome because they are built from covalent or
kinetically inert supramolecular bonds. To reach other organelles, nanoparticles hence need …

Hydraulic fracturing of unconventional reservoirs has seen a boom in the last century, as a
means to fulfill the growing energy demand in the world. The fracturing fluid used in the …

We present an exhaustive exploration of the driving forces dominating the interaction
between gold atoms in the trans-(AuX) 2, where X is a halogen ligand. This work provides …

The versatility of the XT-X3 compounds (where T= C, Si, and Ge, and X= F, Cl, and Br) to
participate in tetrel-and halogen-bonding interactions was settled out, at the MP2/aug-cc …