Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride

In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated nickel cluster calculations. We use three hybrid functionals: the popular B3LYP, Becke's newest optimized functional Becke98, and the simple FSLYP functional (50% Hartree-Fock and 50% Slater exchange and LYP gradient-corrected correlation functional) with two basis sets: all-electron (AE) Wachters+f basis set and Stuttgart RSC effective core potential (ECP) and basis set. We find that, overall, the best agreement with experiment, comparable to that of the high-level CASPT2, is obtained with B3LYP/AE, closely followed by Becke98/AE and Becke98/ECP. FSLYP/AE and B3LYP/ECP give slightly worse agreement with experiment, and FSLYP/ECP is the only method among the ones we studied that gives an unaceptably large error, underestimating the dissociation energy of nickel dimer by 28%, and being in the largest disagreement with the experiment and the other theoretical predictions.Comment: 17 pages, 7 tables, 7 figures; submitted to J. Chem. Phys.; Revtex4/LaTeX2e. v2 (8/5/04): New (and better) ECP results, without charge density fitting (which was found to give large errors). Subtracted the relativistic corrections from all experimental value

The temperature dependence of hysteretic processes in Co nanowires arrays

In this paper, the temperature dependence of the hysteretic processes of Co nanowires, squarelly ordered in an array prepared by electrodeposition in nanopores of alumina membranes was analyzed. Both the magnetostatic interactions induced in the nanowires arrays and the thermal stresses (radial, azimuthal and axial stresses), which appear during the cooling of the system (nanowire and alumina template) from room temperature to 3 K was evaluated. The analysis of thermal induced stresses provides useful informations concerning the magnetic anisotropy in the Co nanowires. The temperature dependence of the remanent magnetization and coercitive field as an effect of the induced thermal stresses and magnetostatic interactions between nanowires was studied

New oral anticoagulants and their reversal agents

Atrial fibrillation is a commonly encountered pathology in medical practice, and its prevalence has shown a continuous rise over the past years. Atrial fibrillation has a significant impact on patients\u27 quality of life, not only due to the standard anticoagulant treatment with vitamin K antagonists that require close monitoring and dose adjustment, but also due to the fragile equilibrium between hemorrhagic and thrombotic risks. The introduction of new oral anticoagulants (NOACs) in the treatment guidelines for atrial fibrillation has improved the quality of life, as NOACs do not require close monitoring or dose adjustments. However, even if the safety profile of the NOACs regarding the hemorrhagic risk is superior to vitamin K antagonists, the problem raised by an unexpected hemorrhage (e.g. severe hemorrhage after an accident) and the need for efficient hemostasis in a chronic anticoagulated patient has remained unsolved. To find a solution for this problem, reversal agents for NOACs have been developed and tested, and two of them, idarucizumab and andexanet-alpha, have already been approved by the FDA, thus making NOACs increasingly appealing as a choice of anticoagulation treatment

Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories

The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction correction (pseudo-SIC), the hybrid functional (combined local exchange plus Hartree-Fock exchange), and the local spin density SIC (SIC-LSD) method. Each method treats correlation among the five Mn 3d orbitals (per spin), including their hybridization with three O $2p$ orbitals in the valence bands and their changes with pressure. The focus is on comparison of the methods for rocksalt MnO (neglecting the observed transition to the NiAs structure in the 90-100 GPa range). Each method predicts a first-order volume collapse, but with variation in the predicted volume and critical pressure. Accompanying the volume collapse is a moment collapse, which for all methods is from high-spin to low-spin (5/2 to 1/2), not to nonmagnetic as the simplest scenario would have. The specific manner in which the transition occurs varies considerably among the methods: pseudo-SIC and SIC-LSD give insulator-to-metal, while LDA+U gives insulator-to-insulator and the hybrid method gives an insulator-to-semimetal transition. Projected densities of states above and below the transition are presented for each of the methods and used to analyze the character of each transition. In some cases the rhombohedral symmetry of the antiferromagnetically ordered phase clearly influences the character of the transition.Comment: 14 pages, 9 figures. A 7 institute collaboration, Updated versio

Detailed Glacier Area Change Analysis in the European Alps with Deep Learning

Glacier retreat is a key indicator of climate change and requires regular updates of the glacier area. Recently, the release of a new inventory for the European Alps showed that glaciers continued to retreat at about 1.3% per year from 2003 to 2015. The outlines were produced by manually correcting the results of a semi-automatic method applied to Sentinel-2 imagery. In this work we develop a fully-automatic pipeline based on Deep Learning to investigate the evolution of the glaciers in the Alps from 2015 to present (2023). After outlier filtering, we provide individual estimates for around 1300 glaciers, representing 87% of the glacierized area. Regionally we estimate an area loss of -1.8% per year, with large variations between glaciers. Code and data are available at https://github.com/dcodrut/glacier_mapping_alps_tccml

The Cis-regulatory Logic of the Mammalian Photoreceptor Transcriptional Network

The photoreceptor cells of the retina are subject to a greater number of genetic diseases than any other cell type in the human body. The majority of more than 120 cloned human blindness genes are highly expressed in photoreceptors. In order to establish an integrative framework in which to understand these diseases, we have undertaken an experimental and computational analysis of the network controlled by the mammalian photoreceptor transcription factors, Crx, Nrl, and Nr2e3. Using microarray and in situ hybridization datasets we have produced a model of this network which contains over 600 genes, including numerous retinal disease loci as well as previously uncharacterized photoreceptor transcription factors. To elucidate the connectivity of this network, we devised a computational algorithm to identify the photoreceptor-specific cis-regulatory elements (CREs) mediating the interactions between these transcription factors and their target genes. In vivo validation of our computational predictions resulted in the discovery of 19 novel photoreceptor-specific CREs near retinal disease genes. Examination of these CREs permitted the definition of a simple cis-regulatory grammar rule associated with high-level expression. To test the generality of this rule, we used an expanded form of it as a selection filter to evolve photoreceptor CREs from random DNA sequences in silico. When fused to fluorescent reporters, these evolved CREs drove strong, photoreceptor-specific expression in vivo. This study represents the first systematic identification and in vivo validation of CREs in a mammalian neuronal cell type and lays the groundwork for a systems biology of photoreceptor transcriptional regulation

The Earliest Stage of Galactic Star Formation

Using a recently-developed technique to estimate gas temperatures ($T_\textrm{SF}$) in star-forming regions from large photometric surveys, we propose a diagram, analogous to the Hertzsprung-Russell diagram for individual stars, to probe the evolution of individual galaxies. On this $T_\textrm{SF}$-sSFR (specific star formation rate) diagram, a small fraction of star-forming galaxies appear to be dominated by different feedback mechanisms than typical star-forming galaxies. These galaxies generically have younger stellar populations, lower stellar masses and increase in relative abundance towards higher redshifts, so we argue that these objects are in an earlier stage of galactic star formation. Further, Hubble observations find that these "core-forming" galaxies also exhibit distinct morphology, and that tracks on the $T_\textrm{SF}$-sSFR diagram are also a morphological sequence. Thus, unlike starburst phases which can be triggered environmentally, these earliest, core-forming galaxies, appear to be a stage that typical galaxies go through early in their star formation history. We therefore argue that most galaxies first go through a core formation stage, then subsequently disk formation, and finally become quiescent.Comment: ApJL 949, L3

Phenology and temperature‐dependent development of Ceutorhynchus assimilis, a potential biological control agent for Lepidium draba

Lepidium draba (Brassicaceae) is a major concern for agriculture and biodiversity in the western United States. As current control methods do not provide long-term, sustainable solutions, research has been conducted to find biological control agents. Ceutorhynchus assimilis is one of the currently investigated candidates. Known as oligophagous in the literature, a specialist clade of this root-galling weevil exists in southern Europe. This raised the question of its ability to survive in colder climates in the target range. We investigated the phenology of C. assimilis in the field in southern France (specialist clade) and Romania (generalist clade) and measured various temperature-dependent parameters in the laboratory. In both ranges, weevils were univoltine. Oviposition in autumn started later in France compared to Romania, while mature larvae exited galls (to pupate in the soil) earlier the following year. On average, 25% and 32% of galls from France and Romania were completely below the soil surface, respectively, and this appeared to depend on soil substrate. Weevils transported from France to Romania were able to develop, but at a much lower rate than Romanian weevils. Mortality of overwintering larvae of both clades increased with decreasing temperature and exposure time. At −5°C, lethal times Lt50 and Lt95 were 15 and 42 days for the specialist clade and 26 and 72 days for the generalist clade. A higher proportion of third instar larvae compared to first and second instar larvae survived. Pupation time at different temperatures did not differ between weevils from France or Romania. A climate match model (comparing winter temperatures) indicated that the specialist clade of C. assimilis from France has the potential to establish in some parts of the target range (e.g. Washington, Oregon, California). However, temperature extremes and winters without snow cover will likely limit its establishment unless rapid adaptive evolution takes place

HERA Physics Beyond the Standard Model

The prospects of physics beyond the standard model in deep inelastic scattering are reviewed, emphasizing some scenarios which attained attention after the observation of an excess of events with large momentum transfer at HERA.Comment: 8 pages, LaTeX, uses iop style files and axodraw.sty, Talk presented at the 3rd UK Phenomenology Workshop on HERA Physics, September 1998, Durha

New oral anticoagulants and their reversal agents

Atrial fibrillation is a commonly encountered pathology in medical practice, and its prevalence has shown a continuous rise over the past years. Atrial fibrillation has a significant impact on patients\u27 quality of life, not only due to the standard anticoagulant treatment with vitamin K antagonists that require close monitoring and dose adjustment, but also due to the fragile equilibrium between hemorrhagic and thrombotic risks. The introduction of new oral anticoagulants (NOACs) in the treatment guidelines for atrial fibrillation has improved the quality of life, as NOACs do not require close monitoring or dose adjustments. However, even if the safety profile of the NOACs regarding the hemorrhagic risk is superior to vitamin K antagonists, the problem raised by an unexpected hemorrhage (e.g. severe hemorrhage after an accident) and the need for efficient hemostasis in a chronic anticoagulated patient has remained unsolved. To find a solution for this problem, reversal agents for NOACs have been developed and tested, and two of them, idarucizumab and andexanet-alpha, have already been approved by the FDA, thus making NOACs increasingly appealing as a choice of anticoagulation treatment