These include the choice of exchange-correlation functional, basis set, the method of core-hole localization, and the use of periodic boundary conditions (PBC). We particularly focus on the choice of aperiodic or periodic description of systems and how spurious charge effects in periodic calculations affect the simulation outcomes. For the benefit of practitioners in the field, we discuss sensible default choices, limitations of the methods, and future prospects.We employ first-principles calculations to investigate the topological states (TS) and thermoelectric (TE) transport properties of three dimensional (3D) gold iodide (AuI) which belongs to the zincblende family. We explore, semi-metal (SM) to topological conductor (TC) and topological insulator (TI) phase transitions. Under pristine conditions, AuI exhibits Dirac SM nature but, under the influence of mild isotropic compressive pressure the system undergoes electronic quantum phase transition driving it into non-trivial topological state. This state exhibits Dresselhaus like band spin splitting leading to a TC state. In order to realize TI state from the SM state, we break the cubic symmetry of the system by introducing a compressive pressure along (001) crystal direction. The non-trivial TI nature of the system is characterized by the emergence of robust surface states and the [Formula see text] invariant ν 0 = 1 which indicates a strong TI nature. A novel facet of the phase transition discussed here is, the -s and -p, -d orbital band inversion mechanism which is unconventional as compared to previously explored TI families. This mechanism unravels new path by which TI materials can be predicted. Also, we investigated the lattice and electronic contributions to the TE transport properties. We characterize the TE performance by calculating the figure of merit (zT) and find that, at room temperature (300 K) and for a fixed doping concentration (i.e., n = 1 × 1019 cm-3) the zT is 0.55 and 0.53 for electrons and holes respectively.  https://www.selleckchem.com/products/eliglustat.html  This is quite remarkable since, higher values of zT are generally predicted at higher temperature scales whereas, zT values as in the present case are desired at room temperatures for various energy applications. The manifestation of non-trivial TS governed by the unconventional band inversion mechanism and the TE properties of AuI make it a unique multi-functional candidate with probable thermoelectric and spintronic applications.
  Struma ovarii is a teratoma of the ovaries predominantly composed of thyroid tissue. Hyperthyroidism associated with struma ovarii is rare, occurring in approximately 8% of cases. Due to the rarity of struma ovarii, available data are limited to case reports and small case series.We report on a 61-year-old female patient with known Hashimoto's thyroiditis on levothyroxine replacement therapy for years with transition to clinical and biochemical hyperthyroidism despite antithyroid medication with carbimazole (10 mg/day), new diagnosis of urothelial carcinoma and an adnexal mass suspicious of ovarian cancer. The patient underwent resection of the adnexal mass and histopathology revealed a mature teratoma predominantly composed of thyroid tissue showing high levels of sodium iodide symporter protein expression. Following struma ovarii resection and disappearance of autonomous production of thyroid hormones, the patient developed hypothyroidism with severely decreased thyroid hormone levels fT4 and fT3 (fT4 0.4stic pitfalls in a case with two simultaneous causes of abnormal thyroid function due to the co-existence of struma ovarii.
  Predictive analytics based on data from remote monitoring of elderly via a personal emergency response system (PERS) in the United States can identify subscribers at high risk for emergency hospital transport. These risk predictions can subsequently be used to proactively target interventions and prevent avoidable, costly health care use. It is, however, unknown if PERS-based risk prediction with targeted interventions could also be applied in the German health care setting.
 
  The objectives were to develop and validate a predictive model of 30-day emergency hospital transport based on data from a German PERS provider and compare the model with our previously published predictive model developed on data from a US PERS provider.
 
  Retrospective data of 5805 subscribers to a German PERS service were used to develop and validate an extreme gradient boosting predictive model of 30-day hospital transport, including predictors derived from subscriber demographics, self-reported medical conditions, and a 2-year hiquality of care, and more efficient resource use.
  It was studied if early suPAR-guided anakinra treatment can prevent severe respiratory failure (SRF) of COVID-19.
 
  A total of 130 patients with suPAR ≥6 ng/ml were assigned to subcutaneous anakinra 100 mg once daily for 10 days. Primary outcome was SRF incidence by day 14 defined as any respiratory ratio below 150 mmHg necessitating mechanical or non-invasive ventilation. Main secondary outcomes were 30-day mortality and inflammatory mediators; 28-day WHO-CPS was explored. Propensity-matched standard-of care comparators were studied.
 
  22.3% with anakinra treatment and 59.2% comparators (hazard ratio, 0.30; 95% CI, 0.20-0.46) progressed into SRF; 30-day mortality was 11.5% and 22.3% respectively (hazard ratio 0.49; 95% CI 0.25-0.97). Anakinra was associated with decrease in circulating interleukin (IL)-6, sCD163 and sIL2-R; IL-10/IL-6 ratio on day 7 was inversely associated with SOFA score; patients were allocated to less severe WHO-CPS strata.
 
  Early suPAR-guided anakinra decreased SRF and restored the pro-/anti-inflammatory balance.
 
  This study was funded by the Hellenic Institute for the Study of Sepsis, Technomar Shipping Inc, Swedish Orphan Biovitrum, and the Horizon 2020 Framework Programme.
 
  NCT04357366.
 NCT04357366.
  Ichthyosis, as a debilitating disease, can cause significant physical and psychological damage to children and their families, which also includes sleep impairment. We call attention to the importance of evaluating sleep complaints in these patients, given the scarcity of studies on this subject. As the disease commonly results in severe skin injury, it can affect social relationships and the life and sleep quality of the individuals, leading to significant psychologic damage that can persist throughout their lives.
 Ichthyosis, as a debilitating disease, can cause significant physical and psychological damage to children and their families, which also includes sleep impairment. We call attention to the importance of evaluating sleep complaints in these patients, given the scarcity of studies on this subject. As the disease commonly results in severe skin injury, it can affect social relationships and the life and sleep quality of the individuals, leading to significant psychologic damage that can persist throughout their lives.