We have designed a [Fe(SH)4H]− model with the fifth proton binding either to Fe or S. We show that the energy difference between these two isomers (∆E) is hard to estimate with quantum-mechanical (QM) methods. For example, different density functional theory (DFT) methods give ∆E estimates that vary by almost 140 kJ/mol, mainly depending on the amount of exact Hartree–Fock included (0%–54%). The m

Under de senaste åren har Sverige upplevt en oroande ökning av våld, inte minst särskilt riktat mot anhöriga till dem som är involverade i gäng konflikter. Denna eskalering, som beskrivs i ett nytt blogginlägg, har nått en kritisk punkt och jämförs med den metaforiska öppningen av "Pandoras ask". Situationens allvar väcker frågor om de bredare konsekvenserna för det svenska samhället och om denna In recent years, Sweden has witnessed a concerning surge in violence, not least targeting relatives of those entangled in gang-related conflicts. This escalation, which is detailed in a new blog post, has reached a critical juncture, drawing comparisons to the metaphorical opening of "Pandora's box". The gravity of the situation raises questions about the broader implications for Swedish society a

The observation of a weak proton-emission branch in the decay of the 3174keV 53mCo isomeric state marked the discovery of proton radioactivity in atomic nuclei in 1970. Here we show, based on the partial half-lives and the decay energies of the possible proton-emission branches, that the exceptionally high angular momentum barriers, lp = 9 and lp = 7, play a key role in hindering the proton radioa

Type 1 diabetes is an autoimmune disease that affects 0.1 to nearly 1% of the population, dependent on the country, with its highest incidence around 10–15 years of age. The incidence has increased over time, approximately doubling over the past 2–3 decades. The incidence varies across the world, with the highest among populations of (Northern) European origin and the lowest in Japan. Most diabeti

Considerable efforts have been recently devoted to the task of small-scale modeling of crystal plasticity at a reasonable computational cost. A fully detailed description of plastic flows incrystals is possible only by molecular dynamics (MD) approaches, which accurately representmicromechanisms of plastic response while relying minimally on phenomenology. However, inmost applications, such an appConsiderable efforts have been recently devoted to the task of small-scale modeling of crystal plasticity at a reasonable computational cost. A fully detailed description of plastic flows in crystals is possible only by molecular dynamics (MD) approaches, which accurately represent micromechanisms of plastic response while relying minimally on phenomenology. However, in most applications, such an

This report has been written within the project Looking Back to Move Forward: a Social and Cultural History of Heating (JustHeat). The aim of the project is to unpack previous heating transitions at the home front since 1940 in order to enable more just and inclusive heating transitions in the future. The background is the notion that home heating transitions are deeply personal in the sense that

Chimney sweeps have higher incidence and mortality of cardiovascular disease (CVD), likely related to their exposure to polycyclic aromatic hydrocarbons (PAH). In order to identify underlying mechanisms of PAH-related CVD, we here investigated whether PAH exposure was associated with levels of putative CVD-related proteins in serum among currently working chimney sweeps. We enrolled 116 chimney sw

Manganese (Mn), an essential nutrient, is a neurotoxicant at high concentrations. We measured Mn concentrations in repeated blood and hair samples collected from 449 pregnant women living near banana plantations with extensive aerial spraying of Mn-containing fungicide mancozeb in Costa Rica, and examined environmental and lifestyle factors associated with these biomarkers. Mean blood Mn and geome

The aim of this study was to quantify bisphenol A (BPA) concentrations in saliva and urine before and after treatment with dental polymer-based restorative materials to assess if placement of this material is associated with increased BPA levels in saliva and urine. Twenty individuals in need of at least one dental restoration with polymer-based restorative material were included in this study. Th

Background: Pesticide use is increasing in low- and middle-income countries (LMICs) including Costa Rica. This increase poses health risks to farm owners, farm workers, and communities living near agricultural farms. Objective: We aimed to examine the health effects associated with occupational pesticide exposure in farm owners and workers from conventional and organic smallholder farms in Costa R

Background: Prenatal exposure to mixtures of endocrine disrupting chemicals (EDC) has the potential to disrupt human metabolism. Prenatal periods are especially sensitive as many developmental processes are regulated by hormones. Prenatal exposure to EDCs has inconsistently been associated with children's body mass index (BMI) and obesity. The objective of this study was to investigate if prenatal

Icke-förskriven användning av opioidläkemedel, såsom tramadol, är ett stort globalt hälsoproblem. I Sverige har användningen av tramadol bland unga uppmärksammats stort och lyfts fram som ett nytt droganvändningsmönster. Det övergripande syftet med denna licentiatuppsats är att utforska droganvändningsförlopp och processen att försöka sluta med droger bland unga med erfarenhet av problematiskt traNon-medical use of prescription opioids, such as tramadol, is a major global health concern. In Sweden, tramadol use among young people is widely recognized and highlighted as a novel drug use pattern. The overall aim of this licentiate thesis is to explore drug use trajectories and the process of attempting to quit drugs among young people with experiences of problematic tramadol use. 24 qualitat

In Europe thyroid ultrasound has been used at outpatient endocrine clinics since many years, and in southern Sweden only during the last years. Ultrasound has a role in the investigation of Graves' disease, subacute thyroiditis, gestational thyrotoxicosis, postpartum thyroiditis, amiodarone thyrotoxicosis and goiter with or without adenoma, but adenomas are usually investigated by endocrine surgeo

Background Population-based studies have indicated an increase in bone turnover in hyperthyroidism with a subsequent decrease in bone mineral density and an increased risk of fractures, especially in postmenopausal women. However, heterogeneity between studies prevents a definitive conclusion. Graves' disease (GD) is an autoimmune disease, and it is the most common cause of hyperthyroidism. The ai