The reaction of water molecules with alane (AlH3) or magnesium hydride (MgH2) ultimately
produces metal oxide clusters with surrounding hydrogen atoms. This quantum chemical …

The electronic structure, spectroscopic (IR, Raman, NMR) and NLOs properties of Rubescin
D have been evaluated. Good agreement with experimental results were found for 3 J HH …

The quantum chemical methods were used to study the global and local reactivity, the
energy and free energy of solvation, the partition coefficient and the solubility of Rubescin D …

Magnesium is an understudied chemical element that is quite useful in materials science
and may be an essential astrochemical building block for grain formation in proto-planetary …

We conducted a systematic investigation using state-of-the-art techniques on the electronic
and optical properties of two crystals of alkaline earth metal fluorides, namely rutile MgF 2 …

We report a systematic investigation on the electronic and optical properties of the smallest
stable clusters of alkaline-earth metal fluorides, namely, MgF2, CaF2, SrF2, and BaF2. For …

The ground state structure and stability of linear calcium chains Ca n X 2, XCa n Y (X, Y= H,
Li, Na, K; n= 1–8), Ca 8 Y 2, and Ca 8 XY (X= H, K; Y= F, Cl, Br) have been calculated at the …

Nanostructures have become key building components in several disciplines, including
materials science, physics, chemistry, and nanotechnology. Understanding these …

In this literature, we have investigated the heavy metal (Pd, Pt, Ru, and Os) interaction with
natural DNA nucleobase adenine in vacuum and solvent phase employing density …

The purpose of this article was to investigate the effect of the cellulose content on the
synthesis of cellulose/SrF 2 nanocomposites, which were successfully synthesized by the …