Vibronic coupling model to calculate the photoelectron spectrum of phenol

The photoelectron spectrum for the two lowest ionisation bands of phenol has been simulated using quantum dynamic methods. A vibronic coupling Hamiltonian was set up consisting of seven vibrational modes and the first two ionised states. Parameters for the model are obtained by fitting adiabatic surfaces to a series of points calculated using ab initio methods. Such a model allows non-adiabatic couplings between the states to be included. CASSCF calculations used in this work provide reliable quantum chemical information for the model and the calculated photoelectron spectrum shows good agreement to experiment. The vibrational fine structure of both bands are reassessed and different assignments to those previously reported are detailed. The existence of a conical intersection between the ionised states is reported and its role in the dynamics of phenol upon ionisation is examined

Valuing the Relationship Between Drug and Alcohol Use and Life Satisfaction: Findings from the Crime Survey for England and Wales

This is the final version. Available as open access from Springer Verlag via the DOI in this recordWe analysed the relationship between drug use and wellbeing using data from the Crime Survey for England and Wales. We focused on cannabis use, the most commonly used drug, but also controlled for use of other drugs, alcohol consumption and a range of potential confounds. Measuring life satisfaction on a 0–10 scale, linear models found that people who had never used cannabis had significantly higher scores than current users (0.54). Never having used other types of drugs was also associated with 0.37 extra life satisfaction points. Moderate alcohol use (1–2 days per week) was associated with higher life satisfaction than abstainers or more regular drinkers. Following the “life satisfaction approach”, we estimated the extra income that would be needed to compensate for the wellbeing loss associated with cannabis use. Accounting for income endogeneity, our results suggested that being a current cannabis user may cost an individual over £5600 per year, in terms of lost wellbeing, while being a current user of other drugs may cost approximately £4000 per year. While acknowledging possible reverse causality, we estimated the annual population cost of drug use may be as high as £10.7bn in terms of lost wellbeing.Innovate U

Atomistic studies of transformation pathways and energetics in plutonium

One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating candidate pathways and studying their energetics to garner insight into instabilities and energy barriers. The purpose of this work is to investigate the energetics of two transformation pathways for the delta to alpha' transformation in Pu that were recently proposed [Lookman et al., Phys. Rev. Lett. 100:145504, 2008] on the basis of symmetry. These pathways require the presence of either an intermediate hexagonal closed-packed (hcp) structure or a simple hexagonal (sh) structure. A subgroup of the parent fcc and the intermediate hexagonal structure, which has trigonal symmetry, facilitates the transformation to the intermediate hcp or sh structure. Phonons then break the translational symmetry from the intermediate hcp or sh structure to the final monoclinic symmetry of the alpha' structure. We perform simulations using the modified embedded atom method (MEAM) for Pu to investigate these candidate pathways. Our main conclusion is that the path via hcp is energetically favored and the volume change for both pathways essentially occurs in the second step of the transformation, i.e. from the intermediate sh or hcp to the monoclinic structure. Our work also highlights the deficiency of the current state-of-the-art MEAM potential in capturing the anisotropy associated with the lower symmetry monoclinic structure.Comment: 12 pages, 5 figures, accepted for publication in Philos. Ma

Does cognitive impairment influence outcomes from cataract surgery? Results from a 1-year follow-up cohort study

BACKGROUND/AIMS: To assess the impact of impaired cognition on visual outcomes 1 year following cataract surgery in a cohort of older people.METHODS: Participants aged 75 years or more with bilateral cataract and scheduled for cataract surgery were recruited consecutively. Cognition was assessed using the revised Addenbrooke\u27s cognitive examination (ACE-R). Participants were divided into two groups: normal (ACE-R ≥88) and impaired cognition (ACE-R <88). Visual quality of life (VQOL) and logarithm of minimum angle of resolution visual acuity (VA) were assessed at baseline and 1 year following cataract surgery.RESULTS: Of 112 participants, 48 (43%) had normal cognition and 64 (57%) had impaired cognition. One year following cataract surgery participants in both groups had significant improvements in VQOL and VA. Visual outcomes at 1 year were significantly better in participants with normal cognition than in those with impaired cognition (95% CIs for difference 0.4-7.0 and 0.02-0.1, for VQOL and VA, respectively). Regression analyses correcting for potential confounders showed a relationship between baseline cognition and VA at 1 year (R2=0.30, p=0.001) and a possible relationship between baseline cognition and VQOL at 1 year (R2=0.41, p=0.01, this became insignificant after removal of outliers).CONCLUSIONS: Patients with impaired cognition benefit from cataract surgery, but not to the same extent as patients with normal cognitio

The effect of intervertebral cartilage on neutral posture and range of motion in the necks of sauropod dinosaurs

The necks of sauropod dinosaurs were a key factor in their evolution. The habitual posture and range of motion of these necks has been controversial, and computer-aided studies have argued for an obligatory sub-horizontal pose. However, such studies are compromised by their failure to take into account the important role of intervertebral cartilage. This cartilage takes very different forms in different animals. Mammals and crocodilians have intervertebral discs, while birds have synovial joints in their necks. The form and thickness of cartilage varies significantly even among closely related taxa. We cannot yet tell whether the neck joints of sauropods more closely resembled those of birds or mammals. Inspection of CT scans showed cartilage:bone ratios of 4.5% for Sauroposeidon and about 20% and 15% for two juvenile Apatosaurus individuals. In extant animals, this ratio varied from 2.59% for the rhea to 24% for a juvenile giraffe. It is not yet possible to disentangle ontogenetic and taxonomic signals, but mammal cartilage is generally three times as thick as that of birds. Our most detailed work, on a turkey, yielded a cartilage:bone ratio of 4.56%. Articular cartilage also added 11% to the length of the turkey's zygapophyseal facets. Simple image manipulation suggests that incorporating 4.56% of neck cartilage into an intervertebral joint of a turkey raises neutral posture by 15°. If this were also true of sauropods, the true neutral pose of the neck would be much higher than has been depicted. An additional 11% of zygapophyseal facet length translates to 11% more range of motion at each joint. More precise quantitative results must await detailed modelling. In summary, including cartilage in our models of sauropod necks shows that they were longer, more elevated and more flexible than previously recognised

The relationship between atmospheric lead emissions and aggressive crime: An ecological study

© 2016 Taylor et al. Background: Many populations have been exposed to environmental lead from paint, petrol, and mining and smelting operations. Lead is toxic to humans and there is emerging evidence linking childhood exposure with later life antisocial behaviors, including delinquency and crime. This study tested the hypothesis that childhood lead exposure in select Australian populations is related to subsequent aggressive criminal behaviors. Methods: We conducted regression analyses at suburb, state and national levels using multiple analytic methods and data sources. At the suburb-level, we examined assault rates as a function of air lead concentrations 15-24 years earlier, reflecting the ubiquitous age-related peak in criminal activity. Mixed model analyses were conducted with and without socio-demographic covariates. The incidence of fraud was compared for discriminant validity. State and national analyses were conducted for convergent validity, utilizing deaths by assault as a function of petrol lead emissions. Results: Suburb-level mixed model analyses showed air lead concentrations accounted for 29.8 % of the variance in assault rates 21 years later, after adjusting for socio-demographic covariates. State level analyses produced comparable results. Lead petrol emissions in the two most populous states accounted for 34.6 and 32.6 % of the variance in death by assault rates 18 years later. Conclusions: The strong positive relationship between childhood lead exposure and subsequent rates of aggressive crime has important implications for public health globally. Measures need to be taken to ameliorate exposure to lead and other environmental contaminants with known neurodevelopmental consequences

Research note: Urban street tree density and antidepressant prescription rates—A cross-sectional study in London, UK

This is the author’s version of a work that was accepted for publication in Landscape and Urban Planning. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published at doi:10.1016/j.landurbplan.2014.12.005.Abstract: Growing evidence suggests an association between access to urban greenspace and mental health and wellbeing. Street trees may be an important facet of everyday exposure to nature in urban environments, but there is little evidence regarding their role in influencing population mental health. In this brief report, we raise the issue of street trees in the nature-health nexus, and use secondary data sources to examine the association between the density of street trees (trees/km street) in London boroughs and rates of antidepressant prescribing. After adjustment for potential confounders, and allowing for unmeasured area-effects using Bayesian mixed effects models, we find an inverse association, with a decrease of 1.18 prescriptions per thousand population per unit increase in trees per km of street (95% credible interval 0.00, 2.45). This study suggests that street trees may be a positive urban asset to decrease the risk of negative mental health outcomes.European Regional Development Fund Programme 2007 to 2013 and European Social Fund Convergence Programme for Cornwall and the Isles of Scill

A major interspecies difference in the ionic selectivity of megakaryocyte Ca2+-activated channels sensitive to the TMEM16F inhibitor CaCCinh-A01

TMEM16F is a surface membrane protein critical for platelet procoagulant activity, which exhibits both phospholipid scramblase and ion channel activities following sustained elevation of cytosolic Ca2+. The extent to which the ionic permeability of TMEM16F is important for platelet scramblase responses remains controversial. To date, only one study has reported the electrophysiological properties of TMEM16F in cells of platelet/megakaryocyte lineage, which observed cation-selectivity within excised patch recordings from murine marrow-derived megakaryocytes. This contrasts with reports using whole-cell recordings that describe this channel as displaying either selectivity for anions or being relatively non-selective amongst the major physiological monovalent ions. We have studied TMEM16F expression and channel activity in primary rat and mouse megakaryocytes and the human erythroleukemic (HEL) cell line that exhibits megakaryocytic surface markers. Immunocytochemical analysis was consistent with surface TMEM16F expression in cells from all three species. Whole-cell recordings in the absence of K+-selective currents revealed an outwardly rectifying conductance activated by a high intracellular Ca2+ concentration in all three species. These currents appeared after 5–6 minutes and were blocked by CaCCinh-A01, properties typical of TMEM16F. Ion substitution experiments showed that the underlying conductance was predominantly Cl–-permeable in rat megakaryocytes and HEL cells, yet non-selective between monovalent anions and cations in mouse megakaryocytes. In conclusion, the present study further highlights the difference in ionic selectivity of TMEM16F in platelet lineage cells of the mouse compared to other mammalian species. This provides additional support for the ionic “leak” hypothesis that the scramblase activity of TMEM16F does not rely upon its ability to conduct ions of a specific type

Technical trading: Is it still beating the foreign exchange market?

We carry out a large-scale investigation of technical trading rules in the foreign exchange market, using daily data over 45 years for 30 developed and emerging market currencies. Employing a stepwise test to counter data-snooping bias and examining over 21,000 technical rules, we find evidence of substantial predictability and excess profitability in both developed and emerging currencies, measured against a variety of performance metrics. We cross-validate our results using out-of-sample analysis. We find time series and cross-sectional variation in subperiods and cultural and/or geographic groups, respectively, suggesting that temporarily not-fully-rational behavior and market immaturity generate technical predictability and potential excess profitability.postprin