The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

Sulfaguanidine is an antibiotic drug. The FT-IR, UV–Vis, 1 H NMR, 13 C NMR spectra were
recorded and analyzed. Optimized geometry and vibrational modes were theoretically …

Macrocycles that assemble into nanotubes exhibit emergent properties stemming from their
low dimensionality, structural regularity, and distinct interior environments. We report a …

Here, we report a simple 'in situ'co-precipitation reduction synthesis method for the
preparation of nanocatalysts composed of Ag, Ni nanoparticles, and reduced graphene …

Cu (II)-catalyzed [4+ 2]-cycloadditions occur between Cu–benzopyryliums and substituted
isoxazoles with the regioselectivity on the C (3, 4)-carbons of isoxazoles. We postulate that a …

As an inhibitor for copper (Cu), Octyl hydroxamic acid (OHA) has been extensively studied
through a combination of density functional theory (DFT) and experiments. Our findings …

The molecular structure, vibrational frequencies of the fundamental modes and electronic
transitions of the ionic liquid pyridinium nitrate ([H–Pyr]+[NO 3]−) have been determined by …

The surface interactions in [H–Pyr]+[HSO 4]–/γ-Al 2 O 3 system (prepared by wetness
impregnation method) are investigated theoretically and experimentally. For that purpose …

The Simons process is widely used in the production of fluorinated organic molecules. It is
believed to proceed through the electrochemical fluorination of a Ni anode using hydrogen …

The reactivity of hydroxyquinoline derivatives (native molecules (Hq) and modified species
(HqX, X= Br, SO3H, or SO3–)) is investigated either (i) with aluminum cations for the …