Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size

The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. We have systematically calculated the optimized geometries of neutral and singly charged magnesium clusters consisting of up to 21 atoms, electronic shell closures, binding energies per atom, ionization potentials and the gap between the highest occupied and the lowest unoccupied molecular orbitals. We have investigated the transition to the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other theoretical works.Comment: 30 pages, 10 figures, 3 table

SARS-CoV-2-specific immune responses and clinical outcomes after COVID-19 vaccination in patients with immune-suppressive disease

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) immune responses and infection outcomes were evaluated in 2,686 patients with varying immune-suppressive disease states after administration of two Coronavirus Disease 2019 (COVID-19) vaccines. Overall, 255 of 2,204 (12%) patients failed to develop anti-spike antibodies, with an additional 600 of 2,204 (27%) patients generating low levels (<380 AU ml−1). Vaccine failure rates were highest in ANCA-associated vasculitis on rituximab (21/29, 72%), hemodialysis on immunosuppressive therapy (6/30, 20%) and solid organ transplant recipients (20/81, 25% and 141/458, 31%). SARS-CoV-2-specific T cell responses were detected in 513 of 580 (88%) patients, with lower T cell magnitude or proportion in hemodialysis, allogeneic hematopoietic stem cell transplantation and liver transplant recipients (versus healthy controls). Humoral responses against Omicron (BA.1) were reduced, although cross-reactive T cell responses were sustained in all participants for whom these data were available. BNT162b2 was associated with higher antibody but lower cellular responses compared to ChAdOx1 nCoV-19 vaccination. We report 474 SARS-CoV-2 infection episodes, including 48 individuals with hospitalization or death from COVID-19. Decreased magnitude of both the serological and the T cell response was associated with severe COVID-19. Overall, we identified clinical phenotypes that may benefit from targeted COVID-19 therapeutic strategies

Extended abstract : Re-os geochronology and chemostratigraphy of the maikop series source rocks of Eastern Azerbaijan

The Oligocene – Miocene Maikop Series is a world‐class source interval and is the most important source rock for the petroleum systems of the South Caspian Basin and surrounding region. The Maikop is a thick (up to 3 km) succession of silty mudstones with intervals of high organic carbon content. However correlation of organic‐rich intervals within the South Caspian Basin and beyond to basins of the Eastern Paratethys is problematic. Current age constraints are based primarily on microfaunal assemblages, but the assemblages are lacking in precision and are sparsely dispersed. This study provides a numerical age datum for Maikopian strata that may be used to improve correlation of organic‐rich intervals both locally and regionally. The age date obtained was produced via Re‐Os isotope geochronology. Of the five sample suites analyzed, one Re‐Os data‐set yielded an isochron of 17.2 ± 3.2 Ma. Re‐Os data sets that failed to produce statistically meaningful isochrons provide qualitative age constraints by comparing calculated initial 187Os/188Os ratios from these samples to187Os/188Os ratios in seawater through time

Middle Eocene greenhouse warming facilitated by diminished weathering feedback

The Middle Eocene Climatic Optimum (MECO) represents a ~500-kyr period of global warming ~40 million years ago and is associated with a rise in atmospheric CO2 concentrations, but the cause of this CO2 rise remains enigmatic. Here we show, based on osmium isotope ratios (187Os/188Os) of marine sediments and published records of the carbonate compensation depth (CCD), that the continental silicate weathering response to the inferred CO2 rise and warming was strongly diminished during the MECO—in contrast to expectations from the silicate weathering thermostat hypothesis. We surmise that global early and middle Eocene warmth gradually diminished the weatherability of continental rocks and hence the strength of the silicate weathering feedback, allowing for the prolonged accumulation of volcanic CO2 in the oceans and atmosphere during the MECO. These results are supported by carbon cycle modeling simulations, which highlight the fundamental importance of a variable weathering feedback strength in climate and carbon cycle interactions in Earth’s history

Clinical Characteristics of Central European and North American Samples of Pregnant Women Screened for Opioid Agonist Treatment

BACKGROUND: Little comparable information is available regarding clinical characteristics of opioid-dependent women from different countries. In the present study, women from the USA, Canada and a Central European country, Austria, screened for participation in the Maternal Opioid Treatment Human Experimental Research study, were compared with respect to their demographic and addiction histories. METHODS: Pregnant women (n = 1,074) were screened for study participation using uniformed clinical criteria and instruments. The screening results were compared with regard to exclusion, demographics, drug use, and psychosocial and treatment histories. RESULTS: Compared to the screened US and Canadian women, Austrian women were more likely to be younger (p < 0.001), white (p < 0.001), had significantly lower levels of educational attainment (p < 0.001), were less likely to use opioids daily (p < 0.001) and more likely to have been prescribed buprenorphine (p < 0.001). Compared to both rural and urban US groups, the Austrian group was less likely to have legal issues (p < 0.001) and was younger when first prescribed agonist medication (p < 0.001). CONCLUSION: The differences between North American and European groups may offer unique insights concerning treatment and pregnancy outcomes for opioid-dependent pregnant women