Coulomb parameters and photoemission for the molecular metal TTF-TCNQ

We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular screening in the crystal, we find significant longer-range Coulomb interactions along the molecular stacks, as well as inter-stack coupling. We show that the long-range Coulomb term of the extended Hubbard model leads to a broadening of the spectral density, likely resolving the problems with the interpretation of photoemission experiments using a simple Hubbard model only.Comment: 4 pages, 2 figure

Membrane solitons in eight-dimensional hyper-Kaehler backgrounds

We derive the BPS equations satisfied by lump solitons in $(2+1)$-dimensional sigma models with toric 8-dimensional hyper-K\"ahler (${HK}_8$) target spaces and check they preserve 1/2 of the supersymmetry. We show how these solitons are realised in M theory as M2-branes wrapping holomorphic 2-cycles in the \bE^{1,2}\times {HK}_8 background. Using the $\kappa$-symmetry of a probe M2-brane in this background we determine the supersymmetry they preserve, and note that there is a discrepancy in the fraction of supersymmetry preserved by these solitons as viewed from the low energy effective sigma model description of the M2-brane dynamics or the full M theory. Toric ${HK}_8$ manifolds are dual to a Hanany-Witten setup of D3-branes suspended between 5-branes. In this picture the lumps correspond to vortices of the three dimensional ${\mathcal N}=3$ or ${\mathcal N}=4$ theory.Comment: 12+1 pages. LaTex. v2: Typos corrected and references adde

Theory for transport through a single magnetic molecule: Endohedral N@C60

We consider transport through a single N@C60 molecule, weakly coupled to metallic leads. Employing a density-matrix formalism we derive rate equations for the occupation probabilities of many-particle states of the molecule. We calculate the current-voltage characteristics and the differential conductance for N@C60 in a break junction. Our results reveal Coulomb-blockade behavior as well as a fine structure of the Coulomb-blockade peaks due to the exchange coupling of the C60 spin to the spin of the encapsulated nitrogen atom.Comment: 5 pages, 4 figures, v2: version as publishe

Using Fill Terraces to Understand Incision Rates and Evolution of the Colorado River in Eastern Grand Canyon, Arizona

The incision and aggradation of the Colorado River in eastern Grand Canyon through middle to late Quaternary time can be traced in detail using well-exposed fill terraces dated by a combination of optically stimulated luminescence, uranium series, and cosmogenic nuclide dating. This fluvial history provides the best bedrock incision rate for this important landscape and highlights the complications and advantages of fill terrace records for understanding river long-profile evolution and incision. The use of fill terraces, as distinct from strath terraces, for calculating incision rates is complicated by the cyclic alluviation and incision they record. In the example of the Grand Canyon this has led to various rates being reported by different workers and rates that tend to be overestimates in shorter records. We illustrate that a meaningful long-term bedrock incision rate of 140 m/m.y. can be extracted from the Grand Canyon record by linking episodes when the Colorado River is floored on bedrock. Variable incision rates reported in the greater region may be, to some degree, due to inconsistent calculations. Our data also highlight that the Colorado River has been a mixed alluvial-bedrock river through both time and space and has been a bedrock river for less than half of its Pleistocene history. This strong temporal variation, combined with the varying bedrock the river encounters on its path, heightens the challenge of understanding the tectonic, climatic, and drainage integration controls on the form and evolution of the Colorado River’s long profile

Discovering and verifying DNA polymorphisms in a mung bean [V. radiata (L.) R. Wilczek] collection by EcoTILLING and sequencing

<p>Abstract</p> <p>Background</p> <p><it>Vigna radiata</it>, which is classified in the family Fabaceae, is an important economic crop and a dietary staple in many developing countries. The species <it>radiata </it>can be further subdivided into varieties of which the variety <it>sublobata </it>is currently acknowledged as the putative progenitor of <it>radiata</it>. EcoTILLING was employed to identify single nucleotide polymorphisms (SNPs) and small insertions/deletions (INDELS) in a collection of <it>Vigna radiata </it>accessions.</p> <p>Findings</p> <p>A total of 157 DNA polymorphisms in the collection were produced from ten primer sets when using <it>V. radiata </it>var. <it>sublobata </it>as the reference. The majority of polymorphisms detected were found in putative introns. The banding patterns varied from simple to complex as the number of DNA polymorphisms between two pooled samples increased. Numerous SNPs and INDELS ranging from 4–24 and 1–6, respectively, were detected in all fragments when pooling <it>V. radiata </it>var. <it>sublobata </it>with <it>V. radiata </it>var. <it>radiata</it>. On the other hand, when accessions of <it>V. radiata </it>var. <it>radiata </it>were mixed together and digested with CEL I relatively few SNPs and no INDELS were detected.</p> <p>Conclusion</p> <p>EcoTILLING was utilized to identify polymorphisms in a collection of mung bean, which previously showed limited molecular genetic diversity and limited morphological diversity in the flowers and pod descriptors. Overall, EcoTILLING proved to be a powerful genetic analysis tool providing the rapid identification of naturally occurring variation.</p

Describing interruptions, multi-tasking and task-switching in the community pharmacy: A qualitative study in England

Background: There is growing evidence base around interruptions and distractions in the community pharmacy setting. There is also evidence to suggest these practices may be associated with dispensing errors. Up to date, qualitative research on this subject is limited. Objective: To explore interruptions and distractions in the community setting; utilising an ethnographic approach to be able to provide a detailed description of the circumstances surrounding such practices. Setting: Community pharmacies in England, July to October 2011. Method: An ethnographic approach was taken. Non participant, unstructured observations were utilised to make records of pharmacists’ every activities. Case studies were formed by combining field notes with detailed information on pharmacists and their respective pharmacy businesses. Content analysis was undertaken both manually and electronically, utilising NVivo 10. Results: Response rate was 12% (n=11). Over fifteen days, a total of 123 hours and 58 minutes of observations were recorded in 11 separate pharmacies of 11 individual pharmacists. The sample was evenly split by gender (female n=6; male n=5) and pharmacy ownership (independent n=5; multiple n=6). Employment statuses included employee pharmacists (n=6), owners (n=4) and a locum (n=1). Average period of registration as a pharmacist was 19 years (range 5-39 years). Average prescriptions busyness of pharmacies ranged from 2,600 – 24,000 items dispensed per month. Two key themes were: “Interruptions and task-switching” and “distractions and multi-tasking.” All observed pharmacists’ work was dominated by interruptions, task-switches, distractions and multi-tasking, often to manage a barrage of conflicting demands. These practices were observed to be part of a deep-rooted culture in the community setting. Directional work maps illustrated the extent and direction of task switching employed by pharmacists. Conclusions: In this study pharmacists’ working practices were permeated by interruptions and multi-tasking. These practices are inefficient and potentially reduce patient safety in terms of dispensing accuracy

Rapid, diffusional shuttling of poly(A) RNA between nuclear speckles and the nucleoplasm

Speckles are nuclear bodies that contain pre-mRNA splicing factors and polyadenylated RNA. Because nuclear poly(A) RNA consists of both mRNA transcripts and nucleus-restricted RNAs, we tested whether poly(A) RNA in speckles is dynamic or rather an immobile, perhaps structural, component. Fluorescein-labeled oligo(dT) was introduced into HeLa cells stably expressing a red fluorescent protein chimera of the splicing factor SC35 and allowed to hybridize. Fluorescence correlation spectroscopy (FCS) showed that the mobility of the tagged poly(A) RNA was virtually identical in both speckles and at random nucleoplasmic sites. This same result was observed in photoactivation-tracking studies in which caged fluorescein-labeled oligo(dT) was used as hybridization probe, and the rate of movement away from either a speckle or nucleoplasmic site was monitored using digital imaging microscopy after photoactivation. Furthermore, the tagged poly(A) RNA was observed to rapidly distribute throughout the entire nucleoplasm and other speckles, regardless of whether the tracking observations were initiated in a speckle or the nucleoplasm. Finally, in both FCS and photoactivation-tracking studies, a temperature reduction from 37 to 22°C had no discernible effect on the behavior of poly(A) RNA in either speckles or the nucleoplasm, strongly suggesting that its movement in and out of speckles does not require metabolic energy. © 2006 by The American Society for Cell Biology

Theoretical Study of Cubic Structures Based on Fullerene Carbon Clusters: C28_{28}C and (C28)2_{28})_{2}

We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show that this new form of solid carbon has lower energy than hyperdiamond, the recently proposed form composed of \cs \ units in the diamond structure. To understand the bonding character of of these cluster-based solids, we analyze the electronic structure of \csc \ and of hyperdiamond and compare them to the electronic states of crystalline cubic diamond.Comment: 15 pages, latex, no figure

N=2 Supersymmetric Scalar-Tensor Couplings

We determine the general coupling of a system of scalars and antisymmetric tensors, with at most two derivatives and undeformed gauge transformations, for both rigid and local N=2 supersymmetry in four-dimensional spacetime. Our results cover interactions of hyper, tensor and double-tensor multiplets and apply among others to Calabi-Yau threefold compactifications of Type II supergravities. As an example, we give the complete Lagrangian and supersymmetry transformation rules of the double-tensor multiplet dual to the universal hypermultiplet.Comment: 23 pages, LaTeX2e with amsmath.sty; v2: corrected typos and added referenc

Electronic Structure of Transition-Metal Dicyanamides Me[N(CN)2_2]2_2 (Me = Mn, Fe, Co, Ni, Cu)

The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based methods. Both theory and experiments show that the top of the valence band is dominated by Me 3d bands, while a strong hybridization between C 2p and N 2p states determines the valence band electronic structure away from the top. The 2p contributions from non-equivalent nitrogen sites have been identified using resonant inelastic x-ray scattering spectroscopy with the excitation energy tuned near the N 1s threshold. The binding energy of the Me 3d bands and the hybridization between N 2p and Me 3d states both increase in going across the row from Me = Mn to Me = Cu. Localization of the Cu 3d states also leads to weak screening of Cu 2p and 3s states, which accounts for shifts in the core 2p and 3s spectra of the transition metal atoms. Calculations indicate that the ground-state magnetic ordering, which varies across the series is largely dependent on the occupation of the metal 3d shell and that structural differences in the superexchange pathways for different compounds play a secondary role.Comment: 20 pages, 11 figures, 2 table