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New aug-cc-pVnZ-PP-F12 basis sets (n = D, T, Q) for the heavy p-block elements, Ga–Kr, In–Xe, and Tl–Rn, have been developed by augmenting the cc-pVnZ-PP-F12 sets with additional higher angular momentum diffuse functions. These basis sets have been optimized for use in explicitly correlated F12 calculations, and matching auxiliary basis sets for density fitting of conventional and F12 integrals have also been developed. The new sets have been validated with benchmark CCSD(T)-F12b calculations of electron affinities, where an accelerated convergence to the complete basis set limit is evident. The effect of the additional diffuse functions on electron affinities is shown to be comparable to the effect of correlating the outer-core d electrons. [ABSTRACT FROM AUTHOR]

The accuracy and efficiency of molecular quantum chemical calculations depend critically on the basis set used. However, the development of novel basis sets is hindered because much of the literature relies on the use of opaque processes and tools that are not publicly available. We present here BasisOpt, a tool for the automated optimization of basis sets with an easy-to-use framework. It features an open and accessible workflow for basis set optimization that can be easily adapted to almost any quantum chemistry program, a standardized approach to testing basis sets, and visualization of both the optimized basis sets and the optimization process. We provide examples of usage in realistic basis set optimization scenarios where: (i) a density fitting basis set is optimized for He, Ne, and Ar; (ii) the exponents of the def2-SVP basis are re-optimized for a set of molecules rather than atoms; and (iii) a large, almost saturated basis of sp primitives is automatically reduced to (10s5p) while achieving the lowest energy for such a basis set composition. [ABSTRACT FROM AUTHOR]

The aim of this review is to assess the efficacy and safety of using heat and cold therapy for adults with lymphoedema. A multi-database search was undertaken. Only studies which included adults with lymphoedema who were treated with heat or cold therapy reporting any outcome were included. Screening, data extraction, and assessment of bias were undertaken by a single reviewer and verified by a second. Due to the substantial heterogeneity, a descriptive synthesis was undertaken. Eighteen studies were included. All nine studies which assessed the effects of heat-therapy on changes in limb circumference reported a point estimate indicating some reduction from baseline to end of study. Similarly, the five studies evaluating the use of heat-therapy on limb volume demonstrated a reduction in limb volume from baseline to end-of-study. Only four studies reported adverse events of which all were deemed to be minor. Only two studies explored the effects of cold therapy on lymphoedema. Tentative evidence suggests heat-therapy may have some benefit in treating lymphoedema with minimal side effects. However, further high-quality randomised controlled trials are required, with a particular focus on moderating factors and assessment of adverse events. This review highlights the potential benefit that heat therapy may have on reducing limb circumference and volume for adults with lymphoedema. There was no evidence that controlled localised heat therapy was unsafe. The current evidence-base is at a point where no specific clinical recommendations can be made. The use of heat therapy should only be applied as part of a methodologically robust study to treat lymphoedema. [ABSTRACT FROM AUTHOR]

This study examines the state of the post-pandemic academic library job market in the Southeastern region of the United States. This analysis of academic librarian job advertisements collected from 2022 and 2023 reveals that while some new jobs have emerged there is a continued demand for traditional roles, prior work experience and the ALA-accredited master's degree. Diversity, equity, and inclusion are prominent in job advertisements despite some regional political opposition. Remote work options are limited, signaling a nuanced approach to work modality post-pandemic. [ABSTRACT FROM AUTHOR]

New correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements have been developed specifically for use in explicitly correlated F12 calculations. This includes orbital basis sets for valence only (cc-pVnZ-PP-F12, n = D, T, Q) and outer core–valence (cc-pCVnZ-PP-F12) correlation, along with both of these augmented with additional high angular momentum diffuse functions. Matching auxiliary basis sets required for density fitting and resolution-of-the-identity approaches to conventional and F12 integrals have also been optimized. All of the basis sets are to be used in conjunction with small-core relativistic pseudopotentials [Figgen et al., Chem. Phys. 311, 227 (2005)]. The accuracy of the basis sets is determined through benchmark calculation at the explicitly correlated coupled-cluster level of theory for various properties of atoms and diatomic molecules. The convergence of the properties with respect to the basis set is dramatically improved compared to conventional coupled-cluster calculations, with cc-pVTZ-PP-F12 results close to conventional estimates of the complete basis set limit. The patterns of convergence are also greatly improved compared to those observed from the use of conventional correlation consistent basis sets in F12 calculations. [ABSTRACT FROM AUTHOR]

Inequalities related to racial identity are consistently reported across social institutions, not least education, and sport. These inequalities consistently challenge ‘post-race’ narratives that rationalise racism down to individual prejudices and poor decision-making. This paper presents part of the findings from a wider a twelve-month research project commissioned by British University and Colleges Sport (BUCS) to explore race equality. This wider research privileged the voices of non-White students and staff in an exploration of race and equality in British UK university sport. ‘Non-white’ was chosen as a race identifier to focus on Whiteness, the normalised, raceless power that reproduces itself both knowingly and unknowingly, to ensure racial ‘others’ remain subordinate. This paper presents the findings of the student voices. In this study a research team of academic and student researchers explored the experiences of 38 students across five universities. Generating case studies from each university, the data was analysed from an Intersectional and Critical Race Theory perspective. Two core themes relating to negotiating Whiteness were developed from the data analysis which reflected experiences of university sport as predominantly White spaces; ‘Play by the Rules’ and ‘Keep You Guessing’. Racial abuse was subtle, camouflaged in comments and actions that happened momentarily and hence were implausible to capture and evidence. For incidents to be addressed, evidence had to meet a ‘beyond doubt’ standard. Students were required to consciously negotiate racial bias and abuse to ensure they did not provide a justification for abuse. Navigating racialisation and stereotypes, plus White denial, was additional emotional labour for students. This mechanism of silencing the victim served to normalise racism for both the abused and perpetrator. The conclusion explores potential ways of disrupting these mechanisms of Whiteness in placing students’ welfare at the heart of university sport. [ABSTRACT FROM AUTHOR]

Background: Existing evidence suggests that clinician and organisation engagement in research can improve healthcare performance. With the increase in allied health professional (AHP) research activity, it is imperative for healthcare organisations, clinicians, managers, and leaders to understand research engagement specifically within allied health fields. This systematic review aims to examine the value of research engagement by allied health professionals and organisations on healthcare performance. Methods: This systematic review had a two-stage search strategy. Firstly, the papers from a previous systematic review examining the effect of research engagement in healthcare were screened to identify papers published pre-2012. Secondly, a multi-database search was used to conduct a re-focused update of the previous review, focusing specifically on allied health to identify publications from 2012–2021. Studies which examined the value of allied health research engagement on healthcare performance were included. All stages of the review were conducted by two reviewers independently. Each study was assessed using the appropriate Joanna Briggs Institute critical appraisal tool. A narrative synthesis was completed to analyse the similarities and differences between and within the different study types. Results: Twenty-two studies were included, comprising of mixed research designs, of which six were ranked as high importance. The findings indicated that AHP research engagement appears related to positive findings in improvements to processes of care. The review also identified the most common mechanisms which may link research engagement with these improvements. Discussion: This landmark systematic review and narrative synthesis suggests value in AHP research engagement in terms of both processes of care and more tentatively, of healthcare outcomes. While caution is required because of the lack of robust research studies, overall the findings support the agenda for growing AHP research. Recommendations are made to improve transparent reporting of AHP research engagement and to contribute essential evidence of the value of AHP research engagement. Trial registration: This systematic review protocol was registered with the international prospective register of systematic reviews, PROSPERO (registration number CRD42021253461). [ABSTRACT FROM AUTHOR]

Background: Existing evidence suggests that clinician and organisation engagement in research can improve healthcare performance. With the increase in allied health professional (AHP) research activity, it is imperative for healthcare organisations, clinicians, managers, and leaders to understand research engagement specifically within allied health fields. This systematic review aims to examine the value of research engagement by allied health professionals and organisations on healthcare performance. Methods: This systematic review had a two-stage search strategy. Firstly, the papers from a previous systematic review examining the effect of research engagement in healthcare were screened to identify papers published pre-2012. Secondly, a multi-database search was used to conduct a re-focused update of the previous review, focusing specifically on allied health to identify publications from 2012–2021. Studies which examined the value of allied health research engagement on healthcare performance were included. All stages of the review were conducted by two reviewers independently. Each study was assessed using the appropriate Joanna Briggs Institute critical appraisal tool. A narrative synthesis was completed to analyse the similarities and differences between and within the different study types. Results: Twenty-two studies were included, comprising of mixed research designs, of which six were ranked as high importance. The findings indicated that AHP research engagement appears related to positive findings in improvements to processes of care. The review also identified the most common mechanisms which may link research engagement with these improvements. Discussion: This landmark systematic review and narrative synthesis suggests value in AHP research engagement in terms of both processes of care and more tentatively, of healthcare outcomes. While caution is required because of the lack of robust research studies, overall the findings support the agenda for growing AHP research. Recommendations are made to improve transparent reporting of AHP research engagement and to contribute essential evidence of the value of AHP research engagement. Trial registration: This systematic review protocol was registered with the international prospective register of systematic reviews, PROSPERO (registration number CRD42021253461). [ABSTRACT FROM AUTHOR]

Background: Existing evidence suggests that clinician and organisation engagement in research can improve healthcare performance. With the increase in allied health professional (AHP) research activity, it is imperative for healthcare organisations, clinicians, managers, and leaders to understand research engagement specifically within allied health fields. This systematic review aims to examine the value of research engagement by allied health professionals and organisations on healthcare performance. Methods: This systematic review had a two-stage search strategy. Firstly, the papers from a previous systematic review examining the effect of research engagement in healthcare were screened to identify papers published pre-2012. Secondly, a multi-database search was used to conduct a re-focused update of the previous review, focusing specifically on allied health to identify publications from 2012–2021. Studies which examined the value of allied health research engagement on healthcare performance were included. All stages of the review were conducted by two reviewers independently. Each study was assessed using the appropriate Joanna Briggs Institute critical appraisal tool. A narrative synthesis was completed to analyse the similarities and differences between and within the different study types. Results: Twenty-two studies were included, comprising of mixed research designs, of which six were ranked as high importance. The findings indicated that AHP research engagement appears related to positive findings in improvements to processes of care. The review also identified the most common mechanisms which may link research engagement with these improvements. Discussion: This landmark systematic review and narrative synthesis suggests value in AHP research engagement in terms of both processes of care and more tentatively, of healthcare outcomes. While caution is required because of the lack of robust research studies, overall the findings support the agenda for growing AHP research. Recommendations are made to improve transparent reporting of AHP research engagement and to contribute essential evidence of the value of AHP research engagement. Trial registration: This systematic review protocol was registered with the international prospective register of systematic reviews, PROSPERO (registration number CRD42021253461). [ABSTRACT FROM AUTHOR]

Incremental prediction of aggression from callous–unemotional (CU) traits is well established, but cross-cultural replication and studies of young children are needed. Little is understood about the contribution of CU traits in children who are already aggressive. We addressed these issues in prospective studies in the United Kingdom and Colombia. In a UK epidemiological cohort, CU traits and aggression were assessed at age 3.5 years, and aggression at 5.0 years by mothers (N = 687) and partners (N = 397). In a Colombian general population sample, CU traits were assessed at age 3.5 years and aggression at 3.5 and 5.0 years by mother report (N = 220). Analyses consistently showed prediction of age-5.0 aggression by age-3.5 CU traits controlling for age-3.5 aggression. Associations between age-3.5 CU traits and age-5.0 aggression were moderated by aggression at 3.5 years, with UK interaction terms, same informant, β =.07 p =.014 cross-informant, β =.14 p =.002, and in Colombia, β =.09 p =.128. The interactions arose from stronger associations between CU traits and later aggression in those already aggressive. Our findings with preschoolers replicated across culturally diverse settings imply a major role for CU traits in the maintenance and amplification of already established aggression, and cast doubt on their contribution to its origins. [ABSTRACT FROM AUTHOR]

Hypersonic boundary-layer instability disturbance and transition experiments were performed in the Air Force Research Laboratory Mach-6 Ludwieg Tube on a 1-m-long ogive-cylinder model with interchangeable nose-tip geometries of varying ogive radii and nose bluntnesses. Boundary-layer disturbances were measured via focused laser differential interferometry, surface-mounted pressure sensors, and high-speed schlieren videography at unit Reynolds numbers ranging from 3.4×106 to 13.6×106 m-1. Three primary disturbance structures were observed that were dependent on ogive radius and nose bluntness. Each disturbance structure exhibits unique characteristics that are closely tied to the leading-edge geometry of the model. The addition of nose bluntness is shown to have an overall delay in transition onset, and a possible blunt nose transition reversal is observed as bluntness is further increased. It is also shown that the effects of the ogive radius in addition to nose bluntness alter the flow instability disturbance and transition behaviors and are likely tied to a modification of the entropy layer structure. A novel curvature-based Reynolds number is proposed that successfully correlates the effects of multiple leading-edge radii of curvature to dominant downstream boundary-layer disturbances and transition onset locations. [ABSTRACT FROM AUTHOR]

We establish the mixing property for a family of Lebesgue measure preserving toral maps composed of two piecewise linear shears, the first of which is non-monotonic. The maps serve as a basic model for the ‘stretching and folding’ action in laminar fluid mixing, in particular flows where boundary conditions give rise to non-monotonic flow profiles. The family can be viewed as the parameter space between two well-known systems, Arnold’s Cat Map and a map due to Cerbelli and Giona, both of which possess finite Markov partitions and straightforward to prove mixing properties. However, no such finite Markov partitions appear to exist for the present family, so establishing mixing properties requires a different approach. In particular, we follow a scheme of Katok and Strelcyn, proving strong mixing properties with respect to the Lebesgue measure on two open parameter spaces. Finally, we comment on the challenges in extending these mixing windows and the potential for using the same approach to prove mixing properties in similar systems. [ABSTRACT FROM AUTHOR]

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ- (DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The-PP sets have been developed for use with smallcore PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-orderDKHfor 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements. [ABSTRACT FROM AUTHOR]

New, efficient schemes for the prescreening and evaluation of integrals over effective core potentials (ECPs) are presented. The screening is shown to give a rigorous, and close bound, to within on average 10% of the true value. A systematic rescaling procedure is given to reduce this error to approximately 0.1%. This is then used to devise a numerically stable recursive integration routine that avoids expensive quadratures. Tests with coupled clusters with single and double excitations and perturbative triple calculations on small silver clusters demonstrate that the new schemes show no loss in accuracy, while reducing both the power and prefactor of the scaling with system size. In particular, speedups of roughly 40 times can be achieved compared to quadrature-based methods. [ABSTRACT FROM AUTHOR]

We use the emulation framework CosmoPower to construct and publicly release neural network emulators of cosmological observables, including the cosmic microwave background (CMB) temperature and polarization power spectra, matter power spectrum, distance-redshift relation, baryon acoustic oscillation (BAO) and redshift-space distortion (RSD) observables, and derived parameters. We train our emulators on Einstein–Boltzmann calculations obtained with high-precision numerical convergence settings, for a wide range of cosmological models including ΛCDM, w CDM, ΛCDM +  N eff, and ΛCDM + Σ m ν. Our CMB emulators are accurate to better than 0.5 per cent out to ℓ = 104, which is sufficient for Stage-IV data analysis, and our P (k) emulators reach the same accuracy level out to |$k=50 \, \, \mathrm{Mpc}^{-1}$|⁠ , which is sufficient for Stage-III data analysis. We release the emulators via an online repository (CosmoPower Organisation), which will be continually updated with additional extended cosmological models. Our emulators accelerate cosmological data analysis by orders of magnitude, enabling cosmological parameter extraction analyses, using current survey data, to be performed on a laptop. We validate our emulators by comparing them to class and camb and by reproducing cosmological parameter constraints derived from Planck TT, TE, EE, and CMB lensing data, as well as from the Atacama Cosmology Telescope Data Release 4 CMB data, Dark Energy Survey Year-1 galaxy lensing and clustering data, and Baryon Oscillation Spectroscopic Survey Data Release 12 BAO and RSD data. [ABSTRACT FROM AUTHOR]

A cone-cylinder-flare model with sharp and blunt nosetips was tested at the AFRL Mach-6 Ludwieg Tube at a 0 ∘ angle of attack. Surface-pressure fluctuation measurements, high-speed schlieren images, and surface-heat-transfer measurements were taken to study instability and transition as related to an axisymmetric separation bubble downstream of each nosetip. Three nosetip radii were tested, nominally sharp (0.1 mm), 1 mm, and 5 mm. Time-averaged schlieren imagery revealed a smaller bubble for the sharp and 1 mm nosetips than for the 5 mm nosetip. Heat flux measurements revealed streamwise streaks downstream of reattachment that increased in prominence with increasing nosetip bluntness. Surface pressure measurements and high-speed schlieren images include fluctuations below 100 kHz that traverse downstream in the shear layer and the reattached boundary layer for all three nose radii. Wisp-like structures similar to those seen with other blunt geometries were observed traveling downstream in the shear layer over the bubble for the 5 mm nosetip. Nosetip bluntness resulted in delayed transition relative to the sharp tip, with the effect being more significant for the 5 mm nose than for the 1 mm nosetip. [ABSTRACT FROM AUTHOR]

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga-Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of the spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional augcc- pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons. [ABSTRACT FROM AUTHOR]

Current prospective reports suggest a pandemic-related increase in adolescent mental health problems. We examine whether age-related change over 11–14 years accounts for this increase. Mothers and adolescents in a UK-based birth cohort (Wirral Child Health and Development Study; WCHADS; N = 737) reported on adolescent depression and behavioural problems pre-pandemic (December 2019–March 2020), mid-pandemic (June 2020–March 2021) and late pandemic (July 2021–March 2022). Analysis used repeated measures models for over-dispersed Poisson counts with an adolescent-specific intercept with age as a time-varying covariate. Maturational curves for girls, but not for boys, showed a significant increase in self-reported depression symptoms over ages 11–14 years. Behavioural problems decreased for both. After adjusting for age-related change, girls’ depression increased by only 13% at mid-pandemic and returned to near pre-pandemic level at late pandemic (mid versus late – 12%), whereas boys’ depression increased by 31% and remained elevated (mid versus late 1%). Age-adjusted behavioural problems increased for both (girls 40%, boys 41%) and worsened from mid- to late pandemic (girls 33%, boys 18%). Initial reports of a pandemic-related increase in depression in young adolescent girls could be explained by a natural maturational rise. In contrast, maturational decreases in boys’ depression and both boys’ and girls’ behavioural problems may mask an effect of the pandemic. [ABSTRACT FROM AUTHOR]

With efforts to restore large mammal populations following extirpations, it is vital to quantify how they are impacted by human activities and gain insights into population dynamics in relation to conservation goals. Our objective was to characterize cause-specific mortality of black bears (Ursus americanus) throughout their range. We first quantified cause-specific mortality for 247 black bears in one harvested and two non-harvested populations. We then simulated a small recolonizing population with and without anthropogenic mortality. Lastly, we conducted a meta-analysis of all published black bear mortality studies throughout North America (31 studies of 2630 bears). We found anthropogenic mortality was greater than natural mortality, non-harvest anthropogenic mortality (e.g. poaching, defense of property, etc.) was greater in non-harvested populations, and harvesting was one of the major causes of mortality for bears throughout their range. Our simulation indicated that removing anthropogenic mortality increased population size by an average of 23% in 15 years. We demonstrated that bears are exposed to high levels of anthropogenic mortality, and the potential for human activities to slow population growth in expanding populations. Management and conservation of wide-ranging mammals will depend on holistic strategies that integrate ecological factors with socio-economic issues to achieve successful conservation and coexistence. [ABSTRACT FROM AUTHOR]

Background: Musculoskeletal (MSK) pain from the five most common presentations to primary care (back, neck, shoulder, knee or multi-site pain), where the majority of patients are managed, is a costly global health challenge. At present, first-line decision-making is based on clinical reasoning and stratified models of care have only been tested in patients with low back pain. We therefore, examined the feasibility of; a) a future definitive cluster randomised controlled trial (RCT), and b) General Practitioners (GPs) providing stratified care at the point-of-consultation for these five most common MSK pain presentations. Methods: The design was a pragmatic pilot, two parallel-arm (stratified versus non-stratified care), cluster RCT and the setting was 8 UK GP practices (4 intervention, 4 control) with randomisation (stratified by practice size) and blinding of trial statistician and outcome data-collectors. Participants were adult consulters with MSK pain without indicators of serious pathologies, urgent medical needs, or vulnerabilities. Potential participant records were tagged and individuals sent postal invitations using a GP point-of-consultation electronic medical record (EMR) template. The intervention was supported by the EMR template housing the Keele STarT MSK Tool (to stratify into low, medium and high-risk prognostic subgroups of persistent pain and disability) and recommended matched treatment options. Feasibility outcomes included exploration of recruitment and follow-up rates, selection bias, and GP intervention fidelity. To capture recommended outcomes including pain and function, participants completed an initial questionnaire, brief monthly questionnaire (postal or SMS), and 6-month follow-up questionnaire. An anonymised EMR audit described GP decision-making. Results: GPs screened 3063 patients (intervention = 1591, control = 1472), completed the EMR template with 1237 eligible patients (intervention = 513, control = 724) and 524 participants (42%) consented to data collection (intervention = 231, control = 293). Recruitment took 28 weeks (target 12 weeks) with > 90% follow-up retention (target > 75%). We detected no selection bias of concern and no harms identified. GP stratification tool fidelity failed to achieve a-priori success criteria, whilst fidelity to the matched treatments achieved "complete success". Conclusions: A future definitive cluster RCT of stratified care for MSK pain is feasible and is underway, following key amendments including a clinician-completed version of the stratification tool and refinements to recommended matched treatments. Trial registration: Name of the registry: ISRCTN. Trial registration number: 15366334. Date of registration: 06/04/2016. [ABSTRACT FROM AUTHOR]

This article draws on the Algerian regimes of Chadli Benjedid and Abdelaziz Bouteflika to critically evaluate Steven Levitsky and Lucan Way's dimension of linkage. The paper shows that, despite the intensification of the country's ties to the European Union (EU) from one regime to the other, the willingness and ability of Brussels to put democratizing pressure on Algiers decreased rather than increased. This development challenges Levitsky and Way's thesis and the importance they place on linkage in relation to their other dimensions of leverage and organizational power. The article concludes that: strengthening linkage does not always result in greater EU or Western democratizing pressure; the balance of importance Levitsky and Way strike between their dimensions is open to question; and, the EU has grown less willing to press for political change in Algeria. [ABSTRACT FROM AUTHOR]

Management prescriptions for species of conservation concern often focus on creating appropriate habitat conditions, but the spatial scales over which these actions are applied can potentially impact their success. In north‐western Europe, preventing further loss of lowland heathland through successional changes often involves the mechanical removal of vegetation, creating large blocks of open homogenous habitat. We investigate the influence of this broad‐scale habitat management on a heathland specialist, the adder Vipera berus. By deploying temperature loggers and Plasticine adder models in heathland areas with and without complex vegetation cover, we show that (1) cleared areas lack both the temperature variation adders need to thermoregulate effectively and suitable refuges from dangerously high summer temperatures, and (2) attacks by dogs and trampling by grazing livestock are significantly more frequent in cleared areas and closer to footpaths. Habitat management strategies that retain some structural complexity of vegetation within cleared areas, and diverting footpaths away from cleared areas and/or strategic placement of barrier hedging around these areas could potentially reduce the exposure of adders to high predation risk and thermal extremes. [ABSTRACT FROM AUTHOR]

Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, cc-pwCVnZ-PP, aug-cc-pVnZ-PP, and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Mo\ller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the second-order Mo\ller-Plesset perturbation theory correlation energy, for a test set of small to medium sized molecules, indicate that the density fitting error when utilizing these sets is negligible at three to four orders of magnitude smaller than the orbital basis set incompleteness error. [ABSTRACT FROM AUTHOR]

Correlation consistent basis sets have been optimized for accurately describing core-core and core-valence correlation effects with explicitly correlated F12 methods. The new sets, denoted cc-pCVnZ-F12 (n=D, T, Q) and aug-cc-pCF12VnZ (n=D, T, Q, 5), were developed by augmenting the cc-pVnZ-F12 and aug-cc-pVnZ families of basis sets with additional functions whose exponents were optimized based on the difference between all-electron and valence-electron correlation energies. The number of augmented functions added is fewer, in general, than in the standard cc-pCVnZ and cc-pwCVnZ families of basis sets. Optimal values of the geminal Slater exponent for use with these basis sets in MP2-F12 calculations are presented and are also recommended for CCSD-F12b calculations. Auxiliary basis sets for use in the resolution of the identity approximation in explicitly correlated calculations have also been optimized and matched to the new cc-pCVnZ-F12 series of orbital basis sets. The cc-pCVnZ-F12 basis sets, along with the new auxiliary sets, were benchmarked in CCSD(T)-F12b calculations of spectroscopic properties on a series of homo- and heteronuclear first and second row diatomic molecules. Comparing the effects of correlating the outer core electrons in these molecules with those from conventional CCSD(T) at the complete basis set limit, which involved calculations with new cc-pCV6Z basis sets for the second row elements that were also developed in the course of this work, it is observed that the F12 values are reasonably well converged already at just the triple-ζ level. [ABSTRACT FROM AUTHOR]

Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficients that are optimal for molecular systems containing first row elements differ from those optimized for second row analogs, hence values optimized for a combined set of first and second row systems are also presented. The new coefficients are shown to produce excellent results in both Schwenke-style and equivalent power-law-based two-point CBS extrapolations, with the MP2-F12/cc-pV(D,T)Z-F12 extrapolations producing an average error of just 0.17 mEh with a maximum error of 0.49 for a collection of 23 small molecules. The use of larger basis sets, i.e., cc-pV(T,Q)Z-F12 and aug-cc-pV(Q,5)Z, in extrapolations of the MP2-F12 correlation energy leads to average errors that are smaller than the degree of confidence in the reference data (∼0.1 mEh). The latter were obtained through use of very large basis sets in MP2-F12 calculations on small molecules containing both first and second row elements. CBS limits obtained from optimized coefficients for conventional MP2 are only comparable to the accuracy of the MP2-F12/cc-pV(D,T)Z-F12 extrapolation when the aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z basis sets are used. The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. The use of larger basis sets in the CCSD-F12b extrapolations produces correlation energies with accuracies exceeding the confidence in the reference data (also obtained in large basis set F12 calculations). It is demonstrated that the use of the 3C(D) Ansatz is preferred for MP2-F12 CBS extrapolations. Optimal values of the geminal Slater exponent are presented for the diagonal, fixed amplitude Ansatz in MP2-F12 calculations, and these are also recommended for CCSD-F12b calculations. [ABSTRACT FROM AUTHOR]

The results of density fitting and local approximations applied to the calculation of transition metal–ligand binding energies using second order Mo\ller–Plesset perturbation theory are reported. This procedure accurately reproduces counterpoise corrected binding energies from the canonical method for a range of test complexes. While counterpoise corrections for basis set superposition error are generally small, this procedure can be time consuming, and in some cases gives rise to unphysical dissociation of complexes. In circumventing this correction, a local treatment of electron correlation offers major efficiency savings with little loss of accuracy. The use of density fitting for the underlying Hartree–Fock calculations is also tested for sample Ru complexes, leading to further efficiency gains but essentially no loss in accuracy. [ABSTRACT FROM AUTHOR]

Auxiliary basis sets for density fitting second-order Mo\ller-Plesset perturbation theory (DF-MP2) have been optimized for use with the triple-ζ nonrelativistic all-electron correlation consistent orbital basis sets, cc-pVTZ-NR and aug-cc-pVTZ-NR, for the 3d elements Sc–Zn. The relative error in using these auxiliary basis sets is found to be around four orders of magnitude smaller than that from utilizing triple-ζ orbital basis sets rather than corresponding quadruple-ζ basis sets, in calculation of the correlation energy for a test set of 54 small to medium sized transition metal complexes. [ABSTRACT FROM AUTHOR]

In this paper, we investigate a carbon nanotorus as a caged molecular structure interacting with an atom. Assuming that the atom is located along the central axis perpendicular to the torus, the interaction energy of the system is determined using the continuum approximation together with the Lennard-Jones potential. This approach avoids the intensive computational calculations that are involved in other modelling approaches. Numerical results are presented in terms of dimensionless variables. The results show that the optimal major radius of the torus has a linear relationship with its minor radius when the atom is symmetrically situated along the torus axis. When the atom is offset from this axis, the minimum energy location shifts away from the centre as the ratio of the major and minor radii exceeds the value of 0.90. Finally, the oscillatory behaviour for the carbon atom is investigated. Our findings predict a novel nano-oscillator which can produce frequencies in the gigahertz range. [ABSTRACT FROM AUTHOR]

In reviewing the books of Mathilde von Bülow (2016), Liat Kozma (2017), and Odile Moreau and Stuart Schaar (2016), this review article makes a series of important observations on trans—Mediterranean relations. Along with the longevity of Europe's concerns over migration and migrants from North Africa and the wider Middle East, and the parallels between France and Britain's treatment of their colonised populations and domestic minorities, it notes the opportunities for anti-colonial resistance generated by the imperial powers' classification of individuals, groups and organisations operating in and out of their respective Mediterranean territories. [ABSTRACT FROM AUTHOR]

Background: Inhibitory control training and working memory training are 2 cognitive interventions that have been considered for alcohol use disorder (AUD). Existing studies have typically relied on small samples that preclude the evaluation of small effects. Crowdsourcing is a sampling method that can address these limitations by effectively and efficiently recruiting large samples with varying health histories. This study tested the feasibility and acceptability of delivering cognitive training interventions via crowdsourcing. Methods: Participants with AUD were recruited from the crowdsourcing website Amazon Mechanical Turk (mTurk) (ClinicalTrials.gov; NCT03438539). Following completion of a baseline survey, participants were randomized to an inhibitory control, working memory, or control training condition. Participants were asked to complete training tasks daily over a 2‐week period. Follow‐up assessments evaluating acceptability measures and alcohol and soda consumption were completed immediately following and 2 weeks after training. Results: Response rates were satisfactory over the 2‐week intervention period (65% of training tasks completed), and performance on training tasks was consistent with expected effects. A majority of participants indicated that they were satisfied with the study procedures (94.6%), would participate again (97.4%), and would consider incorporating the training task in their daily life (81.1%). Modest reductions in alcohol consumption were observed (e.g., 0.5 drinking day/wk), primarily in the inhibitory control group, and these effects were selective to alcohol use and did not extend to soda consumption. Conclusions: These findings demonstrate the feasibility and acceptability of utilizing crowdsourcing methods for interventions development. Such a demonstration helps establish the crowdsourcing setting for future large sample studies testing novel interventions for AUD and other substance use disorders. [ABSTRACT FROM AUTHOR]

Case: A 32-year-old right-handed surgeon presented with a history of intermittent pain at the right medial epicondyle, a mild Tinel's sign, and dysesthesia in the ulnar nerve distribution. Dynamic ultrasound demonstrated a hypertrophic anconeus epitrochlearis bilaterally, and chronic irritation of the ulnar nerve. Anterior release with myectomy of the accessory muscle was performed. No compressive symptoms were present at 1-year follow-up. Conclusions: The anconeus epitrochlearis is an often-underappreciated cause of ulnar nerve compression that can lead to significant functional impairment. Dynamic ultrasound is an excellent diagnostic modality, and anterior release with myectomy provides durable relief with minimal downtime. [ABSTRACT FROM AUTHOR]

The Arab uprisings' failure to bring about either the scale or type of political change in the Maghreb that it initially seemed to promise belies the significance of its impact on the region. While Algeria, Mauritania and Morocco continue to be ruled by the same competitive authoritarian regimes that held power when the protests began, they, and the new governments in Tunisia and Libya, must now negotiate an altered and more dangerous security environment than before. The unsettling of Tunisia's security apparatus and the outbreak of full-blown civil war in Libya have created new opportunities for terror and criminal groups to thrive and expand. The primary aim of this special issue is to chart and explain many of the critical changes in the Maghreb's security environment that have occurred as a result of the Arab Spring. Each of the articles collected here identifies and analyses at least one important security issue in one or more Maghreb country as well as explain how that issue has emerged in response to or been affected by the Arab Spring. [ABSTRACT FROM AUTHOR]

This article argues that Morocco's competitive authoritarian regime is more resilient today in certain key respects than it was when the Arab Spring began. Drawing on Levitsky and Way's dimension of organisational power, the article contends the regime was sufficiently unnerved by the unrest to resort to the use of high intensity coercion as part of its response to the 20 February Movement. The article maintains that, in employing this force successfully, the regime has turned the protests into an important source of non-material cohesion for its security apparatus and thereby enhanced its ability to defend itself from similar challenges in the future. [ABSTRACT FROM AUTHOR]

This article contributes to the Global International Relations project by critically evaluating the roles ascribed to Europe and the EU by Levitsky and Way in their model for explaining regime transitions. Focusing primarily on their international dimensions of linkage and leverage, it assesses both the normative geopolitical underpinnings and explanatory power of their thesis, drawing on the North African cases of Tunisia and Mauritania at the start of the Arab Spring to illustrate and substantiate its observations and arguments. It concludes that the EU's failure to discipline either country's competitive authoritarian regime raises important questions about the validity of the privileged role in which they cast Europe. [ABSTRACT FROM AUTHOR]

Background: Anti‐Mullerian hormone (AMH) is currently used in several species as an indicator of the number of antral and pre‐antral follicles within the ovaries. Currently, there is some uncertainty on the precision of a single AMH test for detecting the presence of ovarian tissue in prepubertal, pubertal and spayed bitches. The purpose of this study was to investigate the specificity of AMH levels determined using the Gen II AMH ELISA to detect the presence or absence of ovarian tissue in bitches of varying ages. Methods: From a large cohort of dogs located at an animal shelter, 36 bitches were assigned to three age groups (< 6 months; 6–18 months and > 2 years of age) plus a group of six spayed bitches. Results: AMH was below the detectable limit for each spayed bitch (< 0.010 ng/mL) and for 9/10 intact bitches aged less than 6 months. AMH levels were therefore significantly different for these two groups compared with older intact bitches (6–18 months, 0.302 ± 0.135 ng/mL; > 2 years, 0.237 ± 0.210 ng/mL). AMH was undetectable in two intact bitches aged > 2 years of age, which gave a sensitivity of 82% in that group. Overall, the sensitivity of the test was 90% for all bitches aged over 6 months, which highlights that a small percentage of intact females will be incorrectly diagnosed as having no ovarian tissue. Conclusion: AMH testing had very low sensitivity in bitches aged less than 6 months and thus it is advisable to delay testing in very young bitches. [ABSTRACT FROM AUTHOR]

Reports on the history of the Clan Ian Mor (Clan Donald South) and its split into two quarreling branches after the death of its leader Sorley Boy MacDonnell. Background of Clan Ian Mor; Antrim (Irish) and Dunyveg (Scottish) branches; Causes of the rift; Inability to forge a common policy towards the London and Edinburgh regimes; Demise of Clan Ian Mor as a political and military force.

Classical biological control for the management of floating invasive plants has been highly successful in South Africa. However, restoring ecosystem services has been compromised by a new suite of submerged invasive plants. This study proposes that biological control of floating invasive macrophytes acts as a catalyst in a regime shift between floating and submerged invasive plant dominance. Regime shifts are large and sudden changes in the structure and functioning of ecosystems. The proposed shift is driven by the rapid decomposition of floating plants and subsequent increase in availability of nutrients and light. A mesocosm experiment explored the effect of biological control on floating Pistia stratiotes L. (Araceae) upon the growth of invasive submerged Egeria densa Planch. (Hydrocharitaceae), and native submerged plant species of the same family; Lagarosiphon major (Ridl.) Moss (Hydrocharitaceae). The results revealed a cascade effect of biological control of P. stratiotes on the availability of nitrogen, resulting in increased relative growth rates and invasive capacity for E. densa. In contrast, the native L. major could not compete with healthy or damaged P. stratiotes. These findings highlight the vulnerability of South African freshwater systems to submerged plant invasions and demonstrate the importance of a more holistic approach to invasive plant management. [ABSTRACT FROM AUTHOR]

Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedied by placing a small number of functions in the region between molecules in the complex. We present compact sets of optimised midbond functions for a range of complexes involving noble gases, alkali metals and small molecules for use in high accuracy coupled -cluster calculations, along with a more robust procedure for their optimisation. It is shown that excellent results are possible with double-zeta quality orbital basis sets when a few midbond functions are added, improving both the interaction energy and the equilibrium bond lengths of a series of noble gas dimers by 47% and 8%, respectively. When used in conjunction with explicitly correlated methods, near complete basis set limit accuracy is readily achievable at a fraction of the cost that using a large basis would entail. General purpose auxiliary sets are developed to allow explicitly correlated midbond function studies to be carried out, making it feasible to perform very high accuracy calculations on weakly bound complexes. [ABSTRACT FROM AUTHOR]

The aim of this article is to critically assess Joseph Nye’s claims about student exchange programmes by examining the impact of Morocco’s educational relationship with the EU on the kingdom’s political development during and since the Arab Spring. Nye maintains that such schemes are important sources of soft power which Western countries can use to promote their values - including that of democracy - in the societies of the visiting students. Despite tens of thousands of its citizens enrolling in European universities each year, however, Morocco is scarcely any more democratic today than it was when the Arab Spring began. The article considers what the country’s non-democratisation means for the EU’s soft power and this facet of Nye’s thesis. [ABSTRACT FROM AUTHOR]

Geometry parameters, vibrational frequencies, heats of formation, bond dissociation energies, cohesive energies, and selected fluoride affinities (difluorides) are predicted for the late alkaline earth (Sr, Ba, and Ra) oxides, fluorides, chlorides, and hydroxides at the coupled cluster theory CCSD(T) level. Additional corrections (scalar relativistic and pseudopotential corrections, vibrational zero-point energies, and atomic spin-orbit effects) were included to accurately calculate the total atomization energies and heats of formation following the Feller-Peterson-Dixon methodology. The calculated values are compared to the experimental data where available. In some cases, especially for Ra compounds, there are no experimental results, or the experimental energetics and geometries are not reliable or have very large error bars. All of the Sr, Ba, and Ra difluorides, dichlorides, and dihydroxides are bent structures with the OMO bond angles decreasing going down the group. The cohesive energies of bulk Be dihalides are predicted to be quite low, while those of Ra are relatively large. The fluoride affinities show that the difluorides are moderately strong Lewis acids and that such trifluorides may form under the appropriate experimental conditions. [ABSTRACT FROM AUTHOR]

There are many fluid flow problems involving geometries for which a nonorthogonal curvilinear coordinate system may be the most suitable. To the authors’ knowledge, the Navier–Stokes equations for an incompressible fluid formulated in terms of an arbitrary nonorthogonal curvilinear coordinate system have not been given explicitly in the literature in the simplified form obtained herein. The specific novelty in the equations derived here is the use of the general Laplacian in arbitrary nonorthogonal curvilinear coordinates and the simplification arising from a Ricci identity for Christoffel symbols of the second kind for flat space. Evidently, however, the derived equations must be consistent with the various general forms given previously by others. The general equations derived here admit the well-known formulae for cylindrical and spherical polars, and for the purposes of illustration, the procedure is presented for spherical polar coordinates. Further, the procedure is illustrated for a nonorthogonal helical coordinate system. For a slow flow for which the inertial terms may be neglected, we give the harmonic equation for the pressure function, and the corresponding equation if the inertial effects are included. We also note the general stress boundary conditions for a free surface with surface tension. For completeness, the equations for a compressible flow are derived in an appendix. [ABSTRACT FROM AUTHOR]