A combined NMR and DFT study of Narrow Gap Semiconductors: The case of PbTe

In this study we present an alternative approach to separating contributions to the NMR shift originating from the Knight shift and chemical shielding by a combination of experimental solid-state NMR results and ab initio calculations. The chemical and Knight shifts are normally distinguished through detailed studies of the resonance frequency as function of temperature and carrier concentration, followed by extrapolation of the shift to zero carrier concentration. This approach is time-consuming and requires studies of multiple samples. Here, we analyzed $^{207}$Pb and $^{125}$Te NMR spin-lattice relaxation rates and NMR shifts for bulk and nanoscale PbTe. The shifts are compared with calculations of the $^{207}$Pb and $^{125}$Te chemical shift resonances to determine the chemical shift at zero charge carrier concentration. The results are in good agreement with literature values from carrier concentration-dependent studies. The measurements are also compared to literature reports of the $^{207}$Pb and $^{125}$Te Knight shifts of $n$- and $p$-type PbTe semiconductors. The literature data have been converted to the currently accepted shift scale. We also provide possible evidence for the "self-cleaning effect" property of PbTe nanocrystals whereby defects are removed from the core of the particles, while preserving the crystal structure.Comment: 34 pages, 9 figure

CARBOXYLATED-CELLULOSE NANOCRYSTALS PRODUCED FROM LIGNOCELLULOSIC SOURCES AND USED AS BARRIER COATING FOR PET FILMS

The obtainment of Cellulose nanocrystal (CNC) from different cellulosic sources recently gained a great attention due to their physical and mechanical properties. CNC can be extracted from variety of bio-based and renewable sources, such as wood, cotton, bacterial cellulose, tunicate cellulose and softwood cellulose and used as reinforced nanocomposites, functional materials and oxygen-barrier layers. The most important factor affecting the nanocellulose production is the relative proportion of cellulose, hemicellulose, and lignin in the source material. The extraction of CNC from cellulosic materials started with a pre-treatment of biomass involving the complete or partial removal of hemicelluloses, lignin, etc. and isolation of cellulose component. After the separation of matrix materials, controlled hydrolysis of the cellulosic fibers is performed in order to produce colloidal suspensions of cellulose crystals. Using of ammonium persulfate (APS) has recently achieved the obtainment of CNC from different cellulose sources without any pre-treatment. APS, a strong oxidizing agent with high water solubility, is able to produce carboxylated CNC having high crystallinity and active carboxyl groups. The conversion of the carboxylic acid groups to the carboxylate form offers active sites for surface modification and templates for the synthesis of nanoparticles. Incorporation of carboxylated–CNC as a functional layer on different substrates have enhanced the barrier (oxygen permeability), mechanical, optical, and antifog properties of the nanocomposites. The aim of this work was to obtain the CNC from two lignocellulosic sources and to characterize them in terms of morphology, crystallinity, charge density and coating properties in order to use CNC as barrier coating for PET films

Rates and patterns of great ape retrotransposition

Cataloged from PDF version of article.We analyzed 83 fully sequenced great ape genomes for mobile element insertions, predicting a total of 49,452 fixed and polymorphic Alu and long interspersed element 1 (L1) insertions not present in the human reference assembly and assigning each retrotransposition event to a different time point during great ape evolution. We used these homoplasy-free markers to construct a mobile element insertions-based phylogeny of humans and great apes and demonstrate their differential power to discern ape subspecies and populations. Within this context, we find a good correlation between L1 diversity and single-nucleotide polymorphism heterozygosity (r(2) = 0.65) in contrast to Alu repeats, which show little correlation (r(2) = 0.07). We estimate that the "rate" of Alu retrotransposition has differed by a factor of 15-fold in these lineages. Humans, chimpanzees, and bonobos show the highest rates of Alu accumulation-the latter two since divergence 1.5 Mya. The L1 insertion rate, in contrast, has remained relatively constant, with rates differing by less than a factor of three. We conclude that Alu retrotransposition has been the most variable form of genetic variation during recent human-great ape evolution, with increases and decreases occurring over very short periods of evolutionary time

Discovery of large genomic inversions using long range information.

BackgroundAlthough many algorithms are now available that aim to characterize different classes of structural variation, discovery of balanced rearrangements such as inversions remains an open problem. This is mainly due to the fact that breakpoints of such events typically lie within segmental duplications or common repeats, which reduces the mappability of short reads. The algorithms developed within the 1000 Genomes Project to identify inversions are limited to relatively short inversions, and there are currently no available algorithms to discover large inversions using high throughput sequencing technologies.ResultsHere we propose a novel algorithm, VALOR, to discover large inversions using new sequencing methods that provide long range information such as 10X Genomics linked-read sequencing, pooled clone sequencing, or other similar technologies that we commonly refer to as long range sequencing. We demonstrate the utility of VALOR using both pooled clone sequencing and 10X Genomics linked-read sequencing generated from the genome of an individual from the HapMap project (NA12878). We also provide a comprehensive comparison of VALOR against several state-of-the-art structural variation discovery algorithms that use whole genome shotgun sequencing data.ConclusionsIn this paper, we show that VALOR is able to accurately discover all previously identified and experimentally validated large inversions in the same genome with a low false discovery rate. Using VALOR, we also predicted a novel inversion, which we validated using fluorescent in situ hybridization. VALOR is available at https://github.com/BilkentCompGen/VALOR

ANTIGEN RECOGNITION AND THE IMMUNE RESPONSE : STRUCTURAL REQUIREMENTS IN THE SIDE CHAIN OF TYROSINE FOR IMMUNOGENICITY OF L-TYROSINE-AZOBENZENEARSONATE

The low molecular weight compound L-tyrosine-azobenzenearsonate (RAT) induces a cellular immune response in guinea pigs. The contribution of the side chain of tyrosine to the immunogenicity of RAT and the structural requirements at that position for immunogenicity were assessed by synthesizing a series of analogs of RAT containing modifications in the side chain of tyrosine and employing them as immunogens. Removal of either the carboxyl or amino group did not markedly affect immunogenicity, measured by the induction of delayed cutaneous sensitivity, whereas deletion of both completely abolished it. However, a charged group was not required since side chains containing a polar hydroxyl group could substitute for chains bearing an amino or carboxyl group. The size of the side chain exerted a pronounced influence; the charged or polar substituent had to be extended from the phenolic ring by at least two carbon atoms in order to confer immunogenicity

The Role of Percent Volume buried in the Characterization of Copper(I) Complexes for Lighting Purposes

The usefulness of percent volume buried (%Vbur) as a readily quantifiable property is investigated with regard to [Cu(NN)(PP)]+ complexes of interest for lighting purposes. Photoluminescence quantum yields (PLQYs) and single crystal X-ray structures of 100 reported compounds were assembled, %Vbur of the ligand systems were calculated and analyzed for correlations. We found that increased shielding of the central Cu(I) cation relying on shared contributions of both (NN) and (PP) ligand systems led to increased PLQYs. These findings are of relevance for future characterizations of Cu(I)-based complexes and their photophysical behavior in the solid-stat