The reliability of density functional theory ~DFT! for the prediction of equilibrium molecular properties is assessed for several challenging molecules (F2 , O2 , O2, O4 , F4 , and NO3) which tend to artifactually break spatial symmetry in the Hartree–Fock approximation. DFT appears to be among the more robust methods for such cases, but it is not immune to anomalous property predictions. The B...

The prepared magnetic-modified Fe3 O4 nanoparticles (Fe3 O4 -TAN) were used as adsorbent for removal of crystal violet (CV) from water solution. The effects of pH, contact time, dye concentration and temperature on adsorption were determined. The experimental data were analyzed using the Langmuir adsorption model. The data fitted well to the model with maximum adsorption capacities 84.0 mg/gund...

Abstract While completing the commissioning phase to prepare Virgo interferometer for next joint Observation Run (O4), collaboration is also finalizing design of upgrades detector be employed in following (O5). The major upgrade will concern decreasing thermal noise limit, which imply using very large test masses and increased laser beam size. But this not only implemented break between O4 O5 o...

Reactions of reactive oxygen species and more specifically — of hydroxyl radical (•OH) — with nucleosides may lead to the generation of radicals in the base and 2-deoxyribose moieties. In the present study emphasis was put on the possible reaction modes of 2'-deoxyadenosine (dA) radicals, leading to the formation of related 5’,8-cyclonucleosides. It appears that the prerequisite for the formati...

Mixed Mg-Mn ferrites of compositions Mg0.9 Mn0.1 Inx Fe2-x O4 and Mg0.9 Mn0.1 Aly Fe2-y O4 have been synthesized by the citrate precursor technique. The X-ray diffraction patterns of the samples confirmed the formation of single-phase spinel structure. The ferrites have been investigated for their electric and dielectric properties. The dc resistivity and Curie temperature were found to be incr...

The synthetic disaccharide 3-O-alpha-tyvelopyranosyl-alpha-D-mannopyranoside, identical to the O antigen 9 determinant in Salmonella, covalently linked to bovine serum albumin and suspended in Freund complete adjuvant, was used as an immunogen in mice. Antibodies in high titer were formed against the O9 determinant as estimated by a bactericidal assay, whereas only low titers of hemagglutinatin...

Inspired by the ferromagnetic coupling in the cubane model CaMn(IV)3O4 of the oxygen-evolving complex of photosystem II, 3d-4f mixed-metal DyMn3O4 clusters were prepared for investigation of the magnetic properties. For comparison, YMn(IV)3O4 and YMn(IV)2Mn(III)O4 clusters were investigated as well and showed ferromagnetic interactions, like the calcium analogue. DyMn(IV)3O4 displays single-mol...

The identification and characterization of defects, on the molecular level, in metal-organic frameworks (MOFs) remain a challenge. With the extensive use of single-crystal X-ray diffraction (SXRD), the missing linker defects in the zirconium-based MOF UiO-66, Zr6 O4 (OH)4 (C8 H4 O4 )6 , have been identified as water molecules coordinated directly to the zirconium centers. Charge balancing is ac...

Small print The syllabus for the course is defined by the Faculty Board Schedules (which are minimal for lecturing and maximal for examining). Please note that, throughout, ring means commutative ring with one. I should very much appreciate being told of any corrections or possible improvements and might even part with a small reward to the first finder of particular errors. This document is wr...