Calculating NMR parameters in aluminophosphates : evaluation of dispersion correction schemes

Periodic density functional theory (DFT) calculations have recently emerged as a popular tool for assigning solid-state nuclear magnetic resonance (NMR) spectra. However, in order for the calculations to yield accurate results, accurate structural models are also required. In many cases the structural model (often derived from crystallographic diffraction) must be optimised (i.e., to an energy minimum) using DFT prior to the calculation of NMR parameters. However, DFT does not reproduce weak long-range "dispersion'' interactions well, and optimisation using some functionals can expand the crystallographic unit cell, particularly when dispersion interactions are important in defining the structure. Recently, dispersion-corrected DFT (DFT-D) has been extended to periodic calculations, to compensate for these missing interactions. Here, we investigate whether dispersion corrections are important for aluminophosphate zeolites (AlPOs) by comparing the structures optimised by DFT and DFT-D (using the PBE functional). For as-made AlPOs (containing cationic structure-directing agents (SDAs) and framework-bound anions) dispersion interactions appear to be important, with significant changes between the DFT and DFT-D unit cells. However, for calcined AlPOs, where the SDA-anion pairs are removed, dispersion interactions appear much less important, and the DFT and DFT-D unit cells are similar. We show that, while the different optimisation strategies yield similar calculated NMR parameters (providing that the atomic positions are optimised), the DFT-D optimisations provide structures in better agreement with the experimental diffraction measurements. Therefore, it appears that DFT-D calculations can, and should, be used for the optimisation of calcined and as-made AlPOs, in order to provide the closest agreement with all experimental measurements.PostprintPeer reviewe

Vector form factor in K_l3 semileptonic decay with two flavors of dynamical domain-wall quarks

We calculate the vector form factor in K \to \pi l \nu semileptonic decays at zero momentum transfer f_+(0) from numerical simulations of two-flavor QCD on the lattice. Our simulations are carried out on 16^3 \times 32 at a lattice spacing of a \simeq 0.12 fm using a combination of the DBW2 gauge and the domain-wall quark actions, which possesses excellent chiral symmetry even at finite lattice spacings. The size of fifth dimension is set to L_s=12, which leads to a residual quark mass of a few MeV. Through a set of double ratios of correlation functions, the form factor calculated on the lattice is accurately interpolated to zero momentum transfer, and then is extrapolated to the physical quark mass. We obtain f_+(0)=0.968(9)(6), where the first error is statistical and the second is the systematic error due to the chiral extrapolation. Previous estimates based on a phenomenological model and chiral perturbation theory are consistent with our result. Combining with an average of the decay rate from recent experiments, our estimate of f_+(0) leads to the Cabibbo-Kobayashi-Maskawa (CKM) matrix element |V_{us}|=0.2245(27), which is consistent with CKM unitarity. These estimates of f_+(0) and |V_{us}| are subject to systematic uncertainties due to the finite lattice spacing and quenching of strange quarks, though nice consistency in f_+(0) with previous lattice calculations suggests that these errors are not large.Comment: 23 pages, 11 figures, 7 tables, RevTeX4; v3: one table added, results and conclusions unchanged, final version to appear in Phys.Rev.

The effects of charge transfer inefficiency (CTI) on galaxy shape measurements

(Abridged) We examine the effects of charge transfer inefficiency (CTI) during CCD readout on galaxy shape measurements required by studies of weak gravitational lensing. We simulate a CCD readout with CTI such as that caused by charged particle radiation damage. We verify our simulations on data from laboratory-irradiated CCDs. Only charge traps with time constants of the same order as the time between row transfers during readout affect galaxy shape measurements. We characterize the effects of CTI on various galaxy populations. We baseline our study around p-channel CCDs that have been shown to have charge transfer efficiency up to an order of magnitude better than several models of n-channel CCDs designed for space applications. We predict that for galaxies furthest from the readout registers, bias in the measurement of galaxy shapes, Delta(e), will increase at a rate of 2.65 +/- 0.02 x 10^(-4) per year at L2 for accumulated radiation exposure averaged over the solar cycle. If uncorrected, this will consume the entire shape measurement error budget of a dark energy mission within about 4 years. Software mitigation techniques demonstrated elsewhere can reduce this by a factor of ~10, bringing the effect well below mission requirements. CCDs with higher CTI than the ones we studeied may not meet the requirements of future dark energy missions. We discuss ways in which hardware could be designed to further minimize the impact of CTI.Comment: 11 pages, 6 figures, and 2 tables. Accepted for publication in PAS

The XMM Cluster Survey: The Dynamical State of XMMXCS J2215.9-1738 at z=1.457

We present new spectroscopic observations of the most distant X-ray selected galaxy cluster currently known, XMMXCS J2215.9-1738 at z=1.457, obtained with the DEIMOS instrument at the W. M. Keck Observatory, and the FORS2 instrument on the ESO Very Large Telescope. Within the cluster virial radius, as estimated from the cluster X-ray properties, we increase the number of known spectroscopic cluster members to 17 objects, and calculate the line of sight velocity dispersion of the cluster to be 580+/-140 km/s. We find mild evidence that the velocity distribution of galaxies within the virial radius deviates from a single Gaussian. We show that the properties of J2215.9-1738 are inconsistent with self-similar evolution of local X-ray scaling relations, finding that the cluster is underluminous given its X-ray temperature, and that the intracluster medium contains ~2-3 times the kinetic energy per unit mass of the cluster galaxies. These results can perhaps be explained if the cluster is observed in the aftermath of an off-axis merger. Alternatively, heating of the intracluster medium through supernovae and/or Active Galactic Nuclei activity, as is required to explain the observed slope of the local X-ray luminosity-temperature relation, may be responsible.Comment: 13 pages, 6 figures, accepted for publication in Ap

A pre-post test evaluation of the impact of the PELICAN MDT-TME development programme on the working lives of colorectal cancer team members

Background - The PELICAN Multidisciplinary Team Total Mesorectal Excision (MDT-TME) Development Programme aimed to improve clinical outcomes for rectal cancer by educating colorectal cancer teams in precision surgery and related aspects of multidisciplinary care. The Programme reached almost all colorectal cancer teams across England. We took the opportunity to assess the impact of participating in this novel team-based Development Programme on the working lives of colorectal cancer team members. Methods - The impact of participating in the programme on team members' self-reported job stress, job satisfaction and team performance was assessed in a pre-post course study. 333/568 (59%) team members, from the 75 multidisciplinary teams who attended the final year of the Programme, completed questionnaires pre-course, and 6-8 weeks post-course. Results - Across all team members, the main sources of job satisfaction related to working in multidisciplinary teams; whilst feeling overloaded was the main source of job stress. Surgeons and clinical nurse specialists reported higher levels of job satisfaction than team members who do not provide direct patient care, whilst MDT coordinators reported the lowest levels of job satisfaction and job stress. Both job stress and satisfaction decreased after participating in the Programme for all team members. There was a small improvement in team performance. Conclusions - Participation in the Development Programme had a mixed impact on the working lives of team members in the immediate aftermath of attending. The decrease in team members' job stress may reflect the improved knowledge and skills conferred by the Programme. The decrease in job satisfaction may be the consequence of being unable to apply these skills immediately in clinical practice because of a lack of required infrastructure and/or equipment. In addition, whilst the Programme raised awareness of the challenges of teamworking, a greater focus on tackling these issues may have improved working lives further

Uncertainties of the Inclusive Higgs Production Cross Section at the Tevatron and the LHC

We study uncertainties of the predicted inclusive Higgs production cross section due to the uncertainties of parton distribution functions (PDF). Particular attention is given to bbH Yukawa coupling enhanced production mechanisms in beyond SM scenarios, such as MSSM. The PDF uncertainties are determined by the robust Lagrange Multiplier method within the CTEQ global analysis framework. We show that PDF uncertainties dominate over theoretical uncertainties of the perturbative calculation (usually estimated by the scale dependence of the calculated cross sections), except for low Higgs masses at LHC. Thus for the proper interpretation of any Higgs signal, and for better understanding of the underlying electroweak symmetry breaking mechanism, it is important to gain better control of the uncertainties of the PDFs.Comment: LaTeX, JHEP, 19 pages, 14 figure

Sit to stand activity during stroke rehabilitation

Objectives: The sit to stand (STS) movement is key to independence and commonly affected by stroke. Repetitive practice is likely to improve STS ability during rehabilitation, however current practice levels are unknown. The objective of this study was simply to count the number of STS movements performed during the rehabilitation period of stroke patients using a physical activity monitor (PAM) and test whether being observed altered outcome. Methods: Participants were medically stable patients referred for rehabilitation following stroke. Participants were randomly allocated to either wear or not wear the PAM for 14 days. STS ability and general mobility were recorded before and after. Results: 61 patients was recruited; aged 68.4± 13.15 years, weight 77.12±22.73Kg, Height 1.67±0.1m, within 9±9 days of their stroke and an NIHSS score of 6.4±3.3. The monitored group (n=38) performed 25.00 ± 17.24 daily STS movements. Those requiring assistance achieved 14.29 ± 16.10 per day while those independent in the movement achieved 34.10 ± 12.44. There was an overall improvement in mobility (p=0.002) but not STS performance (p=0.053) neither outcome was affected by group allocation (p=0.158). Cognition and mobility at baseline explained around 50% of daily STS variability. Discussion: Low levels of STS activity were recorded during the rehabilitation period of stroke patient. The mean daily STS activity was lower than reports for frail older people receiving rehabilitation, and substantially below levels recorded by community living older adults. STS repetitions may represent general physical activity and these low levels support previous reports of sedentary behaviour during rehabilitation

Localization and chiral symmetry in 2+1 flavor domain wall QCD

We present results for the dependence of the residual mass of domain wall fermions (DWF) on the size of the fifth dimension and its relation to the density and localization properties of low-lying eigenvectors of the corresponding hermitian Wilson Dirac operator relevant to simulations of 2+1 flavor domain wall QCD. Using the DBW2 and Iwasaki gauge actions, we generate ensembles of configurations with a $16^3\times 32$ space-time volume and an extent of 8 in the fifth dimension for the sea quarks. We demonstrate the existence of a regime where the degree of locality, the size of chiral symmetry breaking and the rate of topology change can be acceptable for inverse lattice spacings $a^{-1} \ge 1.6$ GeV.Comment: 59 Pages, 23 figures, 1 MPG linke

First geodetic observations using new VLBI stations ASKAP-29 and WARK12M

We report the results of a successful 7 hour 1.4 GHz VLBI experiment using two new stations, ASKAP-29 located in Western Australia and WARK12M located on the North Island of New Zealand. This was the first geodetic VLBI observing session with the participation of these new stations. We have determined the positions of ASKAP-29 and WARK12M. Random errors on position estimates are 150-200 mm for the vertical component and 40-50 mm for the horizontal component. Systematic errors caused by the unmodeled ionosphere path delay may reach 1.3 m for the vertical component.Comment: 11 pages, 6 flgures, 4 table

Infant EEG activity as a biomarker for autism: a promising approach or a false promise?

The ability to determine an infant's likelihood of developing autism via a relatively simple neurological measure would constitute an important scientific breakthrough. In their recent publication in this journal, Bosl and colleagues claim that a measure of EEG complexity can be used to detect, with very high accuracy, infants at high risk for autism (HRA). On the surface, this appears to be that very scientific breakthrough and as such the paper has received widespread media attention. But a close look at how these high accuracy rates were derived tells a very different story. This stems from a conflation between "high risk" as a population-level property and "high risk" as a property of an individual. We describe the approach of Bosl et al. and examine their results with respect to baseline prevalence rates, the inclusion of which is necessary to distinguish infants with a biological risk of autism from typically developing infants with a sibling with autism. This is an important distinction that should not be overlooked