Nitrogenase is the only enzyme that can cleave the triple bond in N2, making nitrogen available to organisms. The detailed mechanism of this enzyme is currently not known, and computational studies are complicated by the fact that different density functional theory (DFT) methods give very different energetic results for calculations involving nitrogenase models. Recently, we designed a [Fe(SH)4H]

Four-wave mixing techniques, such as coherent anti-Stokes Raman spectroscopy (CARS), laser-induced grating spectroscopy (LIGS), and degenerate four-wave mixing (DFWM), have been widely used in combustion diagnostics due to their advantages of high signal-to-noise ratio (S/N), coherent signal, and spatial resolution. In this work, a nano-second pulsed laser is utilized to generate mid-infrared (nea

Boken innehåller aktuella lagändringar och domstolsbeslut för att enkelt se att medborgaren får rätt stöd. Den klara och begripliga framställningen rätar snabbt ut de flesta frågetecknen kring lagens innehåll och tillämpning.

Particle sintering and reshaping constitute the main cause for catalyst deactivation. An atomic-scale understanding of the correlation among the catalyst structure, its support, and the gas phase under realistic reaction conditions is required for its suppression. In this study, we combined high-energy grazing incidence X-ray diffraction, in situ mass spectrometry, ex situ scanning electron micros

Objectives To investigate the relation between patient characteristics at rheumatoid arthritis (RA) diagnosis and subsequent initiation of treatment with biologic disease-modifying antirheumatic drugs (bDMARDs) or targeted synthetic DMARDs (tsDMARDs). Design A retrospective cohort study. Setting and participants Consecutive patients (N=330) with early RA (symptom duration

The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the si

Background. The concept of schizotypal personality disorder (SPD) emerged from observations of personality characteristics common in relatives of schizophrenic patients. While often studied in family designs, few studies and none with genetic measures, have examined SPD in epidemiological samples. Methods. We studied individuals born in Sweden 1940–2000 with an ICD-10 diagnosis of SPD with no prio

There is increased interest in developing markers reflecting microstructural changes that could serve as outcome measures in clinical trials. This is especially important after unexpected results in trials evaluating disease-modifying therapies targeting amyloid-β (Aβ), where morphological metrics from MRI showed increased volume loss despite promising clinical treatment effects. In this study, ch

Context. In the last 15 years different ground-based spectroscopic surveys have been started (and completed) with the general aim of delivering stellar parameters and elemental abundances for large samples of Galactic stars, complementing Gaia astrometry. Among those surveys, the Gaia-ESO Public Spectroscopic Survey, the only one performed on a 8m class telescope, was designed to target 100 000 st

Background: Quantitative risk assessment (QRA) for skin sensitization is used to derive safe use levels of sensitising fragrance ingredients in products. Post-marketing surveillance of the prevalence of contact allergy to these ingredients provides relevant data to help evaluate the performance of these measures. Objectives: To determine a suitable patch test concentration for five fragrance mater

ObjectiveTo investigate associations between postural orientation errors (POEs) in patients undergoing rehabilitation for anterior cruciate ligament reconstruction (ACLR) and patient-reported outcomes (PROMs) at 2-year follow-up.DesignProspective cohort study.MethodsFifty-three participants (mean (SD) 27 (6.5) years, 24 women), (mean (range) 7 (4–10) months post ACLR) were included. At baseline, a

The polarization dependence of the split two peaks in the lone-pair region in the x-ray emission spectra has been determined at several different excitation energies for both D 2O and H 2O water. In contrast to predictions based on a narrow range of local water structures where the two peaks would be of different molecular orbital symmetry and arise from, respectively, intact and dissociated molec

How should we regulate independent central banks? The Riksbank and its monetary policy toolkit .Within what boundaries are independent central banks allowed to operate? This question is seldom discussed but has gained prominence due to the changes in monetary policy since the 2008/09 financial crisis. Notably, the Swedish central bank, the Riksbank, along with other central banks, has expanded its

Disease staging, whereby the spatial extent and load of brain pathology are used to estimate the severity of Alzheimer disease (AD), is pivotal to the gold-standard neuropathological diagnosis of AD. Current in vivo diagnostic frameworks for AD are based on abnormal concentrations of amyloid-β and tau in the cerebrospinal fluid or on PET scans, and breakthroughs in molecular imaging have opened up