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In 2013, the World Health Organisation (WHO) updated the recommendations for micronutrient deficiency correction in hospitalised under‐5 children with complicated severe acute malnutrition (SAM). This study aimed to describe the micronutrient deficiency correction practices in relation to WHO 2013 recommendations. Data from medical records of under‐5 children admitted for SAM management at two hospitals in South Africa and three tertiary hospitals in Ghana were extracted. Micronutrient correction practices were compared to the WHO 2013 recommendations by considering the dosage, timing of micronutrient supplementation (vitamin A, iron and folic acid) and therapeutic feeds administered. In total, 723 medical records were included. Nearly half (48.3%) of the children received at least one of the studied micronutrients as a supplement. Vitamin A was supplemented in 27.4% of the children, while iron and folic acid were supplemented in 9.5% and 34.9%, respectively. Among the children who received vitamin A, 60.1% received the first dose on Day 1 of admission. Also, 46.4% of the iron‐supplemented children received iron within the first week of admission. Vitamin A, iron and folic acid were administered within the dose range of 100,000–180,000 IU, 3.1–7.7 mg per kg per day, and 3–5 mg per day, respectively. Additionally, 71.7% of the children reportedly received therapeutic feeds that met WHO recommendations. The micronutrient deficiency correction practices regarding dose and timing differed from the 2013 WHO guidelines. Qualitative studies investigating the reasons for the disparities are recommended. Key messages: Vitamin A supplementation practice among infants and children under 5 years of age hospitalised with complicated severe acute malnutrition (SAM) was not fully based on the World Health Organisation (WHO) 2013 recommendations in some hospitals in Ghana and South Africa. High doses of vitamin A were given irrespective of the therapeutic feeds administered and the presence of deficiency signs.Iron and folic acid supplementation did not follow WHO guidelines for the treatment of complicated SAM in under‐5 children.Higher doses than recommended for both micronutrients were observed. Iron supplementation started in the initial phase of treatment (first week of admission). [ABSTRACT FROM AUTHOR]

Through this paper, the authors propose using the quantum cluster equilibrium (QCE) theory to reinvestigate ammonia clusters in the liquid phase. The ammonia clusters from size monomer to hexadecamer were considered to simulate the liquid ammonia in this approach. The clusterset used to model the liquid ammonia is an ensemble of different structures of ammonia clusters. After studious research of the representative configurations of ammonia clusters through the cluster research program ABCluster, the configurations have been optimized at the MN15/6‐31++G(d,p) level of theory. These optimizations lead to geometries and frequencies as inputs for the Peacemaker code. The QCE study of this molecular system permits us to get the liquid phase populations in a temperature range of 190–260 K, covering the temperatures from the melting point to the boiling point. The results show that the population of liquid ammonia comprises mainly the ammonia hexadecamer followed by pentadecamer, tetradecamer, and tridecamer. We noted that the small‐sized ammonia clusters do not contribute to the population of liquid ammonia. In addition, the thermodynamic properties, such as heat of vaporization, heat capacity, entropy, enthalpy, and free energies, obtained by the QCE theory have been compared to the experiment given some relatively good agreements in the gas phase and show considerable discrepancies in liquid phase except the density. Finally, based on the predicted population, we calculated the infrared spectrum of liquid ammonia at 215 K temperature. It comes out that the calculated infrared spectrum qualitatively agrees with the experiment. [ABSTRACT FROM AUTHOR]

The growing interest in synthesizing electrochemically active organic ligands stems from extensive reports highlighting the applications of redox‐active organic molecules. These molecules play a crucial role in capturing and converting CO2 into valuable organic compounds, including carbonates used as solvents in lithium batteries. In this study, we present an electrochemical investigation of two chalcone derivatives, referred to as (1) and (2). We explored the influence of different solvent systems, specifically acetonitrile and dimethyl sulfoxide, on the reduction potential of these chalcones. The reported chalcone derivatives were characterized using various analytical techniques, including UV/Visible spectroscopy, Fourier Transform Infrared spectroscopy, Proton and Carbon‐13 nuclear magnetic resonance, as well as mass spectrometry. The characterization of the reported chalcones, exhibiting properties of both β‐diketones and 2‐hydroxyphenones, is underscored by a density functional theory (DFT) study of chalcones (1) and (2). This research establishes a correlation between the energies calculated through DFT and the experimental reduction potentials of chalcones (1) and (2), in comparing them with a series of β‐diketones and 2‐hydroxyphenones. [ABSTRACT FROM AUTHOR]

A 7‐month‐old male French bulldog was referred for abnormal mentation and gait. Physical examination revealed a dome shaped calvarium and persistent bregmatic fontanelle. Neurological examination revealed proprioceptive ataxia, pelvic limb paraparesis and strabismus with moderate ventriculomegaly, thinning of the cerebral parenchyma, and widened cerebral sulci on magnetic resonance imaging. Masses were identified in the region of the thyroid, which appeared heterogeneous and hyperintense in T1‐weighted and T2‐weighted compared with the adjacent muscle signal masses were identified. Radiological diagnosis was hydrocephalus "ex vacuo" and goiter. Blood test revealed abnormally low total thyroxine (TT4), free thyroxine (FT4), and normal thyrotropin concentration. A diagnosis of congenital hypothyroidism was confirmed by positive genetic test for thyroid peroxidase mutation. Thyroxine supplementation treatment rapidly improved clinical signs. [ABSTRACT FROM AUTHOR]

For practical reasons, assessments of species' vulnerability to rising temperatures are often limited to measuring responses to a single ecological response variable, but this could result in an underestimation of vulnerability. Using the Cape Rockjumper Chaetops frenatus ('Rockjumper') we examined the thermal risk to nestling Rockjumpers for sublethal (i.e. reduced nestling mass gain) and lethal (i.e. increased nest predation) consequences of sustained hot weather under both current and predicted future climatic conditions (RCP 8.5). We used a direct approach to examine these risks, first as independent ecological responses and then as combined risk driven by both response variables (mass gain and predation risk). This study revealed that the inclusion of multiple climate‐related responses affected the predicted vulnerability to climate change. Further, our analyses showed that increased vulnerability to climate change will vary within the Rockjumper's habitat. Our results demonstrate that the variability in predicted thermal risk depends on which response variable was used, with implications for how and where conservation practitioners direct their already limited resources. [ABSTRACT FROM AUTHOR]

First‐time‐in‐human (FTIH) trials are designed to generate information on the safety, tolerability, as well as the pharmacokinetic and pharmacodynamics profile of new drugs. To ensure the safety of participants, these trials need to be conducted at specifically equipped phase I clinical trial units (CTUs). In accordance with the International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use (ICH) Guideline for Good Clinical Practice (GCP) and the European Union (EU) regulatory guidelines, one of the aims of the European Regime Accelerator for Tuberculosis (ERA4TB) project is to collaboratively create a feasibility tool, through a partnership between public and private entities, for the validation of CTUs selected to conduct FTIH trials. A feasibility form, encompassing nine sections, was created to gather information on the unit in relation to key attributes of FTIH trials. Collaboratively, industry and academic partners defined the minimal criteria to ensure the adherence of CTUs to the principles of ICH GCP and regulations outlined by the European Medicines Agency (EMA) for the execution of FTIH trials. Subsequently, all CTUs available for the project were assessed for FTIH trial eligibility. The introduction of the certification procedure through the feasibility tool within ERA4TB resulted in the accreditation of the five academic CTUs, which are now prepared to carry out FTIH trials as part of the Consortium. The developed feasibility tool aims to establish open and widely used minimum requirements for the validation of academic CTUs as FTIH units, marking it as the inaugural tool for CTU validation resulting from the collaboration between industry and academia within the ERA4TB project. The established partnership has enabled an innovative and novel way of working. [ABSTRACT FROM AUTHOR]

Rigorously accounting for mutual coupling effects in antenna array synthesis, generally requires that embedded element patterns (EEPs) be determined. The method of moments (MoM) is typically used. Multiple linear system solutions are required, corresponding to every excitation vector associated with an EEP. This paper presents the direct coupling technique (DCT) to obtain the MoM solution for arrays with disjoint elements, by iteratively solving a series of localized subproblems, one associated with each array element. It utilizes a physics‐based, direct‐coupling approximation to incorporate global coupling into the local problems. Local matrices do not change between iterations or with excitation vectors, hence they can be inverted as a preprocessing step, allowing for efficient solution of multiple excitation configurations. Numerical results demonstrate rapid convergence. The convergence rate can be controlled via local problem domain sizing. Since the DCT is ideally suited to parallelization, it is applicable to very large arrays. [ABSTRACT FROM AUTHOR]

Opportunistic in‐water and aerial surveys in South Africa and the analysis of contributed citizen science data have extended the known range of reef manta rays Mobula alfredi along the eastern coast of Africa by 140 km (to Mdumbi Beach) and verified the first transboundary movements for the species. Additionally, six new long‐range dispersal records have provided evidence of connectivity with the M. alfredi population off the Inhambane coastline of Mozambique. Five of these records captured one‐way movements, the longest of which was an individual that travelled 505 km from Praia do Tofo to Sodwana Bay with 301 days between sightings. A single individual made a return trip between Závora, Mozambique and Sodwana Bay, South Africa (a total distance of ~870 km). These findings support the Convention on Migratory Species listing for the species, suggesting regional transboundary management units are warranted for this wide‐ranging elasmobranch. [ABSTRACT FROM AUTHOR]

A Killian-Jamieson diverticulum potentially mimicking a thyroid nodule: A case report highlighting the cytology of a pharyngoesophageal diverticulum Fine-needle aspiration of a pharyngoesophageal diverticulum mimicking a calcified thyroid nodule on ultrasonography. Details of oesophageal content on fine needle aspiration biopsy (FNAB) of the thyroid to discern PED from thyroid nodules have been described in reports.[[1], [3], [5], [7]] Although radiological imaging is needed to differentiate diverticula from thyroid nodules, FNAB has been shown to be a useful initial test to evaluate and diagnose pretenders of thyroidal lesions. Keywords: Bethesda nondiagnostic; fine needle aspiration biopsy; oesophageal diverticulum; paraesophageal; pharyngoesophageal; thyroid nodule EN Bethesda nondiagnostic fine needle aspiration biopsy oesophageal diverticulum paraesophageal pharyngoesophageal thyroid nodule 72 76 5 12/13/22 20230101 NES 230101 The authors highlight the important contribution of rapid on-site evaluation by the cytopathologist of a pharyngoesophageal diverticulum in a mass initially interpreted clinically as thyroidal in origin. [Extracted from the article]

The capability approach (CA) is a framework for understanding, assessing, and promoting the quality of human lives and social justice. It focuses on capabilities – people's freedoms and opportunities to live in valuable ways. Although its proponents readily acknowledge that capabilities can depend on personal, social and environmental factors, little attention has been paid to the ontology of capabilities (what they are and how they are caused and constituted) and the inherent relationality of the approach is often not well followed through in research and practice. This, we suggest, leaves the CA vulnerable to misinterpretation and misappropriation. In this paper we draw on the complementary lenses of critical realism, hermeneutics and complexity theory to develop an explicitly relational ontology of capabilities that explains how capabilities, as potential for ways of being or forms of doing, are generated by both personal agency and material and social structures. We demonstrate how these lenses can illuminate the relational constitution of particular capabilities through reference to a composite case involving a man called Bert and his healthcare team. We outline how our relational ontology of capabilities can demand and support more theoretically coherent and socially just approaches to CA informed practice, research and policy. [ABSTRACT FROM AUTHOR]

A 7‐year‐old Thoroughbred gelding presented with a history of mild unilateral right‐sided epistaxis and facial swelling over the right caudal maxillary sinus and zygomatic arch. Eleven months previously a progressive ethmoid hematoma had been surgically removed from the right caudal maxillary and conchofrontal sinus. Computed tomography identified a large expansile soft‐tissue attenuating mass in the right caudal maxillary sinus, with protrusion into the conchofrontal sinus, that extended into the zygomatic arch. Lytic expansion and thinning of the cortex with pneumatization of the zygomatic arch was present. The mass was surgically excised after a biopsy had confirmed the recurring progressive ethmoid hematoma. [ABSTRACT FROM AUTHOR]

Aim: Comparative phylogeographic studies provide important insights into the biogeographic processes shaping regional patterns of diversity. Yet, comparative studies are lacking for southern African herpetofauna, despite their high diversity. We statistically compare phylogeographic structure and divergence‐time estimates among five co‐distributed forest‐living herpetofaunal taxa to assess rivers, climatic refugia and climatic gradients as congruent drivers of phylogeographic diversity. Location: Maputoland‐Pondoland‐Albany biodiversity hotspot, Southern Africa. Taxon herpetofauna (reptiles and amphibians). Methods: Phylogeographic structure and divergence‐times within species were estimated from mitochondrial and nuclear DNA sequence data. Phylogeographic concordance factors were used to estimate the degree of phylogeographic congruence among sympatric localities. Full‐likelihood Bayesian comparisons were used to estimate synchronous divergence between phylogeographic regions and across a putative river barrier. Palaeoclimatic niche models were compared among taxa to identify congruent climatic refugia. Nonparametric statistics were used to identify climatic differences between regions and among populations within each species. Finally, redundancy analyses were used to assess geographic distance, climate and the putative river barrier as explanatory variables to genetic diversity. Results: There is comprehensive phylogeographic structuring within each species, comprising distinct northerly and southerly clades. Phylogeographic concordance factors generally support co‐diversification in a north/south axis. Yet, analyses of the divergence‐time estimates through the Mio/Plio/Pleistocene indicate asynchronous phylogeographic histories. Climatic niche models identified idiosyncratic responses to palaeoclimatic change. Climatic variables are significantly different among populations in all species and correlated with latitude. A combined model of distance, climate and rivers explained the greatest proportion of genetical diversity in most taxa, of which climate explained the highest variance. Main Conclusions: Ancient and recent species‐specific responses to climatic and geological processes resulted in pseudo congruent phylogeographic histories among the five co‐distributed species. The presence of a congruent north/south pattern in multiple taxonomic groups occupying different forested microhabitats, from fossorial to arboreal, supports latitudinal gradients as global drivers of phylogeographic diversity along the east coast of South Africa. [ABSTRACT FROM AUTHOR]

Theoretical understanding of thiophene clusters is very important for molecular understanding of thiophene as solvent and for determining the thermodynamics properties of the solvent. However, no investigations on thiophene clusters have been reported previously in the literature. We have performed in this work an ab initio computational study to understand the interactions taking place in thiophene clusters using the thiophene pentamer. We started by generating possible structures using classical molecular dynamics followed by full optimization at the ab initio MP2/aug‐cc‐pVDZ level of theory. Relative energies and temperature‐dependent isomer distribution of the investigated structures have been reported. Finally, we have performed a quantum theory of atoms in molecule (QTAIM) analysis to identify all non‐covalent bondings that are responsible for the stability of the structures of the thiophene pentamer. The results show that six different types of non‐covalent interactions could be found in thiophene pentamer depending on the structure. [ABSTRACT FROM AUTHOR]

Background: Over the last 50 years, the gold standard for paediatric trauma management has grown to be non‐operative management. This study reviews a South African experience with paediatric splenic trauma in order to benchmark this against the international standard and to identify discrepancies in access to care and in surgical outcomes. Methods: This was a retrospective study conducted at a major trauma centre in South Africa. All children less than 18 years of age who were admitted to our trauma centre following trauma between December 2012 and October 2020 were identified and all those who sustained splenic trauma were reviewed. Results: Of the 66 patients reviewed, 48 (72%) were male, and the median age was 12 years (0–18 years). Thirty‐three (51%) were of rural origin and 61 (93%) sustained blunt trauma. Only eight (12%) had an isolated splenic injury, while the remaining 58 (88%) had other associated injuries. Forty‐five patients (68%) were managed non‐operatively whilst the remainder were subjected to laparotomy. Five (7%) required a splenectomy and one required angio‐embolisation. Twenty‐six patients (39%) required intensive care unit (ICU) admission: 15 (37%) in the non‐operative cohort required ICU admission and eight (40%) in the laparotomy group required ICU admission. Twenty‐eight (42%) patients required ventilatory support. Median length of stay was 5.5 days. Four (6%) patients died. Conclusions: Although non‐operative management of paediatric splenic trauma can be undertaken successfully by adult trauma surgeons in a middle‐income country such as South Africa, there remains room for improvement. To achieve splenic salvage rates comparable to those in dedicated paediatric trauma centres in high‐income countries will require systematic quality improvement programmes. [ABSTRACT FROM AUTHOR]

We analyse long‐term (1900–2017) rainfall data in the southern part of the winter rainfall region of southern Africa to understand the spatial patterns of recent and long‐term trends and contextualize the 2015–2017 rainfall anomalies which led to the so‐called "Day Zero" drought in Cape Town. Our analyses reveal cohesive spatial patterns and seasonal differences in rainfall trends across a range of timescales. These suggest that rainfall is subject to regional driving mechanisms, predominantly manifested at the 20–50 year timescale, but the influence of these mechanisms is modified by subregional and seasonally specific processes, frequently resulting in trends of different magnitudes and even sign. Trend patterns are consistent with multidecadal‐scale quasi‐periodicity, with only the most recent phase (post‐1981 drying) corresponding to the expected regional response to hemispheric processes linked to anthropogenic climate change. The spatial and seasonal patterns of drying observed since 1981 alone do not explain the pattern of 2015–2017 drought anomalies, although they share a strong autumn and weak mid‐winter signal. These results have implications to the interpretation of drought in the context of observed rainfall trends. Furthermore, we identify directions for improvement of the conceptual understanding of drivers of rainfall variability and the role of anthropogenic climate change in the winter rainfall region of South Africa. [ABSTRACT FROM AUTHOR]

A comprehensive understanding of the redox behaviour of manganese complexes is significant for its use in different industrial applications, including as redox mediator in dye sensitized solar cells. This study presents the experimental reduction potential of derivatives of manganese(III) complexes coordinated to 2‐hydroxybenzophenones, showing that the first observed experimental reduction potential peak is located on the manganese atom, followed by a further ligand‐based reduction. A density functional theory study shows that Jahn‐Teller distortion has a larger impact on the theoretically determined reduction potential and molecular electrostatic potential at the manganese atom, than the impact of the isomeric forms (fac and mer) on the theoretically predicted reduction potential. [ABSTRACT FROM AUTHOR]

Osmium(II) polypyridyl complexes may be useful in H2O and CO2 photo‐catalytic reduction and dye‐sensitized solar cell research. Altering substituents on the polypyridyl ligands allows for spectral and electronic tuning of the osmium(II) polypyridyl complexes. The cyclic voltammograms and UV‐visible spectra of a series of electronically altered bipyridine and phenanthroline osmium(II) complexes are presented. OsII/III experimental oxidation potentials correlate linearly (R2=0.99) with density functional theory (DFT) implicit solvent model computed ionization potentials and highest occupied molecular orbital (HOMO) energies. The hereby obtained linear relationship provides a theoretical computational tool that may be used for the predetermination of redox potentials of related osmium(II) polypyridyl complexes. Comparison between similar correlations for elements in the same group, namely Fe, Ru and Os, revealed remarkably similar patterns. Of the three, OsII bipyridyl is most readily oxidized (0.452 V), followed by FeII (0.682 V) and then RuII (0.883 V). Spectra of the OsII complexes where λmax values range from 392 to 442 nm, were closely simulated by time‐dependant DFT computed electronic oscillators. Osmium(II) polypyridyl complex absorbances span almost the entire visible spectrum. [ABSTRACT FROM AUTHOR]

The experimental UV and CV of five substituted 2‐hydroxybenzophenones in solvents acetonitrile, n‐dimethylformamide and dimethylsulfoxide are presented. Results obtained were used to determine their experimental highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and the results were compared to their theoretical model. The derivatives with an electron withdrawing group (EWG) have more favourable reduction potential, electron affinity, lower dipole moment, lower LUMO and HOMO energy levels and longer absorption λmax compared to those containing an electron donating group. Acetonitrile enhances the reduction potential especially for those of derivatives with EWG, leading to higher reduction potential compared to solvents DMF and DMSO. [ABSTRACT FROM AUTHOR]

Rationale, aims, and objectives: Despite research being done on spinal tuberculosis, diagnosing this condition at an early stage remains problematic due to its insidious onset and the varying symptoms being associated. Most individuals present to the health care facility with either simple back pain at an early stage or neurological complications at a later stage, when spinal compression and vertebral collapse have occurred as a result of delayed diagnosis. The prevention of secondary complications is therefore dependent on early recognition and diagnosis. The objective of this review was to identify common clinical patterns in case presentations and develop an evidence‐based clinical guidance tool to assist clinicians in the early identification of spinal tuberculosis. Method: A comprehensive literature search was conducted for published spinal tuberculosis case studies, which yielded 28 cases after critical appraisal. Data from the studies were categorized in order to assist with a factor analysis and the development of an evidence framework for screening and diagnosing spinal tuberculosis. An evidence‐based clinical guidance tool was then designed from the data obtained. Results: Factors associated with spinal tuberculosis and frequently reported symptoms and physical signs with which the patient could present upon assessment were identified. Options for investigations at primary, secondary, and tertiary levels were also identified. Conclusion: Through the use of an evidence‐based clinical guidance tool, the clinician could be guided in the early suspicion and management of individuals with spinal tuberculosis and prevention of secondary complications. [ABSTRACT FROM AUTHOR]

The hydrogen bond network of ethanol clusters is among the most complex hydrogen bond networks of molecular clusters. One of the reasons of its complexity arises from the number of possible ethanol monomers (there are three isoenergetic isomers of the ethanol monomer). This leads to difficulties in the exploration of potential energy surfaces (PESs) of ethanol clusters. In this work, we have explored the PES of the ethanol hexamer at the MP2/aug‐cc‐pVDZ level of theory. We have provided structures and their relative stability at 0 K and for temperatures ranging from 20 to 400 K in the gas phase. These structures are used to compute the theoretical infrared (IR) spectrum of the ethanol hexamer at the MP2/aug‐cc‐pVDZ level of theory. As a result, 98 different structures have been investigated, and six isomers are reported to be the most isoenergetically stable structures of the ethanol hexamer. These isomers are folded cyclic structures in which the stability is enhanced by the implication of CH⋯O interactions. Our investigations show that the PES of the ethanol hexamer is very flat, yielding several isoenergetic structures. Furthermore, we have noted that several isomers contribute to the population of the ethanol hexamer at high temperatures. As far as the IR spectroscopic study is concerned, we have found that the IR spectra of the most stable structures are in good agreement with the experiment. Considering this agreement, these structures are used to assign the experimental peaks in the CH‐stretching region. We concluded that the stability of the structures of the ethanol hexamer is related both to OH⋯O hydrogen bonds and CH⋯O interactions. Overall, we have found that the IR spectrum of the ethanol hexamer, calculated from the contribution of all the possible stable structures weighted by their probability, excellently reproduce the experimental spectrum of the ethanol hexamer. [ABSTRACT FROM AUTHOR]

Structures and relative stabilities of neutral acetonitrile clusters up to decamer have been investigated. We used the ABCluster code to thoroughly explore the potential energy surfaces (PESs) of the acetonitrile clusters and to generate initial geometries, which are further fully optimized at the MN15/6‐31++G(d,p) level of theory. Our exploration yielded several new local and global minima structures of the acetonitrile clusters. We located new global minimum structures of the acetonitrile pentamer to decamer. The results show that the PESs of the acetonitrile clusters are very flat, yielding several isoenergetic structures. Our investigations also revealed that the stability of the acetonitrile clusters is due both to CH⋯N and dipole–dipole interactions. Structures stabilized by the latter are found to be more stable than those stabilized by the former at low temperatures. Furthermore, we examined the effect of temperature on the stability of the structures of the acetonitrile clusters for temperatures in the range 20 to 400 K. We found that several structures contribute to the population of the clusters at high temperatures, and also that a significant contribution to the population comes from isomers that lie within 2.0 kcal/mol from the most stable one. In addition, we used the most stable structures to compute the binding energies of the acetonitrile clusters and to assess the performance of some DFT functionals (MN15, ωB97XD, PW6B95D3, and B2PLYP) in comparison with the MP2 method associated to the aug‐cc‐pVTZ basis set in calculating the binding energies. We found that the MN15 functional performs better than ωB97XD and PW6B95D3, and that MN15 is less sensitive to the basis set change. We also used an extrapolation scheme to calculate the binding energies of the acetonitrile clusters at the highly accurate W1BD, CBS‐QB3, and G4MP2 levels of theory. The resulting binding energies are recommended for future benchmarking of the acetonitrile clusters. [ABSTRACT FROM AUTHOR]

The absolute solvation energies (free energies and enthalpies) of the proton in ammonia are used to compute the pKa of species embedded in ammonia. They are also used to compute the solvation energies of other ions in ammonia. Despite their importance, it is not possible to determine experimentally the solvation energies of the proton in a given solvent. We propose in this work a direct approach to compute the solvation energies of the proton in ammonia from large‐sized neutral and protonated ammonia clusters. To undertake this investigation, we performed a geometry optimization of neutral and protonated ammonia 30‐mer, 40‐mer, and 50 mer to locate stable structures. These structures have been fully optimized at both APFD/6‐31++g(d,p) and M06‐2X/6‐31++g(d,p) levels of theory. An infrared spectroscopic study of these structures has been provided to assess the reliability of our investigation. Using these structures, we have computed the absolute solvation free energy and the absolute solvation enthalpy of the proton in ammonia. It comes out that the absolute solvation free energy of the proton in ammonia is calculated to be −1192 kJ mol–1, whereas the absolute solvation enthalpy is evaluated to be −1214 kJ mol–1. © 2019 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

Single crystals of the aluminium and gallium complexes of 6,6′‐{(1E,1′E)‐[1,2‐phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2‐methoxyphenol), namely diaqua(6,6′‐{(1E,1′E)‐[1,2‐phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2‐methoxyphenolato)‐κ4O1,N,N′,O1′)aluminium(III) nitrate ethanol monosolvate, [Al(C22H18N2O4)(H2O)2]NO3·C2H5OH, 1, and diaqua(6,6′‐{(1E,1′E)‐[1,2‐phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2‐methoxyphenolato)‐κ4O1,N,N′,O1′)gallium(III) nitrate ethanol monosolvate, [Ga(C22H18N2O4)(H2O)2]NO3·C2H5OH, 2, were obtained after successful synthesis in ethanol. Both complexes crystallized in the triclinic space group P, with two molecules in the asymmetric unit. In both structures, in one of the independent molecules the tetradentate ligand is almost planar while in the other independent molecule the ligand shows significant distortions from planarity, as illustrated by the largest distance from the plane constructed through the central metal atom and the O,N,N′,O′‐coordinating atoms of the ligand in 1 of 1.155 (3) Å and a distance of 1.1707 (3) Å in 2. The possible reason for this is that there are various strong π‐interactions in the structures. This was confirmed by density functional theory (DFT) calculations, as were the other crystallographic data. DFT was also used to predict the outcome of cyclic voltammetry experiments. Ligand oxidation is more stabilized in the gallium complex. Solid‐state photoluminescence gave an 80 nm red‐shifted spectrum for the gallium complex, whereas the aluminium complex maintains the ligand curve with a smaller red shift of 40 nm. [ABSTRACT FROM AUTHOR]

Aim: To evaluate point‐of‐care‐testing (POCT) for the diagnosis of Type 2 diabetes mellitus 6–12 weeks post‐partum in women with gestational diabetes (GDM). Methods: Post‐partum glucose assessment (75‐mg oral glucose tolerance test, OGTT) was performed prospectively in 122 women with GDM (1 November 2015 to 1 November 2017) at Tygerberg Hospital, Cape Town, South Africa. Individuals with known pre‐existing diabetes were excluded. The accuracy and clinical utility of POCT (capillary finger‐prick) were compared with laboratory plasma glucose (hexokinase and glucokinase methods). The OGTT consisted of two time points (fasting and 2 h) during which concurrent glucose samples (POCT and laboratory) were obtained. Bland–Altman plots and paired analysis were used to assess the analytical accuracy of POCT, whereas its diagnostic performance was determined using positive and negative predictive values to calculate specificity and sensitivity. Results: Spearman's ranked correlation analysis indicated a strong association between POCT and laboratory glucose values at both OGTT time points (fasting, r = 0.95, P < 0.0001; 2 h, r = 0.88, P < 0.0001). Thirty‐six women were diagnosed with Type 2 diabetes based on gold standard laboratory glucose levels (fasting > 7 mmol/l; 2 h > 11.1 mmol/l). POCT correctly identified Type 2 diabetes in 78% of women (28 of 36) with a positive predictive value of 89.3% and a negative predictive value of 96.7% at the fasting time point. The sensitivity and specificity of POCT to diagnose Type 2 diabetes were 89% (fasting), 85.7% (2 h) and 96.7% (fasting), 98.5% (2 h) respectively. POCT proved less sensitive to diagnose pre‐diabetes (69%) but displayed satisfactory specificity (92%) at both time points assessed. Conclusion: POCT accurately identifies women with Type 2 diabetes 6–12 weeks after GDM. What's new?: Point‐of‐care testing (POCT) accurately identifies Type 2 diabetes 6‐12 weeks after gestational diabetes in a setting with a high prevalence of Type 2 diabetes.POCT rules out prediabetes, but laboratory testing is required to confirm the diagnosis. [ABSTRACT FROM AUTHOR]

The first examples of diboron complexes of the tetrapyrroles octaethylporphyrazine (OEPz) and 2,9,16,23‐tetra‐t‐butyl‐phthalocyanine (Pc) are reported, counterpoints to the better known monoboron tripyrroles, subporphyrazine and subphthalocyanine. Two stereochemical possibilities are observed, with cisoid‐B2OF2(OEPz), both cisoid‐B2OPh2(OEPz) and transoid‐B2OPh2(OEPz), transoid‐B2OF2(Pc) and cisoid‐B2OPh2(Pc) having been isolated and characterised, including structure determinations for the OEPz complexes. This variation in stereochemistry, which can be extended to include the previously reported transoid‐B2OF2(porphyrin), cisoid‐[B2OF2(corrole)]−, and both transoid‐ and cisoid‐B2OF2(calixphyrin), prompted a wider DFT study to elucidate the factors influencing the stereochemical preferences. This shows that the cisoid/transoid preference is correlated to the ease with which the macrocycle accommodates a rectangularly distorted N4 cavity. Fully characterised boron complexes of porphyrazine and phthalocyanine contain FBOBF and PhBOBPh moieties in both cisoid and transoid geometries. A DFT study, extended to include the previously reported FBOBF porphyrin, corrole, and calixphyrin complexes shows that the stereochemical preferences correlate with the ease with which each macrocycle can accommodate a rectangularly distorted N4 cavity. [ABSTRACT FROM AUTHOR]

Abstract: In this contribution, the author engages in a conversation with Christopher Southgate on the relationship between social evil and what is called natural “evil.” Theologically, this centers around an understanding of creation and fall. It is argued that Southgate typically treats soteriology and eschatology as themes pertaining to an evolutionary theodicy, whereas an adequate ecotheology would discuss the problem of natural suffering under the rubric of the narrative of God's economy. The question is then how that story is best told. [ABSTRACT FROM AUTHOR]

Abstract: In 2013 the minimum agricultural wage in South Africa was increased by an unprecedented 51%. We use data on 77 Western Cape Province wine grape farms from 2005–2015 to estimate the impacts on employment. Previous post‐apartheid labour market reforms increased minimum wages substantially, but re‐entry to global markets after sanctions were lifted increased demand and this preserved jobs in the wine sector. However, by 2005 this demand growth had largely ceased. The long‐run wage elasticity for permanent employees was found to be −0.4, but for casual workers the figure was −4.7, so the 51% wage increase is likely to decimate casual employment in the future. Thus, the poorest and most vulnerable casual workers lose most in terms of jobs, incomes and secure livelihoods, whereas 80% of full‐time staff benefit from the higher minimum wages. Thus, the minimum wage change is likely to increase the gap between privileged permanent staff and casual workers. This result is not surprising in view of the long‐standing interdependence between farmers and their permanent workers in wine grape production. [ABSTRACT FROM AUTHOR]

Summary: Objective: Cortisol is a critical stress hormone with circadian rhythms synchronized by light. There are seasonal differences in expression of pro‐inflammatory genes and in some diseases moderated by glucocorticoids. As light changes with season and with latitude and longitude, we assessed changes in population cortisol associated with these parameters. Design: Retrospective data audit. Patients: Populations across 4 states of Australia over 3 years. Measurements: Serum cortisol levels, age, gender, time of collection, sunrise time, season and location were determined. Results: In 4 geographically separate populations (n = 84 937), sunrise time and time of sample collection were the most important factors influencing median cortisol. Over 2 hours in the morning cortisol could decrease by up to 76 nmol/L, and for each hour that sunrise time advanced there was up to 6.9% increase in cortisol. A cyclic seasonal pattern of cortisol was confirmed each year in all populations with autumn/winter cortisol highest compared to spring/summer with differences of up to 44 nmol/L. There was less change in cortisol in latitudes closer to the equator but cortisol progressively increased from 25 to 30°S of the equator. In more southerly latitudes, seasonal cortisol variation also increased, and over the entire latitude range, there was up to 50 nmol/L change in cortisol. Longitude variation within a time zone had a minimal effect on median cortisol. Conclusions: Location, time of year and time of day are important influences on population cortisol levels. Elevated autumn/winter morning cortisol levels are likely due to sampling closer to the circadian peak due to later sunrise time. Understanding how the environment can influence cortisol levels may further our knowledge of physiology and disease. [ABSTRACT FROM AUTHOR]

Abstract: Aim: To investigate models assessing the influence of geomorphology and climatic shifts on species diversification in sub‐Saharan Africa by reconstructing the pattern and timing of phylogenetic relationships of rain frogs (Brevicipitidae: Breviceps). Location: Sub‐Saharan Africa, south of the Congo Basin. Methods: Multilocus sequence data were generated for near complete species‐level sampling of the genus Breviceps. Phylogenetic relationships were inferred via Bayesian inference and maximum likelihood analyses on both concatenated and single‐gene datasets. Network analyses identified locus‐specific reticulate relationships among taxa. Bayesian methods were used to infer dates of divergence among Breviceps lineages, and niche modelling was used to identify possible adaptive divergence. Results: Breviceps is monophyletic and comprised of two major, largely allopatric subclades. Diversity within each subclade is concentrated in two areas with contrasting geologic and climatic histories: the arid/semiarid winter rainfall zone in the south‐western (SW) Cape, and the semitropical East Coast that receives predominantly summer rainfall. Recognized species diversity in the SW Cape based on phenotypic variation is consistent with observed genetic patterns whereas the East Coast is shown to harbour unexpectedly high genetic diversity and up to seven putative, cryptic species. Niche models show significant overlap between closely related species. Main conclusions: Dating analyses indicate that diversification of Breviceps occurred rapidly within the Miocene, with only a moderate decline over the Plio‐Pleistocene, suggesting that this process might be slowed but ongoing. Our findings suggest that a combination of two models, a landscape barrier model and climate fluctuation model, can explain patterns of diversification in Breviceps. This demonstrates that Miocene epeirogenic events and climatic shifts may have had a considerable influence on contemporary patterns of biodiversity. Topographic complexity and relative geoclimatic stability in the East have promoted cryptic diversification in allopatry, and this area clearly harbours numerous undescribed taxa and is in need of detailed biotic investigation. [ABSTRACT FROM AUTHOR]

Abstract: Efficiency, partly based on technology, is central to international competitiveness. This article applies a stochastic frontier inefficiency model to a panel of 77 wine grape farms in South Africa between 2005 and 2015 and allows the comparison of efficiency levels for the old established wine regions with those of newer entrants. Thus, we investigate whether experience plus first choice of location matters more than the follower's advantage of newer technology. In all regions, a greater share of permanent labor and increased supervision raised efficiency, while more inorganic fertilizer and less irrigation has the opposite effect. Innovations in trellising had insignificant effects (except in the old regions) but not replacing old vines reduced efficiency. However, a higher proportion of red varietals also lowered efficiency in the old regions due to a fall in the price of red wine as these farmers continued to concentrate on quality reds. The new regions compensated for falling prices by increasing crop size with irrigation and fertilizer and extending the area planted, but with less concern for quality. This appears to be more successful in efficiency terms, but as international demand for quality wine increases it may be a poor long‐term strategy. [ABSTRACT FROM AUTHOR]

Despite ample research on the relationship between disability and poverty, the experiences of parents of disabled children are herein generally overlooked. We argue that an understanding of how poverty shapes caring for a disabled child is crucial for disability inclusive development. Therefore, this paper narratively reviews literature on carers of disabled children from various contexts published between 1995 and 2015. It uncovers a significant knowledge gap on the impact of poverty despite slowly emerging evidence on how political, cultural and socioeconomic exclusion stifles parents to enhance their families' wellbeing and possibly reap the benefits of development policies. Implications for future research are addressed. Copyright © 2017 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

This contribution addresses the question raised in this volume whether praying for rain is an appropriate response to the impact of climate change from a Southern African perspective. It commences with a missionary story from Chipata in Zambia, reflects on subsequent contextual changes, and raises some theological questions on discerning the movement of the Spirit, divine action, and providence. It addresses such questions with reference to material developed for a 'Season of Creation' from within the Western Cape, namely on the theme of 'God and El Niño: What can we expect from the God of Exodus?' It concludes that praying for rain is a rather limited ecclesial response to climate change that raises more questions than it can answer. [ABSTRACT FROM AUTHOR]

An editorial is presented which focuses on the effect of climate change to various regions in Africa, citing the religious aspect of the environmental issue. It cites on the need for Africans to be heard in the ecumenical context which are dominated by Christian scholars. The article also discusses on the sense of praying for rain in the context of climate change.

Introduction: HIV-1 polymerase chain reaction (PCR) testing at birth aims to facilitate earlier initiation of antiretroviral therapy (ART) for HIV-infected neonates. Data from two years of universal birth testing implementation in a high-burden South African urban setting are presented to demonstrate the prevalence and outcomes of diagnostic challenges in this context. Methods: HIV-exposed neonates born at Rahima Moosa Mother and Child Hospital between 5 June 2014 and 31 August 2016 were routinely screened at birth for HIV-1 on whole blood samples using the COBAS® AmpliPrep/COBAS® TaqMan (CAP/CTM) HIV-1 Qualitative Test, version 2.0 (Roche Molecular Systems, Inc., Branchburg, NJ, USA). Virological results were interpreted according to standard operating procedures with the South African National Health Laboratory Service. All neonates with non-negative results were actively followed-up and categorized according to HIV infection status as positive, negative, uncertain and lost to follow-up (LTFU). Results: 104 (1.8%) of 5743 HIV-exposed neonates received a non-negative birth PCR result, for which laboratory data were available for 102 (98%) cases - 78 (76%) tested positive and 24 (24%) indeterminate. HIV infection status was confirmed positive in 83 (81%) infants, negative in 8 (8%), uncertain in 5 (5%) and LTFU in 6 (6%) cases. The positive predictive value (excluding cases of uncertain diagnosis and inadequate testing) following a non-negative HIV-1 PCR screening test at birth was 0.91 (83/91; 95% confidence interval: 0.85-0.96). Neonates testing positive at birth had significantly higher viral load (VL) results than those testing indeterminate at birth of 4.5 and 3.0 log copies/ml ( p = 0.0007), respectively. Similarly, mothers of neonates with positive as compared to indeterminate birth test results had higher VLs of 4.5 and 2.7 log copies/ml ( p = 0.0013), respectively. Half of neonates with an indeterminate birth test were shown to be HIV-infected on subsequent confirmatory testing, with time to final diagnosis 30 days longer for these neonates ( p < 0.0001). Conclusion: Indeterminate HIV-1 PCR results accounted for a quarter of non-negative results at birth and were associated with a high risk of infection in comparison to the risk of in utero transmission. Indeterminate birth results with positive HIV PCR results on repeat testing were associated with later final diagnosis. The HIV-1 status remains uncertain in a minority of cases because of repeatedly indeterminate results, highlighting the need for more sensitive and specific virological tests. [ABSTRACT FROM AUTHOR]

To date, only two haemogregarine parasite species have been described from South African anurans: Hepatozoon ixoxo, infecting toads of the genus Sclerophrys (syn. Amietophrynus); and Hepatozoon theileri, parasitising the common river frog, Amietia quecketti. Both species have been characterised using limited morphology, and molecular data from PCR amplified fragments of the 18S rRNA gene. However, no ultrastructural work has been performed thus far. The aim of this study was to add descriptive information on the two species by studying their ultrastructural morphology. Mature gamont stages, common in the peripheral blood of infected frogs, were examined by transmission electron microscopy. Results indicate that H. ixoxo and H. theileri share typical apicomplexan characteristics, but differ markedly in their external cellular structure. Hepatozoon ixoxo is an encapsulated parasite presenting a prominent cap at the truncate pole, and shows no visible modifications to the host cell membrane. In comparison, H. theileri does not present a capsule or cap, and produces marked morphological changes to its host cell. Scanning electron microscopy was performed to further examine the cytopathological effects of H. theileri, and results revealed small, knob-like protrusions on the erythrocyte surface, as well as notable distortion of the overall shape of the host cell. [ABSTRACT FROM AUTHOR]

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Context Longitudinal integrated clerkships ( LICs) represent a model of the structural redesign of clinical education that is growing in the USA, Canada, Australia and South Africa. By contrast with time-limited traditional block rotations, medical students in LICs provide comprehensive care of patients and populations in continuing learning relationships over time and across disciplines and venues. The evidence base for LICs reveals transformational professional and workforce outcomes derived from a number of small institution-specific studies. Objectives This study is the first from an international collaborative formed to study the processes and outcomes of LICs across multiple institutions in different countries. It aims to establish a baseline reference typology to inform further research in this field. Methods Data on all LIC and LIC-like programmes known to the members of the international Consortium of Longitudinal Integrated Clerkships were collected using a survey tool developed through a Delphi process and subsequently analysed. Data were collected from 54 programmes, 44 medical schools, seven countries and over 15 000 student-years of LIC-like curricula. Results Wide variation in programme length, student numbers, health care settings and principal supervision was found. Three distinct typological programme clusters were identified and named according to programme length and discipline coverage: Comprehensive LICs; Blended LICs, and LIC-like Amalgamative Clerkships. Two major approaches emerged in terms of the sizes of communities and types of clinical supervision. These referred to programmes based in smaller communities with mainly family physicians or general practitioners as clinical supervisors, and those in more urban settings in which subspecialists were more prevalent. Conclusions Three distinct LIC clusters are classified. These provide a foundational reference point for future studies on the processes and outcomes of LICs. The study also exemplifies a collaborative approach to medical education research that focuses on typology rather than on individual programme or context. [ABSTRACT FROM AUTHOR]

Compared with its lighter congener HgF4, copernicium tetrafluoride, CnF4, is predicted to be significantly more stable with respect to decomposition to the elements. Tetravalent flerovium on the other hand is unlikely to be experimentally accessible, except possibly as FlF4. Because of the large 7p1/2-3/2 energy splitting, many divalent flerovium compounds are also expected to be thermodynamically unstable. The two dihalides FlF2 and FlCl2, however, are predicted to be thermodynamically stable; flerovium thus is not quite as noble as xenon, which is not known to form a chloride. [ABSTRACT FROM AUTHOR]

The article focuses on the University of the Western Cape (UWC) project on the relationship of ecclesiology and ethics. Topics discussed include the study of Christian theology and ethics at the university, the ecclesiology and ethics's tension in the ecumenical movement, and the association of injustices with the apartheid political system.

Oxygen atom transfer (OAT) between main-group elements is pivotal to a number of industrial processes such as the synthesis of thionyl chloride (SO3 + SCl2 → SO2 + SOCl2) and sodium chlorate (3 NaOCl → NaClO3 + 2 NaCl), as well as the historic method of CO detection in mines via its reaction with I2O5 (I2O5 + 5 CO → I2 + 5 CO2). Surprisingly, little is known about the mechanisms of these and other OAT reactions involving main-group elements. Even the basic question as to whether such reactions are one-step, SN2-like displacements or multistep, involving oxo-bridged intermediates, remains largely unanswered. Extensive density functional theory calculations reported herein indicate a direct, SN2-like pathway as the norm for such processes. [ABSTRACT FROM AUTHOR]

In this contribution, an overview of the distinct ways in which the interplay between knowledge, values, and beliefs took shape in the South African context since 1948 is offered. This is framed against the background of the paleontological significance of South Africa and an appreciation of indigenous knowledge systems, but also of the ideological distortion of knowledge and education during the apartheid era through the legacy of neo-Calvinism. The overview includes references to discourse on human rationality (as an implicit critique against ideology), on the use of social sciences in theological reflection, on the teaching of evolution in public schools, on science and religion, and on religion and ecology. The essay concludes with a survey of some of the major voices regarding the interface between religion and science in South Africa. [ABSTRACT FROM AUTHOR]

The article focuses on creation theology in Christian confessional traditions. Topics discussed include need for the evidence of God's creation on the earth, purpose of the message of salvation, existence of God talk by Christians before creation of the world, detection of evolutionary history of the world by scientific observation, affirmation of identity and character of the creator of the world claimed by Christians and rediscover the counter-intuitive nature of the Christian confession.

Two-component relativistic time-dependent density functional theory calculations with spin-orbit coupling predict yellow and orange-red absorption for BiPh5 and BiMe5, respectively, providing an excellent explanation for their respective violet and blue-violet colors. According to the calculations, the visible absorption is clearly attributable to a single transition from a ligand-based HOMO to a low-energy LUMO with a significant contribution from a relativistically stabilized Bi 6s orbital. Surprisingly, scalar releativistic calculations completely fail to reproduce the observed visible absorption and place it at the violet/near-UV borderline instead. [ABSTRACT FROM AUTHOR]