Ab-Initio Calculation of Molecular Aggregation Effects: a Coumarin-343 Case Study

We present time-dependent density functional theory (TDDFT) calculations for single and dimerized Coumarin-343 molecules in order to investigate the quantum mechanical effects of chromophore aggregation in extended systems designed to function as a new generation of sensors and light-harvesting devices. Using the single-chromophore results, we describe the construction of effective Hamiltonians to predict the excitonic properties of aggregate systems. We compare the electronic coupling properties predicted by such effective Hamiltonians to those obtained from TDDFT calculations of dimers, and to the coupling predicted by the transition density cube (TDC) method. We determine the accuracy of the dipole-dipole approximation and TDC with respect to the separation distance and orientation of the dimers. In particular, we investigate the effects of including Coulomb coupling terms ignored in the typical tight-binding effective Hamiltonian. We also examine effects of orbital relaxation which cannot be captured by either of these models

Socioeconomic inequalities in the prevalence and management of hypertension: analyses of the Chilean National Health Surveys 2003, 2010 and 2017

Hypertension is the highest attributable risk of death worldwide, causing 7.1million deaths annually, and it is the primary cause of cardiovascular morbidity and mortality. In Chile, around one-in-three adults are living with this chronic health condition. Chilean evidence has shown inequalities in hypertension prevalence by various measures of socioeconomic position (SEP). However, information on SEP inequalities in the three key aspects of hypertension management (awareness, treatment, and control of high blood pressure), is only partially known. / Purpose: To assess SEP inequalities in hypertension prevalence and management in Chilean adults. / Methods: Data came from the Chilean National Health Surveys (ENS) 2003, 2010 and 2017. Years of formal education was used as the SEP measure. Age-and gender-specific Slope and Relative Indices of Inequalities (SII and RII) were calculated for the prevalence of hypertension (mean SBP ≥140mmHg, DBP ≥90mmHg, or current medication use to lower blood pressure) and for each management outcome. / Results: Analytical sample comprised 3,426; 4,838 and 5,373 participants aged ≥17y with blood pressure measurements for years 2003, 2010 and 2017, respectively. Prevalence of hypertension was 32.4%, 32.2% and 30.8% for the years 2003, 2010 and 2017, respectively. According to the SII and RII, males and females aged <65y showed higher hypertension prevalence among those with fewer years of education in 2003, 2010 and 2017. Among those classed as hypertensive, levels of awareness increased from 59.4% in 2003 to 65.9% in 2017. Over the same time period, levels of treatment increased from 39.0% to 65.2%, and levels of control increased from 14.1% to 23.9%. SEP inequalities in hypertension management – with better outcomes for the most educated – were highest among females aged ≥65y. / Conclusion: Introduction of universal access to care for hypertension in Chile in 2005 accounted partly for the rise of hypertension management levels since 2003. According to local and international strategies for the prevention and control of noncommunicable diseases, there is room for improvement. However, improvements should have a specific focus on SEP inequalities. / Acknowledgement/Funding: Chilean Ministry of Health

An evaluation of an educational intervention (physical assessment module), for the non medical work force to provide unscheduled services across the primary and secondary sector in one SHA

The purpose of this research was to establish how an educational intervention (the physical assessment module) enabled practitioners, drawn from the non medical workforce, to meet the modernising agenda of new ways of working, notably, to provide unscheduled care and to contribute to the transformation of chronic care provision in the acute care sector and Community.To gauge the impact of the physical assessment module on the evolution of competencies to fulfil the demands of new roles in practice a responsive evaluation model was used. Data were gathered from face to face interviews, analysis of relevant documents, and direct observation of working practises. Importantly the approach sought to report findings back into the communities from which these data have arisen to verify the findings but also to enrich and update issues in a rapidly changing context. Therefore, feedback via stakeholder conferences was a critical element in the process.Data were analysed using the constant comparative method. Data analysis ran concurrently with data collection and as emergent issues arose they were abstracted and the topics explored in subsequent interviews.Key findings are presented in three tiers: from theory to practice (learning physical assessment skills and techniques and applying these in practice; from policy to practice (tracking the way in which policy was transmitted from the central government through to organisations and how this impacted on the context in which the practitioners were required to use their skills; and finally from policy to users of the service (examining the evaluation of patients and their relatives about the services provided by nurses undertaking advanced physical assessment skills

Financial correlations at ultra-high frequency: theoretical models and empirical estimation

A detailed analysis of correlation between stock returns at high frequency is compared with simple models of random walks. We focus in particular on the dependence of correlations on time scales - the so-called Epps effect. This provides a characterization of stochastic models of stock price returns which is appropriate at very high frequency.Comment: 22 pages, 8 figures, 1 table, version to appear in EPJ

Street Mobility Project: Toolkit

This toolkit provides a set of tools that can be used by practitioners, local communities, and others, to assess and value the costs of the 'barrier effect' of roads, also known as 'community severance'

Developing a suite of tools to measure community severance

There is a lack of tools to identify and measure community severance caused by large roads and motorized traffic, despite evidence of the negative impacts on local communities. We report the development of a suite of tools to measure community severance, undertaken for the Street Mobility and Network Accessibility research project. New tools include participatory mapping, a health and neighborhood mobility survey, and a valuation tool (based on stated preference survey findings), used alongside spatial analysis, video surveys, and street audits. They were tested around Finchley Road, a busy arterial road in North London. The study found that despite having a high walking potential, Finchley Road is unpleasant for pedestrians due to high traffic levels, associated air and noise pollution, and poor quality of pedestrian crossing facilities. These have negative impacts on the overall walking quality, mobility and accessibility by local residents. Analysis shows coherence between findings from the different measurement tools applied individually and also reveals interconnections between factors which contribute to severance, demonstrating overall reliability of the suite of tools for assessing community severance in urban areas

Detection of Pelvic Inflammatory Disease: Development of an Automated Case-Finding Algorithm Using Administrative Data

ICD-9 codes are conventionally used to identify pelvic inflammatory disease (PID) from administrative data for surveillance purposes. This approach may include non-PID cases. To refine PID case identification among women with ICD-9 codes suggestive of PID, a case-finding algorithm was developed using additional variables. Potential PID cases were identified among women aged 15–44 years at Group Health (GH) and Kaiser Permanente Colorado (KPCO) and verified by medical record review. A classification and regression tree analysis was used to develop the algorithm at GH; validation occurred at KPCO. The positive predictive value (PPV) for using ICD-9 codes alone to identify clinical PID cases was 79%. The algorithm identified PID appropriate treatment and age 15–25 years as predictors. Algorithm sensitivity (GH = 96.4%; KPCO = 90.3%) and PPV (GH = 86.9%; KPCO = 84.5%) were high, but specificity was poor (GH = 45.9%; KPCO = 37.0%). In GH, the algorithm offered a practical alternative to medical record review to further improve PID case identification

Comparison of the genetic algorithm and incremental optimisation routines for a Bayesian inverse modelling based network design

The design of an optimal network of atmospheric monitoring stations for the observation of carbon dioxide (CO2) concentrations can be obtained by applying an optimisation algorithm to a cost function based on minimising posterior uncertainty in the CO2; fluxes obtained from a Bayesian inverse modelling solution. Two candidate optimisation methods assessed were the evolutionary algorithm: the Genetic Algorithm (GA), and the deterministic algorithm: the Incremental Optimisation (IO) routine. This paper assessed the ability of the IO routine in comparison to the more computationally demanding GA routine to optimise the placement of a five-member network of CO2 monitoring sites located in South Africa. The comparison considered the reduction in uncertainty of the overall flux estimate, the spatial similarity of solutions, and computational requirements. Although the IO routine failed to find the solution with the global maximum uncertainty reduction, the resulting solution had only fractionally lower uncertainty reduction compared with the GA, and at only a quarter of the computational resources used by the lowest specified GA algorithm. The GA solution set showed more inconsistency if the number of iterations or population size was small, and more so for a complex prior flux covariance matrix. If the GA completed with a sub-optimal solution, these solutions were similar in fitness to the best available solution. Two additional scenarios were considered, with the objective of creating circumstances where the GA may outperform the IO. The first scenario considered an established network, where the optimisation was required to add an additional five stations to an existing five-member network. In the second scenario the optimisation was based only on the uncertainty reduction within a subregion of the domain. The GA was able to find a better solution than the IO under both scenarios, but with only a marginal improvement in the uncertainty reduction. These results suggest that the best use of resources for the network design problem would be spent in improvement of the prior estimates of the flux uncertainties rather than investing these resources in running a complex evolutionary optimisation algorithm. The authors recommend that, if time and computational resources allow, that multiple optimisation techniques should be used as a part of a comprehensive suite of sensitivity tests when performing such an optimisation exercise. This will provide a selection of best solutions which could be ranked based on their utility and practicality.</p

Organizational-Social-Capital, Time and International Family SMEs:An Empirical Study from the East of England

Previous studies on family-SME internationalization have largely focused on what resources are needed to drive an incremental process rather than how resource management occurs in historical time. This paper focuses on the latter, adopting a social capital perspective (capturing both internal, i.e. among family-SME board members, and external, cross border agent dyads, relations) in order to decipher case study data from the East of England. Findings show that it is not the presence or absence of organizational-social-capital that affects family-SME internationalization success but rather its variable use over the years driven by the future pursuit of longevity, not growth. Key within this context is the variable use of the international expertise and management capability of non-family managers in the family SME intra-organizational context. Ultimately this may lead to change and learning that occurs erratically, often including reversals, without causing family-SME progression across a sequence of incremental stages