Chem# - Semantically Enriched Linked Open Chemical Data

The problem: Vast quantities of chemical data (e.g. crystal structures, NMR spectra, experimental reports) are generated every day. The majority of this data is never published, and the data that is published is fragmented,trapped in legacy formats and difficult to discover. The solution: Semantically Enriched Linked Open Chemical Data: browsable, searchable, discoverable and interpretable by humans and machines alike, using standardized extensible data formats (Chemical Markup Language) and technologies (HTTP, RDF).Funded by JISC

Synthesis And Reactivity Of Flexible Dicopper Bis(pyridyldiimine) Macrocyclic Complexes

Methanol is a viable fuel source and a common feedstock in the chemical industry. Currently, much of the methanol produced by industry is derived from natural gas (methane). Yet, the one-step selective oxidation of methane to methanol remains challenging due to the potential formation of overoxidation products (CO2, H2O, etc.). Within the past 20 years, the reactive Cu2(II,II)-µ-O site within Cu(II)-ZSM-5 has been shown capable of the selective oxidation of methane to methanol through a hydrogen atom transfer (HAT)/radical rebound mechanism. The proximity of the metals and geometric constraints may allow for the copper centers to work in concert when facilitating HAT. To probe how metal-metal distance and coordination geometry influence C–H bond oxidation, it is highly desirable to study the properties and reactivity profile of discrete multinuclear model complexes. Here, we report a new protocol for the synthesis of homobimetallic copper(II) complexes using various derivatives of a macrocycle containing two pyridyldiimine units. A series of Cu2-(µ-X)n bis(4-tert-butylpyridyldiimine) macrocyclic complexes (n = 1, 2; X = Cl, Br, N3, NO2, OTMS, OH) were synthesized and crystallographically characterized. The development of new macrocyclic ligands was also undertaken to provide a modular synthesis of bis(pyridyldiimine) ligand scaffolds, in which the steric and electronic profiles can be easily tuned. Using the newly established synthetic protocols and macrocyclic ligands, two Cu2(II,II)-µ-OH complexes were prepared and analyzed by cyclic voltammetry and low-temperature 1H NMR spectroscopy. The macrocyclic complexes differed in the aliphatic linkers between the pyridyldiimine units (ethylene vs. propylene linker). New Cu2(II,II)-µ-O complexes were accessed through deprotonation of the hydroxide starting materials. The µ-oxo complexes were found competent for hydrogen atom transfer reactions, showing reactivity towards weak C-H and N-H bonds. From these studies, the size of the macrocycle was found to influence the reactivity of the µ-oxo complexes. The HAT reactions afforded Cu2(I,II)-µ-OH complexes, and O-H BDFEs of 74.3 ± 1.4 (propylene-linked complex) and 79.0 ± 1.5 kcal/mol (ethylene-linked complex) were estimated using Bordwell’s thermodynamic square scheme approach

Contraception advice and provision for the prevention of under 18 conceptions and STIs : A rapid review

Report conducted by the Centre for Research in Primary and Community Care (CRIPACC

Emotional Dissonance and the Information Technology Professional: A Methodological Replication Study

This study is a methodological replication of Emotional Dissonance and the Information Technology Professional by Rutner, Hardgrave, and McKnight (2008). Though we adopted the original study\u27s hypotheses and research methodology, we add to that research by investigating generational differences, increasing the sample size, and including respondents from multiple firms and industries. In this replication, we were able to 1) establish continued support for the direct impact of emotional dissonance on work exhaustion, 2) increase the explanatory power, and 3) provide broader generalizability through sampling subjects from multiple firms. We discuss both the practical and theoretical implications of these findings

Exhaustion from Information System Career Experience: Are the Implications for Turn-Away Intention Different for Millennials?

As evidence suggests that exhaustion is particularly pronounced in Millennials, we investigate if generational differences affect the drivers of information systems (IS) career turn-away intention (TAI). An indication of such differences would be of importance toward retaining professionals in the IS workforce as Millennials will soon become the largest generation in the U.S. workforce. To elucidate such differences, this paper presents a methodological replication of Exhaustion from Information System Career Experience: Implications for Turn-Away Intention by Armstrong, Brooks, and Riemenschneider (2015). While we did not determine significant generational differences, our findings contrast from the original study. Specifically, we found support for the impact of exhaustion from IS career experience on TAI, while an evaluation of resources no longer influences career-level exhaustion

Estimating the effect of the 2005 change in BCG policy in England:a retrospective cohort study, 2000 to 2015

BackgroundIn 2005 in England, universal Bacillus Calmette-Guérin (BCG) vaccination of school-age children was replaced by targeted BCG vaccination of high-risk neonates.AimEstimate the impact of the 2005 change in BCG policy on tuberculosis (TB) incidence rates in England.MethodsWe conducted an observational study by combining notifications from the Enhanced Tuberculosis Surveillance system, with demographic data from the Labour Force Survey to construct retrospective cohorts relevant to both the universal and targeted vaccination between 1 January 2000 and 31 December 2010. We then estimated incidence rates over a 5-year follow-up period and used regression modelling to estimate the impact of the change in policy on TB.ResultsIn the non-United Kingdom (UK) born, we found evidence for an association between a reduction in incidence rates and the change in BCG policy (school-age incidence rate ratio (IRR): 0.74; 95% credible interval (CrI): 0.61 to 0.88 and neonatal IRR: 0.62; 95%CrI: 0.44 to 0.88). We found some evidence that the change in policy was associated with an increase in incidence rates in the UK born school-age population (IRR: 1.08; 95%CrI: 0.97 to 1.19) and weaker evidence of an association with a reduction in incidence rates in UK born neonates (IRR: 0.96; 95%CrI: 0.82 to 1.14). Overall, we found that the change in policy was associated with directly preventing 385 (95%CrI: -105 to 881) cases.ConclusionsWithdrawing universal vaccination at school age and targeting vaccination towards high-risk neonates was associated with reduced incidence of TB. This was largely driven by reductions in the non-UK born with cases increasing in the UK born