Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.

Common pathway coagulopathy and hemorrhagic edema of infancy.

When screening tests of haemostasis are abnormal, it is important to identify at which point in the coagulation cascade dysfunction may be occurring. This may assist to identify a specific deficiency/dysfunction, the type of bleeding to be anticipated, and replacement therapy if required. Unmasking of an inherited coagulopathy or the development of an acquired coagulopathy may occur in the setting of a second (febrile) illness.

Exhaustive characterization of modified Si vacancies in 4H-SiC.

The negatively charged silicon vacancy in silicon carbide is a well-studied point defect for quantum applications. At the same time, a closer inspection of ensemble photoluminescence and electron paramagnetic resonance measurements reveals an abundance of related but so far unidentified signals. In this study, we search for defects in 4H-SiC that explain the above magneto-optical signals in a defect database generated by automatic defect analysis and qualification (ADAQ) workflows.

OPTIMADE, an API for exchanging materials data.

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages.

Effectiveness of robotic balance training on postural instability in patients with mild Parkinson's disease: A pilot, single blind, randomized controlled trial.

Objective: To examine whether tailored robotic platform training could improve postural stability compared with conventional balance treatment in patients with mild Parkinson's disease.  Design: Randomized single-blind pilot study.

Subjects: Twenty-two patients with mild Parkinson's disease (Hoehn and Yahr scale; HandY 1-2).

Impact of Australian mandatory 'No Jab, No Pay' and 'No Jab, No Play' immunisation policies on immunisation services, parental attitudes to vaccination and vaccine uptake, in a tertiary paediatric hospital, the Royal Children's Hospital, Melbourne.

Introduction: 'No Jab, No Play' and 'No Jab, No Pay' mandatory immunisation policies were introduced in the state of Victoria and Australia-wide, respectively, in January 2016. They restrict access to childcare/kindergarten and family assistance payments respectively, for under-vaccinated children. We aimed to describe the proportion of attendees to immunisation services of a tertiary hospital, the Royal Children's Hospital Melbourne (RCH), who were motivated by the policies to discuss or catch-up vaccination.

Combined Effects of Isokinetic Training and Botulinum Toxin Type A on Spastic Equinus Foot in Patients with Chronic Stroke: A Pilot, Single-blind, Randomized Controlled Trial.

Botulinum toxin A (BoNT-A) has been shown effective for poststroke lower limb spasticity. Following injections, a wide range of multidisciplinary approach has been previously provided. The purpose of this pilot, single-blind, randomized controlled trial was to determine whether BoNT-A combined with a regime of a four-week ankle isokinetic treatment has a positive effect on function and spasticity, compared with BoNT-A alone.

The implementation of a cystic fibrosis annual review process in a tertiary paediatric hospital.

We evaluated the implementation of a cystic fibrosis annual review process in a tertiary paediatric hospital. After implementation, there was demonstrated improvement in an important outcome measure-the use of inhaled mucolytic agents.

Theoretical study of phase stability, crystal and electronic structure of MeMgN (Me = Ti, Zr, Hf) compounds.

Scandium nitride has recently gained interest as a prospective compound for thermoelectric applications due to its high Seebeck coefficient. However, ScN also has a relatively high thermal conductivity, which limits its thermoelectric efficiency and figure of merit (). These properties motivate a search for other semiconductor materials that share the electronic structure features of ScN, but which have a lower thermal conductivity.

Machine Learning Energies of 2 Million Elpasolite (ABC_{2}D_{6}) Crystals.

Elpasolite is the predominant quaternary crystal structure (AlNaK_{2}F_{6} prototype) reported in the Inorganic Crystal Structure Database. We develop a machine learning model to calculate density functional theory quality formation energies of all ∼2×10^{6} pristine ABC_{2}D_{6} elpasolite crystals that can be made up from main-group elements (up to bismuth). Our model's accuracy can be improved systematically, reaching a mean absolute error of 0.

A theoretical investigation of mixing thermodynamics, age-hardening potential, and electronic structure of ternary M(1)1-x M(2)xB2 alloys with AlB2 type structure.

Transition metal diborides are ceramic materials with potential applications as hard protective thin films and electrical contact materials. We investigate the possibility to obtain age hardening through isostructural clustering, including spinodal decomposition, or ordering-induced precipitation in ternary diboride alloys. By means of first-principles mixing thermodynamics calculations, 45 ternary M(1)1-x M(2)xB2 alloys comprising M(i)B2 (M(i) = Mg, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta) with AlB2 type structure are studied.

Using the electron localization function to correct for confinement physics in semi-local density functional theory.

We have previously proposed that further improved functionals for density functional theory can be constructed based on the Armiento-Mattsson subsystem functional scheme if, in addition to the uniform electron gas and surface models used in the Armiento-Mattsson 2005 functional, a model for the strongly confined electron gas is also added. However, of central importance for this scheme is an index that identifies regions in space where the correction provided by the confined electron gas should be applied. The electron localization function (ELF) is a well-known indicator of strongly localized electrons.

Multiple π-bands and Bernal stacking of multilayer graphene on C-face SiC, revealed by nano-Angle Resolved Photoemission.

Only a single linearly dispersing π-band cone, characteristic of monolayer graphene, has so far been observed in Angle Resolved Photoemission (ARPES) experiments on multilayer graphene grown on C-face SiC. A rotational disorder that effectively decouples adjacent layers has been suggested to explain this. However, the coexistence of μm-sized grains of single and multilayer graphene with different azimuthal orientations and no rotational disorder within the grains was recently revealed for C-face graphene, but conventional ARPES still resolved only a single π-band.

Low intensity conduction states in FeS2: implications for absorption, open-circuit voltage and surface recombination.

Pyrite (FeS2), being a promising material for future solar technologies, has so far exhibited in experiments an open-circuit voltage (OCV) of around 0.2 V, which is much lower than the frequently quoted 'accepted' value for the fundamental bandgap of ∼0.95 eV.

Orbital localization, charge transfer, and band gaps in semilocal density-functional theory.

We derive an exchange energy functional of generalized gradient form with a corresponding potential that changes discontinuously at integer particle numbers. The functional is semilocal, yet incorporates key features that are connected to the derivative discontinuity of Kohn-Sham density-functional theory. We validate our construction for several paradigm systems and explain how it addresses central well-known deficiencies of antecedent semilocal methods, i.

Community-acquired neonatal and infant sepsis in developing countries: efficacy of WHO's currently recommended antibiotics--systematic review and meta-analysis.

Objective: To review the aetiology and antibiotic resistance patterns of community-acquired sepsis in developing countries in infants where no clear focus of infection is clinically identified. To estimate the likely efficacy of WHO's recommended treatment for infant sepsis.

Design: A systematic review of the literature describing the aetiology of community-acquired neonatal and infant sepsis in developing countries.

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional.

Predicting the polarizabilities of extended conjugated molecules with semilocal functionals has been a long-standing problem in density functional theory. These difficulties are due to the absence of a term in the typical semilocal Kohn-Sham exchange potentials that has been named "ultranonlocal". Such a term should develop in extended systems when an external electric field is applied, and it should counteract the field.

The AM05 density functional applied to solids.

We show that the AM05 functional [Armiento and Mattsson, Phys. Rev. B 72, 085108 (2005)] has the same excellent performance for solids as the hybrid density functionals tested in Paier et al.