Abstract We have systematically explored the crystal structures of alkaline-earth metal sulfides under pressure by using a swarm-intelligence structural prediction method. At low pressures we successfully reproduced their known and phase transition sequences. Under high pressure, MgS is predicted to transform from B28 β -NbP-type structure at 262 GPa. CaS SrS present same sequence, B2 structure...

Carbonate and bicarbonate are the common anions found in significant concentrations in many natural waters, and are exceptionally strong complexation agents for actinide ions. Seepage, flooding and mining waters from the uranium mining area in the south-east of Germany (Saxony and Thuringia) contain relatively high amounts of magnesium, calcium, carbonate and sulphate ions. In these waters the ...

We propose and analyze a novel approach to quantum information processing, in which multiple qubits can be encoded and manipulated using electronic and nuclear degrees of freedom associated with individual alkaline-earth-metal atoms trapped in an optical lattice. Specifically, we describe how the qubits within each register can be individually manipulated and measured with subwavelength optical...

Recent interest in the application of density functional theory prompted us to test various functionals for the van der Waals interactions in the rare-gas dimers, the alkaline-earth metal dimers, zinc dimer, and zinc-rare-gas dimers. In the present study, we report such tests for 18 DFT functionals, including both some very recent functionals and some well-established older ones. We draw the fo...

The interactions of phenazino-crown ether ligands with alkali, alkaline earth and selected toxic species were investigated using density functional theory modelling by employing B3PW91/6-311G ++ (d, p) level of theory. The complex stability was analysed in terms of binding energies, perturbation energies, position of highest molecular orbital and energy gap values. In general, the complexes for...

A group of highly efficient Zn(II)-dependent RNA-cleaving deoxyribozymes has been obtained through in vitro selection. They share a common motif with the '8-17' deoxyribozyme isolated under different conditions, including different design of the random pool and metal ion cofactor. We found that this commonly selected motif can efficiently cleave both RNA and DNA/RNA chimeric substrates. It can ...

The main disadvantage of biodiesel is its high price. The price of biodiesel depends on various factors such as the price of oil, methanol, catalyst, and labor. Among dif-ferent economic factors, oil accounts for the largest share of input costs of biodiesel production. In this study, first, suitable heterogeneous catalysts were identified for biodiesel production. Several studies were carried ...

The existence of a series of triatomic molecules with the general formula MNM', where M is an alkaline metal (K, Rb, Cs), and M' is an alkaline earth metal (Ca, Sr, Ba), has been predicted by quantum chemical methods. Among these, the CsNBa molecule shows a feature not found before, the presence of a multiple bond between barium and nitrogen. As a consequence of this novel bonding situation, th...

We present a systematic study of the complexation of the new pseudopeptidic ligand isophthaloylbisglycine (H(2)IBG) with divalent metal ions of varying ionic radius. This work represents the initial employment of H(2)IBG in the coordination chemistry of alkaline earth, 3d transition, Zn(II) and Cd(II) metal elements. Infrared, NMR, thermal, magnetic, adsorption and theoretical studies of these ...