NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and 1JCH spin-spin coupling constants of 1,9-diaminononane

1H, proton coupled and decoupled 13C, DEPT, HETCOR NMR spectra, the magnitude of one bond 1JCH coupling constants and 13C NMR spin-lattice relaxation time (T1) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. 1H, 13C NMR chemical shifts and 1JCH coupling constants of danon have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties

Sources of residual autocorrelation in multiband task fMRI and strategies for effective mitigation

In task fMRI analysis, OLS is typically used to estimate task-induced activation in the brain. Since task fMRI residuals often exhibit temporal autocorrelation, it is common practice to perform prewhitening prior to OLS to satisfy the assumption of residual independence, equivalent to GLS. While theoretically straightforward, a major challenge in prewhitening in fMRI is accurately estimating the residual autocorrelation at each location of the brain. Assuming a global autocorrelation model, as in several fMRI software programs, may under- or over-whiten particular regions and fail to achieve nominal false positive control across the brain. Faster multiband acquisitions require more sophisticated models to capture autocorrelation, making prewhitening more difficult. These issues are becoming more critical now because of a trend towards subject-level analysis, where prewhitening has a greater impact than in group-average analyses. In this article, we first thoroughly examine the sources of residual autocorrelation in multiband task fMRI. We find that residual autocorrelation varies spatially throughout the cortex and is affected by the task, the acquisition method, modeling choices, and individual differences. Second, we evaluate the ability of different AR-based prewhitening strategies to effectively mitigate autocorrelation and control false positives. We find that allowing the prewhitening filter to vary spatially is the most important factor for successful prewhitening, even more so than increasing AR model order. To overcome the computational challenge associated with spatially variable prewhitening, we developed a computationally efficient R implementation based on parallelization and fast C++ backend code. This implementation is included in the open source R package BayesfMRI.Comment: 26 pages with 1 page of appendix, 11 figures with 1 figure of supplementary figur

Moving Women of Color from Reliable Voters to Candidates for Public Office

In recent presidential elections, women, people of color, millennials, and new immigrants shaped the outcomes of those elections. Women of color standing at the nexus of two underrepresented groups in politics- racial minorities and women- demonstrated their commitments to democracy by maintaining their traditions as reliable voters, far exceeding expectations. In this project, we ask what is necessary to move these women of color from reliable voters to candidates for political office and locate our answer with women of color. They are doing much of the work to deepen democratic engagement in communities of color, namely mobilizing voters and political candidates. They are redefining democratic inclusion, reshaping the electorate, and they stand to change the demographics of voters and officeholders alike. Likewise, they are redefining and disrupting traditional notions of political actors. How and why they see this as important work for themselves and their communities helps us to understand how people challenge exclusions and make a place for themselves, particularly in the political sphere which is marked by white, male dominance. Scholars have not documented this significant role women of color are playing in extending democracy and this documentation is critical to preserving women of color’s historic contributions to formal electoral politics. While the existing scholarship is rich in denoting the propensity of women of color to act as social change agents, we lag behind in scholarship recognizing the richness of their contributions to formal electoral politics. Their contributions deserve to be recorded and linked to the long line of scholarly engagements with women of color activism and leadership. We begin the project by establishing the landscape of existing WOC organizations, civic groups, collaborations and projects engaged in this work including the full landscape of programs, initiatives and organizations seeking to mobilize women of color as voters and political candidates. We explore their origin stories and contributions to civic engagement of marginalized groups. Our long term goals of the project are to strengthen the capacity of these organizations by bringing attention to their contributions; sharing best practices across groups that are not currently networked; and to leverage resources to strengthen their capacities

Changes in intraocular pressure in study and fellow eyes in the IVAN trial

PURPOSE: To describe changes in intraocular pressure (IOP) in the 'alternative treatments to Inhibit VEGF in Age-related choroidal Neovascularisation (IVAN)' trial (registered as ISRCTN92166560). DESIGN: Randomised controlled clinical trial with factorial design. PARTICIPANTS: Patients (n=610) with treatment naïve neovascular age-related macular degeneration were enrolled and randomly assigned to receive either ranibizumab or bevacizumab and to two regimens, namely monthly (continuous) or as needed (discontinuous) treatment. METHODS: At monthly visits, IOP was measured preinjection in both eyes, and postinjection in the study eye. OUTCOME MEASURES: The effects of 10 prespecified covariates on preinjection IOP, change in IOP (postinjection minus preinjection) and the difference in preinjection IOP between the two eyes were examined. RESULTS: For every month in trial, there was a statistically significant rise in both the preinjection IOP and the change in IOP postinjection during the time in the trial (estimate 0.02 mm Hg, 95% CI 0.01 to 0.03, p<0.001 and 0.03 mm Hg, 95% CI 0.01 to 0.04, p=0.002, respectively). There was also a small but significant increase during the time in trial in the difference in IOP between the two eyes (estimate 0.01 mm Hg, 95% CI 0.005 to 0.02, p<0.001). There were no differences between bevacizumab and ranibizumab for any of the three outcomes (p=0.93, p=0.22 and p=0.87, respectively). CONCLUSIONS: Anti-vascular endothelial growth factor agents induce increases in IOP of small and uncertain clinical significance

Optical and photovoltaic properties of indium selenide thin films prepared by van der Waals epitaxy

Indium selenide thin films have been grown on p-type gallium selenide single crystal substrates by van der Waals epitaxy. The use of two crucibles in the growth process has resulted in indium selenide films with physical properties closer to these of bulk indium selenide than those prepared by other techniques. The optical properties of the films have been studied by electroabsorption measurements. The band gap and its temperature dependence are very close to those of indium selenide single crystals. The width of the fundamental transition, even if larger than that of the pure single crystal material, decreases monotonously with temperature. Exciton peaks are not observed even at low temperature, which reveals that these layers still contain a large defect concentration. The current–voltage characteristic of indium selenide thin film devices was measured under simulated AM2 conditions. The solar conversion efficiency of these devices is lower than 0.6%. The high concentration of defects reduces the diffusion length of minority carriers down to values round to 0.2 μ[email protected] ; [email protected]

Comparative study: the effect of annealing conditions on the properties of P3HT:PCBM blends

This paper presents a detailed study on the role of various annealing treatments on organic poly(3-hexylthiophene) and [6]-phenyl-C61-butyric acid methyl ester blends under different experimental conditions. A combination of analytical tools is used to study the alteration of the phase separation, structure and photovoltaic properties of the P3HT:PCBM blend during the annealing process. Results showed that the thermal annealing yields PCBM ‘‘needle-like’’ crystals and that prolonged heat treatment leads to extensive phase separation, as demonstrated by the growth in the size and quantity of PCBM crystals. The substrate annealing method demonstrated an optimal morphology by eradicating and suppressing the formation of fullerene clusters across the film, resulting in longer P3HT fibrils with smaller diameter. Improved optical constants, PL quenching and a decrease in the P3HT optical bad-gap were demonstrated for the substrate annealed films due to the limited diffusion of the PCBM molecules. An effective strategy for determining an optimized morphology through substrate annealing treatment is therefore revealed for improved device efficiency.Web of Scienc

Computational investigation of diesel nozzle internal flow during the complete injection event

[EN] Currently, diesel engines are calibrated using more and more complex multiple injection strategies. Under these conditions, the characteristics of the flow exiting the fuel injector are strongly affected by the transient interaction between the needle, the sac volume and the orifices, which are not yet clear. In the current paper, a methodology combining a 1D injector model and 3D-CFD simulations is proposed. First, the characteristics of the nozzle flow have been experimentally assessed in transient conditions by means of injection rate and momentum flux measurements. Later, the 3D-CFD modeling approach has been validated at steady-state fixed lift conditions. Finally, a previously developed 1D injector model has been used to extract the needle lift profiles and transient pressure boundary conditions used for the full-transient 3D-CFD simulations, using adaptive mesh refinement (AMR) strategies to be able to simulate the complete injection rate starting from 1 mu m lift.This work was partly sponsored by "Ministerio de Economia y Competitividad'', of the Spanish Government, in the frame of the Project "Estudio de la interaccion chorro-pared en condiciones realistas de motor'', Reference TRA2015-67679-c2-1-R. The authors would like also to thank the computer resources, technical expertise and assistance provided by Universidad de Valencia in the use of the supercomputer "Tirant''. 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Transitional Care for Patients with Congenital Colorectal Diseases: An EUPSA Network Office, ERNICA, and eUROGEN Joint Venture

Background: Transition of care (TOC; from childhood into adulthood) of patients with anorectal malformations (ARM) and Hirschsprung disease (HD) ensures continuation of care for these patients. The aim of this international study was to assess the current status of TOC and adult care (AC) programs for patients with ARM and HD. Methods: A survey was developed by members of EUPSA, ERN eUROGEN, and ERNICA, including patient representatives (ePAGs), comprising of four domains: general information, general questions about transition to adulthood, and disease-specific questions regarding TOC and AC programs. Recruitment of centres was done by the ERNs and EUPSA, using mailing lists and social media accounts. Only descriptive statistics were reported. Results: In total, 82 centres from 21 different countries entered the survey. Approximately half of them were ERN network members. Seventy-two centres (87.8%) had a self-reported area of expertise for both ARM and HD. Specific TOC programs were installed in 44% of the centres and AC programs in 31% of these centres. When comparing centres, wide variation was observed in the content of the programs. Conclusion: Despite the awareness of the importance of TOC and AC programs, these programs were installed in less than 50% of the participating centres. Various transition and AC programs were applied, with considerable heterogeneity in implementation, content and responsible caregivers involved. Sharing best practice examples and taking into account local and National Health Care Programs might lead to a better continuation of care in the future. Level of Evidence: III