Quantum Monte Carlo calculations of H2_2 dissociation on Si(001)

We present quantum Monte Carlo calculations for various reaction pathways of H$_2$ with Si(001), using large model clusters of the surface. We obtain reaction energies and energy barriers noticeably higher than those from approximate exchange-correlation functionals. In improvement over previous studies, our adsorption barriers closely agree with experimental data. For desorption, the calculations give barriers for conventional pathways in excess of the presently accepted experimental value, and pinpoint the role of coverage effects and desorption from steps.Comment: 4 pages, 1 figur

Cardiac rehabilitation in Austria: long term health-related quality of life outcomes

<p>Abstract</p> <p>Background</p> <p>The goal of cardiac rehabilitation programs is not only to prolong life but also to improve physical functioning, symptoms, well-being, and health-related quality of life (HRQL). The aim of this study was to document the long-term effect of a 1-month inpatient cardiac rehabilitation intervention on HRQL in Austria.</p> <p>Methods</p> <p>Patients (N = 487, 64.7% male, age 60.9 ± 12.5 SD years) after myocardial infarction, with or without percutaneous interventions, coronary artery bypass grafting or valve surgery underwent inpatient cardiac rehabilitation and were included in this long-term observational study (two years follow-up). HRQL was measured with both the MacNew Heart Disease Quality of Life Instrument [MacNew] and EuroQoL-5D [EQ-5D].</p> <p>Results</p> <p>All MacNew scale scores improved significantly (p < 0.001) and exceeded the minimal important difference (0.5 MacNew points) by the end of rehabilitation. Although all MacNew scale scores deteriorated significantly over the two year follow-up period (p < .001), all MacNew scale scores still remained significantly higher than the pre-rehabilitation values. The mean improvement after two years in the MacNew social scale exceeded the minimal important difference while MacNew scale scores greater than the minimal important difference were reported by 40-49% of the patients.</p> <p>Two years after rehabilitation the mean improvement in the EQ-5D Visual Analogue Scale score was not significant with no significant change in the proportion of patients reporting problems at this time.</p> <p>Conclusion</p> <p>These findings provide a first indication that two years following inpatient cardiac rehabilitation in Austria, the long-term improvements in HRQL are statistically significant and clinically relevant for almost 50% of the patients. Future controlled randomized trials comparing different cardiac rehabilitation programs are needed.</p

NNLO Photon Production with Realistic Photon Isolation

Isolated photon production at hadron colliders proceeds via direct production and fragmentation processes. Theory predictions for the isolated photon and photon-plus-jet cross section often impose idealised photon isolation criteria, eliminating the fragmentation contribution and introducing a systematic uncertainty in the comparison to data. We present NNLO predictions for the photon-plus-jet cross section with the experimental isolation including both, direct and fragmentation contributions. Predictions with two different parton-to-photon fragmentation functions are compared, allowing for an estimation of the uncertainty stemming from the only loosely constrained photon fragmentation functions

NNLO Photon Production with Realistic Photon Isolation

Isolated photon production at hadron colliders proceeds via direct production and fragmentation processes. Theory predictions for the isolated photon and photon-plus-jet cross section often impose idealised photon isolation criteria, eliminating the fragmentation contribution and introducing a systematic uncertainty in the comparison to data. We present NNLO predictions for the photon-plus-jet cross section with the experimental isolation including both, direct and fragmentation contributions. Predictions with two different parton-to-photon fragmentation functions are compared, allowing for an estimation of the uncertainty stemming from the only loosely constrained photon fragmentation functions.Comment: 11 pages, 2 figures, one table, contribution to the proceedings of "Loops and Legs in Quantum Field Theory - LL2022, 25-30 April, 2022, Ettal, Germany

NNLO Photon Production with Realistic Photon Isolation

Isolated photon production at hadron colliders proceeds via direct production and fragmentation processes. Theory predictions for the isolated photon and photon-plus-jet cross section often impose idealised photon isolation criteria, eliminating the fragmentation contribution and introducing a systematic uncertainty in the comparison to data. We present NNLO predictions for the photon-plus-jet cross section with the experimental isolation including both, direct and fragmentation contributions. Predictions with two different parton-to-photon fragmentation functions are compared, allowing for an estimation of the uncertainty stemming from the only loosely constrained photon fragmentation functions

Single photon production at hadron colliders at NNLO QCD with realistic photon isolation

Isolated photons at hadron colliders are defined by permitting only a limited amount of hadronic energy inside a fixed-size cone around the candidate photon direction. This isolation criterion admits contributions from collinear photon radiation off QCD partons and from parton-to-photon fragmentation processes. We compute the NNLO QCD corrections to isolated photon and photon-plus-jet production, including these two contributions. Our newly derived results allow us to reproduce the isolation prescription used in the experimental measurements, performing detailed comparisons with data from the LHC experiments. We quantify the impact of different photon isolation prescriptions, including no isolation at all, on photon-plus-jet cross sections and discuss possible measurements of the photon fragmentation functions at hadron colliders

Ferropericlase inclusions in ultradeep diamonds from Sao Luiz (Brazil): High Li abundances and diverse Li-isotope and trace element compositions suggest an origin from a subduction mélange

The most remarkable feature of the inclusion suite in ultradeep alluvial and kimberlitic diamonds from Sao Luiz (Juina area in Brazil) is the enormous range in Mg# [100xMg/(Mg + Fe)] of the ferropericlases (fper). The Mg-richer ferropericlases are from the boundary to the lower mantle or from the lower mantle itself when they coexist with ringwoodite or Mg- perovskite (bridgmanite). This, however, is not an explanation for the more Fe-rich members and a lowermost mantle or a “D” layer origin has been proposed for them. Such a suggested ultra-deep origin separates the Fe-rich fper-bearing diamonds from the rest of the Sao Luiz ultradeep diamond inclusion suite, which also contains Ca-rich phases. These are now thought to have an origin in the uppermost lower mantle and in the transition zone and to belong either to a peridotitic or mafic (subducted oceanic crust) protolith lithology. We analysed a new set of more Fe-rich ferropericlase inclusions from 10 Sao Luiz ultradeep alluvial diamonds for their Li isotope composition by solution MC-ICP-MS (multi collector inductively coupled plasma mass spectrometry), their major and minor elements by EPMA (electron probe micro-analyser) and their Li-contents by SIMS (secondary ion mass spectrometry), with the aim to understand the origin of the ferropericlase protoliths. Our new data confirm the wide range of ferropericlase Mg# that were reported before and augment the known lack of correlation between major and minor elements. Four pooled ferropericlase inclusions from four diamonds provided sufficient material to determine for the first time their Li isotope composition, which ranges from δ7Li + 9.6 ‰ to −3.9 ‰. This wide Li isotopic range encompasses that of serpentinized ocean floor peridotites including rodingites and ophicarbonates, fresh and altered MORB (mid ocean ridge basalt), seafloor sediments and of eclogites. This large range in Li isotopic composition, up to 5 times higher than ‘primitive upper mantle’ Li-abundances, and an extremely large and incoherent range in Mg# and Cr, Ni, Mn, Na contents in the ferropericlase inclusions suggests that their protoliths were members of the above lithologies. This mélange of altered rocks originally contained a variety of carbonates (calcite, magnesite, dolomite, siderite) and brucite as the secondary products in veins and as patches and Ca-rich members like rodingites and ophicarbonates. Dehydration and redox reactions during or after deep subduction into the transition zone and the upper parts of the lower mantle led to the formation of diamond and ferropericlase inclusions with variable compositions and a predominance of the Ca-rich, high-pressure silicate inclusions. We suggest that the latter originated from peridotites, mafic rocks and sedimentary rocks as redox products between calcite and SiO2