We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is taken into account non-perturbatively. Studying the properties of E112 (eka-Hg) is required for chemical identification of its long-lived isotope, (283)112. It is shown that appropriate accounting for spin-orbit effec...

Discrete models are important to reduce the complexity of the protein folding problem. However, a compromise must be made between the model complexity and the accuracy of the model. Previous work by Park and Levitt has shown that the protein backbone can be modeled with good accuracy by four state discrete models. Nonetheless, for ab-initio protein folding, the side chains are important to dete...

The first structure of an ammonia channel from the Amt/MEP/Rh protein superfamily, determined to 1.35 angstrom resolution, shows it to be a channel that spans the membrane 11 times. Two structurally similar halves span the membrane with opposite polarity. Structures with and without ammonia or methyl ammonia show a vestibule that recruits NH4+/NH3, a binding site for NH4+, and a 20 angstrom-lon...

In this paper, we propose a cross-grating structure to enhance the critical dimension sensitivity of one dimensional nanometer scale metal gratings. Making use of the interaction between slight changes in refractive index and localized plasmons, we demonstrate sub-angstrom scale sensitivity in this structure. Compared to unaltered infinite metal gratings and truncated finite gratings, this cros...

Synthesis, structure determination, and magnetic properties are reported for the metastable and crystal-chemically isotypic phases cobalt carbodiimide, CoNCN, and nickel carbodiimide, NiNCN, adopting the hexagonal system and space group P63/mmc (NiAs type) with interatomic distances of Co-N = 2.17 Angstrom and Ni-N = 2.12 Angstrom and an octahedral coordination of the transition-metal ions; the...

Solar radiation plays a pivotal role in the energy balance at Earth's surface, evaporation, snow melting, water requirements of plants, and hydrological control catchments. In this work, performance ERA-Interim (a reanalysis dataset) was examined to estimate solar Ahvaz, BandarAbbas, Kermanshah weather stations representing even spatial distribution over Iran using eight empirical models an art...

Ion channels are protein macromolecules that form biological nanotubes across the membranes of living cells. Given many possible geometrical shapes of an ion channel, we propose a computational scheme of selecting the model that best replicates experimental observations, using adaptive Brownian dynamics simulations together with discrete optimization algorithms. Brownian dynamics simulations em...

The effects of contriving motivating operations (MOs) and script fading on the acquisition of the mand "Where's [object]?" were evaluated in 2 boys with language delays. During each session, trials were alternated in which high-preference items were present (abolishing operation [AO] trials) or missing (establishing operation [EO] trials) from their typical locations. Both participants learned ...

A superconducting undulator is installed in the ANKA (ANgstrom source KArlsruhe) storage ring since March 2005. The beam heat load and pressure on the cold bore have been analysed in the first two years of operation, during which the undulator was operated mainly with open gap. We report here on a larger statistics of beam heat load and pressure data collected in the last years with the undulat...