To include electron-electron correlation effects in the nanosystem we are proposing a combined density-functional-theorydynamical-mean-field-theory (DFT + DMFT) approach, which we have recently shown to be suitable for including correlation effects in small (2-5 atoms) Fe and FePt clusters [1]. This method has several advantages as compared to the widely used DFT + U approach, the most importan...

Realistic molecular models of one and two-centre catalytic active sites originating from the cleavage of a precursor material known to give rise to an active double metal cyanide catalyst are described. Via periodic density functional calculations the structure of the proposed catalytic sites are shown to be dependent on electrostatic and structural relaxation processes occurring at the surface...

We report the application of palladium nanoparticles and thin films for hydrogen sensor. Electrochemically grown palladium particles with spherical shapes deposited on Si substrate and sputter deposited Pd thin films were used to detect hydrogen at room temperature. Grain size dependence of H(2) sensing behavior has been discussed for both types of Pd films. The electrochemically grown Pd nanop...

Metals, such as copper and silver, can be extremely toxic to bacteria at exceptionally low concentrations. Because of this biocidal activity, metals have been widely used as antimicrobial agents in a multitude of applications related with agriculture, healthcare, and the industry in general. Unlike other antimicrobial agents, metals are stable under conditions currently found in the industry al...

A novel, partial life-cycle bioassay using Chironomus tentans in artificial streams was developed for evaluating the effects of metal mine effluent. The utility of this bioassay was compared to an existing beaker life-cycle bioassay under laboratory conditions. Chironomus tentans larvae were exposed to 45% (v/v) treated metal mine effluent from day 11 through hatching of the second generation. ...