We present a relativistic formulation of the optimized effective potential method (ROEP) and its implementation within the Korringa-Kohn-Rostoker multiple scattering formalism. The scheme is an all-electron approach, treating core and band states formally on the same footing. We use exact exchange (EXX) as an approximation to the exchange correlation functional. Numerical four-component wavefun...

a total of 148 groundwater samples were collected from bore wells from thirumanimuttar sub-basin for two seasons to identify major geochemical process activated to alter groundwater chemistry. the study revealed relationships with the lithology and anthropogenic process. groundwater in the region was dominated by na – ca – mg and cl and hco3 types. the (ca +mg) versus tz+ plot for both seas...

In 0.05 M potassium phosphate buffer (pH 7.0, ZO”), native rabbit muscle aldolase has been found to exhibit a molecular weight (mn N g, pZ) close to 160,000, in agreement with previous findings. Upon exposure to cold alkaline borate buffer (pH 12.5, p = 0.17, 0”), the enzyme spontaneously dissociates into its monomers which subsequently undergo slow hydrolytic degradation. Compensating for elec...

In 0.05 M potassium phosphate buffer (pH 7.0, ZO”), native rabbit muscle aldolase has been found to exhibit a molecular weight (mn N g, pZ) close to 160,000, in agreement with previous findings. Upon exposure to cold alkaline borate buffer (pH 12.5, p = 0.17, 0”), the enzyme spontaneously dissociates into its monomers which subsequently undergo slow hydrolytic degradation. Compensating for elec...

Nanomaterial which has high activity is widely used in the modification of cement-based materials due to its physical filling and chemical bonding. This paper mainly studied the influence of nano-SiO2 on the compressive strength of the alkali-activated materials, using XRD and SEM technology to analyze the mineral composition microstructure of alkali-activated materials, modification effect, et...

We study alkali-metal adsorption on supported graphene by means of density-functional-theory calculations that include dispersion corrections. Graphene supported by the Au/Ni(111) surface is an important system for fundamental studies because this surface allows one to support graphene, preserving the electronic properties of freestanding graphene. We investigate the binding energetics as well ...

The complexation of Alkali metal cations by the water-soluble p-sulfonic acid calix(4)arenewas thermodynamically characterized using spectrophotometeric data which are consistentwith the formation of a 1:1 complex resulting from electrostatic interactions between thesulfonato groups and alkali metal cations. In this study, we determined the formationconstants (log K) of the complexes and have c...