In a theoretical study of a "defect perovskite" structure of stoichiometry AeTiO(2) (AE = alkaline earth metal, Be, Mg, Ca, Sr, and Ba), we find substantial Ti-Ti bonding tuned by the size of the Ae(2+) cation. The bonding is one-dimensional, partially sigma, partially pi. These formal d(2) systems are expected to be nonmagnetic and metallic. A competing (for same Ae) structural alternative, an...

Alkaline or hydroxide exchange membrane water electrolysis (HEMWE) is a promising technology for green hydrogen production using platinum group metal-free catalysts and stainless steel, an advantage of alkaline (AWE), gas-impermeable membrane, parallel to proton (PEMWE). However, the HEMWE requires supporting electrolytes there minimal understanding their role on respective reactions. Without S...

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 novel, physically strong, quaternary-ammonium-functionalised radiation-grafted ETFE alkaline anion-exchange membrane (AAEM) has been developed for application in fuel cells without undesirable addition of MOH into the anode fuel stream, thereby facilitating stable performances and long term operational lifetimes. A promising H2/O2 fuel cell peak power performance of 130 mW cm -2 was obtained ...

in the present study, the interactions of three different lithium species li+, li3+ and ch3li with several different sites of the most stable tautomers of dna nucleo-bases are presented. this investigation is based on the results of thermochemical properties, quantum theory of atoms in molecules (qtaim) and natural bond orbital (nbo) analysis, obtained at b3lyp/6-311++g(d,p) level of theory. th...

Macropolycyclic ligands containing appropriate binding sites and cavities of suitable size and shape, may be designed so as to display molecular recognition in the formation of selective inclusion complexes, cryptates, with metal cations, but also with anions and molecules. Macrobicyclic ligands B form highly stable and selective alkali and alkaline-earth cryptates, displaying a pronounced cryp...

Coordination compounds with mixed ligands were synthesized 2A group (Mg2+, Ca2+, Ba2+, Sr2+) alkaline earth metal cations of coumarilic acid and nicotinamide ligands. Afterward, the structural properties these new molecules investigated by melting point, elemental analysis, infrared spectroscopy, thermal analysis (TGA / DTA) curves, powder X-ray diffraction (P-XRD) spectroscopy. It has been sug...

Manganese (Mn), an essential trace element, is important for plant health. In plants, Mn serves as a cofactor in essential processes such as photosynthesis, lipid biosynthesis and oxidative stress. Mn deficient plants exhibit decreased growth and yield and are more susceptible to pathogens and damage at freezing temperatures. Mn deficiency is most prominent on alkaline soils with approximately ...

background: today a large number of bacterial amylases are available commercially in industry. the goal of the present study was purification and biochemical characterization of an extracellular thermostable alkaline α-amylase from the novel moderately halophilic, bacillus persicus from the aran-bidgol, iran.   methods : purification of enzyme, was carried out by acetone precipitation, ultrafil...