We report on ab initio density functional theory (DFT) calculations of structural properties of large elementary transition metal clusters with up to 561 atoms, corresponding to a diameter of about 2.5 nm, which is a relevant size for practical applications. The calculations were carried out on an IBM Blue Gene/L supercomputer, showing that reasonable scaling up to 1024 processors and beyond ca...

A laser vaporisation source and a time-of-flight mass spectrometer are used for the production and detection of TiArn Ž . clusters. Parallel, density functional theory DFT calculations assist in extracting the structures of the first members of the series. The mass spectrum is dominated by one intense line of TiAr , for which the DFT calculations predict a regular 6 octahedron. q 1999 Elsevier ...

one of the methods to enhance bio-accessibility of drugs like acridone and its oxime is toform inclusion complexes with β-cyclodextrin. the formation of such complexes has beenconfirmed by changes in spectral characteristics and melting point data. the aqueous phasesolubility studies reveal 1:1 stoichiometry between the compound and, β-cyclodextrin. the studyof thermodynamic parameters like δg,...

We present a scale-bridging approach for modeling the integral elastic response of polycrystalline composite that is based on a multi-disciplinary combination of (i) parameter-free first-principles calculations of thermodynamic phase stability and single-crystal elastic stiffness; and (ii) homogenization schemes developed for polycrystalline aggregates and composites. The modeling is used as a ...

We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas (2DEG). However, the carrier density of the 2DEG displays a strong thickness dependence due to the competition between electronic reconstruction and polar dis...

Ubiquilin proteins contain a ubiquitin-like domain (UBL) and ubiquitin-associated domain(s) that interact with the proteasome and ubiquitinated substrates, respectively. Previous work established the link between ubiquilin mutations and neurodegenerative diseases, but the function of ubiquilin proteins remains elusive. Here we used a misfolded huntingtin exon I containing a 103-polyglutamine ex...

inclusion body hepatitis (ibh) has been reported in many countries in the world. the ibh or similar cases characterized by hepatitis and presence of intra-nuclear inclusion bodies in hepatocytes have not been reported in broiler chickens in iran. this is the first report on outbreak of adenovirus-like inclusion body hepatitis in iran. on october 2012, an onset of high acute mortality in a flock...

domperidone is a widely used antiemetic, poorly water soluble drug, erratically absorbed in stomach and possess several dissolution-related problems thus it has poor bioavailability. solubility of a drug plays a very important role in dissolution and hence absorption of drug which ultimately affects its bioavailability. hence, by considering the facts related to drug, attempts have been made to...

Mg/Ti order/disorder and the lattice dynamics of orthorhombic pseudobrookite-type MgTi2O5 have been studied by experiment and modeling. A mechanochemical activation by high speed ball milling allowed us to synthesize pure MgTi2O5 from MgO and TiO2 anatase at a comparatively low temperature of 1173K. The Mg/Ti order of MgTi2O5 was characterized by X-ray diffraction and Raman spectroscopy. Densit...

The existence of monotone solutions for a second-order functional differential inclusion is obtained in the case when the multifunction that define the inclusion is upper semicontinuous compact valued and contained in the Fréchet subdifferential of a φ-convex function of order two.