Electronic Structure of the Complex Hydride NaAlH4

Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of solid state effects in this material. The relaxed hydrogen positions in NaAlH4 are in good agreement with recent experiment. The electronic structure of AlH3 is also ionic. Implications for the binding of complex hydrides are discussed.Comment: 4 pages, 5 figure

Electronic structure and optical properties of lightweight metal hydrides

We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW calculations. All these compounds are large gap insulators with GW single particle band gaps varying from 3.5 eV in AlH3 to 6.5 eV in the MAlH4 compounds. The valence bands are dominated by the hydrogen atoms, whereas the conduction bands have mixed contributions from the hydrogens and the metal cations. The electronic structure of the aluminium compounds is determined mainly by aluminium hydride complexes and their mutual interactions. Despite considerable differences between the band structures and the band gaps of the various compounds, their optical responses are qualitatively similar. In most of the spectra the optical absorption rises sharply above 6 eV and has a strong peak around 8 eV. The quantitative differences in the optical spectra are interpreted in terms of the structure and the electronic structure of the compounds.Comment: 13 pages, 10 figure

Effect of growth hormone replacement therapy in a boy with Dent's disease: a case report

<p>Abstract</p> <p>Introduction</p> <p>Dent's disease is an X-linked recessive proximal tubulopathy characterized by low molecular weight proteinuria, hypercalciuria, nephrocalcinosis, nephrolithiasis and progressive renal failure. To the best of our knowledge, this is only the third report on the use of growth hormone therapy in a child with poor growth associated with Dent's disease.</p> <p>Case presentation</p> <p>We report on a 7-year-old Montenegrin boy with proteinuria, hypercalciuria, nephrocalcinosis, rickets and short stature with unimpaired growth hormone secretion. A molecular genetic analysis showed S244L substitution on the CLCN5 gene. After two years of conventional treatment with hydrochlorothiazide, laboratory tests revealed more prominent proteinuria, mild hypophosphatemia, increased values of alkaline phosphatase and features of rickets. Phosphate salts, calcitriol, potassium citrate and growth hormone were included in the therapy. After three years of therapy, his adjusted parental stature was 1.53 standard deviations higher than at the initiation of growth hormone therapy. His global kidney functions and levels of proteinuria and calciuria remained relatively stable. In spite of the growth hormone therapy, his tubular reabsorption of phosphate deteriorated.</p> <p>Conclusion</p> <p>Treatment with recombinant human growth hormone may have a positive effect on final height in poorly growing children with Dent's disease and hypophosphatemic rickets. However, it is not possible to reach definite conclusions due to the small sample within the literature and the brief duration of the therapy.</p

Raman study of insulating and conductive ZnO: (Al, Mn) thin films

Raman spectroscopy results obtained for undoped and Al- and/or Mn-doped ZnO thin films produced by RF-sputtering are reported. The effect of the doping method (either co-sputtering or ion implantation), the dopant type and its concentration on the Raman-active vibrational modes in these films were studied in detail. The results are discussed with focus on the peak shifts and broadening, and on the doping-induced relaxation of the symmetry selection rules. A particular attention is paid to the 520-530 cm-1 Raman band observed in all Mn containing samples and a simple theoretical model and arguments are presented in support of its relation to the local (gap) phonon mode produced by Mn atoms substituting Zn in the cationic sublattice of the ZnO crystal.Karlsruhe Nano Micro Facility (KNMF), a Helmholtz Research Infrastructure at KI

Robertson Intelligent States

Diagonalization of uncertainty matrix and minimization of Robertson inequality for n observables are considered. It is proved that for even n this relation is minimized in states which are eigenstates of n/2 independent complex linear combinations of the observables. In case of canonical observables this eigenvalue condition is also necessary. Such minimizing states are called Robertson intelligent states (RIS). The group related coherent states (CS) with maximal symmetry (for semisimple Lie groups) are particular case of RIS for the quadratures of Weyl generators. Explicit constructions of RIS are considered for operators of su(1,1), su(2), h_N and sp(N,R) algebras. Unlike the group related CS, RIS can exhibit strong squeezing of group generators. Multimode squared amplitude squeezed states are naturally introduced as sp(N,R) RIS. It is shown that the uncertainty matrices for quadratures of q-deformed boson operators a_{q,j} (q > 0) and of any k power of a_j = a_{1,j} are positive definite and can be diagonalized by symplectic linear transformations. PACS numbers: 03.65.Fd, 42.50.DvComment: 23 pages, LaTex. Minor changes in text and references. Accepted in J. Phys.

Active DNA demethylation of developmental cis-regulatory regions predates vertebrate origins

DNA methylation [5-methylcytosine (5mC)] is a repressive gene-regulatory mark required for vertebrate embryogenesis. Genomic 5mC is tightly regulated through the action of DNA methyltransferases, which deposit 5mC, and ten-eleven translocation (TET) enzymes, which participate in its active removal through the formation of 5-hydroxymethylcytosine (5hmC). TET enzymes are essential for mammalian gastrulation and activation of vertebrate developmental enhancers; however, to date, a clear picture of 5hmC function, abundance, and genomic distribution in nonvertebrate lineages is lacking. By using base-resolution 5mC and 5hmC quantification during sea urchin and lancelet embryogenesis, we shed light on the roles of nonvertebrate 5hmC and TET enzymes. We find that these invertebrate deuterostomes use TET enzymes for targeted demethylation of regulatory regions associated with developmental genes and show that the complement of identified 5hmC-regulated genes is conserved to vertebrates. This work demonstrates that active 5mC removal from regulatory regions is a common feature of deuterostome embryogenesis suggestive of an unexpected deep conservation of a major gene-regulatory module

Large-scale manipulation of promoter DNA methylation reveals context-specific transcriptional responses and stability

BACKGROUND: Cytosine DNA methylation is widely described as a transcriptional repressive mark with the capacity to silence promoters. Epigenome engineering techniques enable direct testing of the effect of induced DNA methylation on endogenous promoters; however, the downstream effects have not yet been comprehensively assessed. RESULTS: Here, we simultaneously induce methylation at thousands of promoters in human cells using an engineered zinc finger-DNMT3A fusion protein, enabling us to test the effect of forced DNA methylation upon transcription, chromatin accessibility, histone modifications, and DNA methylation persistence after the removal of the fusion protein. We find that transcriptional responses to DNA methylation are highly context-specific, including lack of repression, as well as cases of increased gene expression, which appears to be driven by the eviction of methyl-sensitive transcriptional repressors. Furthermore, we find that some regulatory networks can override DNA methylation and that promoter methylation can cause alternative promoter usage. DNA methylation deposited at promoter and distal regulatory regions is rapidly erased after removal of the zinc finger-DNMT3A fusion protein, in a process combining passive and TET-mediated demethylation. Finally, we demonstrate that induced DNA methylation can exist simultaneously on promoter nucleosomes that possess the active histone modification H3K4me3, or DNA bound by the initiated form of RNA polymerase II. CONCLUSIONS: These findings have important implications for epigenome engineering and demonstrate that the response of promoters to DNA methylation is more complex than previously appreciated. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13059-022-02728-5

Influence of surface morphology on erosion of plasma-facing components in H-mode plasmas of ASDEX Upgrade

Net erosion of plasma-facing materials was investigated at the low-field-side (outer) strike-point area of the ASDEX Upgrade (AUG) divertor during H-mode discharges with small and frequent ELMs. To this end, Au and Mo marker samples with different surface morphologies and geometries were exposed to plasmas using the DIMII divertor manipulator. The results were compared to existing erosion and deposition patterns from various Land H-mode experiments, in the latter case the main difference was the size and frequency of the ELMs. We noticed that increasing surface roughness reduces net erosion but less than what is the case in L-mode. On the other hand, net-erosion rates in H-mode are generally 2–5 times higher than the corresponding L-mode values, in addition to which exposure in H-mode conditions results in strong local variations in the poloidal and toroidal erosion/deposition profiles. The latter observation we associate with the large migration length, on the order of several cm, of the eroded material, resulting in strong competition between erosion and re-deposition processes especially at poloidal distances &gt; 50 mm from the strike point. Considerable net erosion was measured throughout the analysed poloidal region unlike in L-mode where the main erosion peak occurs in the vicinity of the strike point. We attribute this qualitative difference to the slow decay lengths of the plasma flux and electron temperature in the applied H-mode scenario. Both erosion and deposition require detailed analyses at the microscopic scale and the deposition patterns may be drastically different for heavy and light impurities. Generally, the rougher the surface the more material will accumulate on locally shadowed regions behind protruding surface features. However, rough surfaces also exhibit more non-uniformities in the quality or even integrity of marker coatings produced on them, thus complicating the analyses of the experimental data. We conclude that local plasma parameters have a huge impact on the PFC erosion rates and, besides incident plasma flux, surface morphology and its temporal evolution have to be taken into account for quantitative estimates of erosion rates and PFC lifetime under reactor-relevant conditions