Miracle-dz/UniFAR-FTUs huggingface dataset:
General procedure for the calculation of accurate defect excitation energies from DFT-1/2 band structures: The case of the NV - center in diamond

A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and ab initio calculations are one of the most important tools to theoretically study their properties. However, these calculations are highly involved, due to the large supercell needed, and the computational cost can be even larger when one goes beyond the Kohn-Sham scheme to correct the band gap problem and achieve good accuracy. In this work, we present a method that overcomes these problems and provides the optical transition energies as a difference of Kohn-Sham eigenvalues; even more, provides a complete and accurate band structure of the defects in a semiconductor. Despite the original motivations, the presented methodology is a general procedure, which can be used to systematically study the optical transitions between localized levels within the band gap of any system. The method is an extension of the low-cost and parameter-free DFT-1/2 approximate quasiparticle correction, and allows it to be applied in the study of complex defects. As a benchmark, we apply the method to the ${\mathrm{NV}}^{\ensuremath{-}}$ center in diamond. The agreement with experiments is remarkable, with an accuracy of 0.1 eV. The band structure agrees with the expected qualitative features of this system, and thus provides a good intuitive physical picture by itself.
A count probability cookbok: Spurious effects and the scaling model

We study the errors brought by finite volume effects and dilution effects on the practical determination of the count probability distribution function P(sub N)(n,l), which is the probability of having N objects in a cell of volume l cubed for a set of average number density n. Dilution effects are particularly revelant to the so-called sparse sampling strategy. This work is mainly done in the framework of the Bailan & Schaeffer scaling model, which assumes that the Q-body correlation functions obey the scaling relation Xi(sub Q)(lambda r(sub l),. lambda r(sub Q) = lambda(exp -(Q-1)gamma) Xi(sub Q)(r(sub 1),. r(sub Q)). We use three synthetic samples as references to perform our analysis: a fractal generated by a Rayleigh-Levy random walk with approximately 3 x 10(exp 4) objects, a sample dominated by a spherical power-law cluster with approximately 3 x 10(exp 4) objects and a cold dark matter (CDM) universe involving approximately 3 x 10(exp 5) matter particles.
Effect of fibre reinforced plastic (FRP) roof on performance of lactating Jakhrana does

Present study investigated the use of fibre reinforced plastic (FRP) sheet roof as alternate roofing material in goat shelters. Twenty lactating goats, 10 each, housed under pen having cemented sheet roof (CR) and FRP sheet roof (PR) were managed uniformly during winter. Analysis of data revealed that microclimate and physiological responses of does were similar and does were equally comfortable. The milk yield was significantly lower up to 30 days, recorded lower trend up to 60 and 90 days of lactation in does housed under PR than does under CR. The overall mean weekly test day milk yield and body weight of does recorded under PR was significantly lower than does under CR. Results indicated that the provision of FRP roof as alternate roofing material in goat shelters in semi-arid areas may not be beneficial in increasing production of lactating goats during winter.
Widespread star formation inside galactic outflows

Several models have predicted that stars could form inside galactic outflows and that this would be a new major mode of galaxy evolution. Observations of galactic outflows have revealed that they host large amounts of dense and clumpy molecular gas, which provide conditions suitable for star formation. We have investigated the properties of the outflows in a large sample of galaxies by exploiting the integral field spectroscopic data of the large MaNGA-SDSS4 galaxy survey. We find evidence for prominent star formation occurring inside at least 30 per cent of the galactic outflows in our sample, whilst signs of star formation are seen in up to half of the outflows. We also show that even if star formation is prominent inside many other galactic outflows, this may have not been revealed as the diagnostics are easily dominated by the presence of even faint active galactic nucleus and shocks. If very massive outflows typical of distant galaxies and quasars follow the same scaling relations observed locally, then the star formation inside high-z outflows can be up to several 100 $\rm M_{\odot }~yr^{-1}$ and could contribute substantially to the early formation of the spheroidal component of galaxies. Star formation in outflows can also potentially contribute to establishing the scaling relations between black holes and their host spheroids. Moreover, supernovae exploding on large orbits can chemically enrich in situ and heat the circumgalactic and intergalactic medium. Finally, young stars ejected on large orbits may also contribute to the reionization of the Universe.
Earthquake tendency of the Himalayan seismic belt

The theory about the brittle failures of multiple locked patches in a seismogenic fault system developed by us since 2010 is introduced in the present study. It is stated by the theory that the progressive failures of locked patch result in the occurrence of earthquakes due to fault movement, where the major earthquakes occurred at its volume expansion and peak strength points are referred to as characteristic ones. We analyze the seismogenic law of characteristic earthquakes in the Islamabad-Kathmandu seismic zone that extends along Himalayan seismic belt, and assess the seismicity trend of this zone by this theory. The results indicate that a MW 8.4 ~ 8.8 characteristic earthquake will strike the central Himalaya and the magnitude parameters of the 2015 Nepal earthquakes have a great impact on judging its occurrence time. When adopting the parameters by CEDC, the zone has almost reached the critical state and the expected characteristic one will take place in a short term (most likely within 10 years), probably with some less than or equal to MW 7.0 foreshocks. When adopting the parameters by NEIC, the occurrence time of the expected characteristic one cannot be judged at present until the critical state after the occurrence of some expected less than or equal to MW 8.1 preshocks is reached. Moreover, we reproduce the generation process of the 2015 Nepal earthquakes according to the self-similarity of seismogenic law for different-order locked patches.
Formation of Fibrils by the Periplasmic Molecular Chaperone HdeB from Escherichia coli

The molecular chaperones HdeA and HdeB of the Escherichia coli (E. coli) periplasm protect client proteins from acid denaturation through a unique mechanism that utilizes their acid denatured states to bind clients. We previously demonstrated that the active, acid-denatured form of HdeA is also prone to forming inactive, amyloid fibril-like aggregates in a pH-dependent, reversible manner. In this study, we report that HdeB also displays a similar tendency to form fibrils at low pH. HdeB fibrils were observed at pH < 3 in the presence of NaCl. Similar to HdeA, HdeB fibrils could be resolubilized by a simple shift to neutral pH. In the case of HdeB, however, we found that after extended incubation at low pH, HdeB fibrils were converted into a form that could not resolubilize at pH 7. Fresh fibrils seeded from these “transformed” fibrils were also incapable of resolubilizing at pH 7, suggesting that the transition from reversible to irreversible fibrils involved a specific conformational change that was transmissible through fibril seeds. Analyses of fibril secondary structure indicated that HdeB fibrils retained significant alpha helical content regardless of the conditions under which fibrils were formed. Fibrils that were formed from HdeB that had been treated to remove its intrinsic disulfide bond also were incapable of resolubilizing at pH 7, suggesting that certain residual structures that are retained in acid-denatured HdeB are important for this protein to recover its soluble state from the fibril form.
Fractionalized Fermi liquids and exotic superconductivity in the Kitaev-Kondo lattice

Fractionalized Fermi liquids (${\mathrm{FL}}^{*}$) have been introduced as non-Fermi-liquid metallic phases, characterized by coexisting electron-like charge carriers and local moments which form a fractionalized spin liquid. Here we investigate a Kondo lattice model on the honeycomb lattice with Kitaev interactions among the local moments, a concrete model hosting ${\mathrm{FL}}^{*}$ phases based on Kitaev's ${\mathbb{Z}}_{2}$ spin liquid. We characterize the ${\mathrm{FL}}^{*}$ phases via perturbation theory, and we employ a Majorana-fermion mean-field theory to map out the full phase diagram. Most remarkably we find nematic triplet superconducting phases which mask the quantum phase transition between fractionalized and conventional Fermi liquid phases. Their pairing structure is inherited from the Kitaev spin liquid; i.e., superconductivity is driven by Majorana glue.
Association between Harmful and Addictive Perceptions of E-Cigarettes and E-Cigarette Use among Adolescents and Youth—A Systematic Review and Meta-Analysis

Background: Recognising the association between the perceived risks of e-cigarettes and e-cigarette usage among youth is critical for planning effective prevention and intervention initiatives; thus, a systematic review and meta-analysis were performed. Methods: Fourteen databases were searched for eligible studies from the Inception of database until March 2022 to examine the effect estimates of the association between perceptions of harmfulness and addictiveness and overall e-cigarette usage among adolescents and youth. Results: The meta-analysis showed that in comparison to non-users, young people who were ever e-cigarette users were two times more likely to disagree that e-cigarettes are harmful (OR: 2.20, 95% CI: 1.41–3.43) and perceived e-cigarettes as less harmful than tobacco cigarettes (OR: 2.01, 95% CI 1.47–2.75). Youths who were ever e-cigarette users were also 2.3 and 1.8 times more likely to perceive e-cigarettes as less addictive (OR: 2.28, 95% CI: 1.81–2.88) or perceive e-cigarettes as more addictive (OR: 1.82, 95% CI: 1.22–2.73) than tobacco cigarettes, as compared with non-users. The subgroup analysis reported that adolescents were more likely to believe that e-cigarettes are less harmful than tobacco cigarettes, while youth users perceived otherwise. Conclusion: the risk perceptions of e-cigarettes are associated with e-cigarette use among adolescents and youth and could be the focus of health promotion to prevent and curb the uptake of e-cigarettes among young people.
Biomimetic Magnetic Particles for the Removal of Gram-Positive Bacteria and Lipoteichoic Acid

Gram+ bacteria are very common in clinical medicine and responsible for a large number of infectious diseases. For example, Gram+ bacteria play a major role in causing bloodstream infections and sepsis. Therefore, the detection of Gram+ bacteria is of great importance for the diagnosis and treatment of infectious diseases. Furthermore, these bacteria are often present in biofilms that cover implants. Recent research work has mainly focused on the biologic activity and removal of Gram-negative bacteria or bacterial components such as lipopolysaccharides (LPS). In contrast, the effects of lipoteichoic acid (LTA) have been less well studied so the relevance of their removal from body fluids is possibly underestimated. To address this topic, we evaluated superparamagnetic iron oxide particles (SPION) carrying different peptides derived from the innate immune receptor (GP-340) for their ability to bind and remove Gram+ bacteria and LTA from different media. Our results show that, beyond S. aureus, effective agglutinating and removing of S. pneumoniae was possible. Furthermore, we were able to show for the first time that this was possible with LTA alone and that the magnetic removal of bacteria was also efficient under flow conditions. We also found that this method was able to capture Stapyhylococcus aureus from platelet concentrates, which can help to enhance the sensitivity of microbiological diagnostics, quality control measures, and blood product safety.
Constraining the contribution of active galactic nuclei to reionization

Recent results have suggested that active galactic nuclei (AGN) could provide enough photons to reionise the Universe. We assess the viability of this scenario using a semi-numerical framework for modeling reionisation, to which we add a quasar contribution by constructing a Quasar Halo Occupation Distribution (QHOD) based on Giallongo et al. observations. Assuming a constant QHOD, we find that an AGN-only model cannot simultaneously match observations of the optical depth $\tau_e$, neutral fraction, and ionising emissivity. Such a model predicts $\tau_e$ too low by $\sim 2\sigma$ relative to Planck constraints, and reionises the Universe at $z\lesssim 5$. Arbitrarily increasing the AGN emissivity to match these results yields a strong mismatch with the observed ionising emissivity at $z\sim 5$. If we instead assume a redshift-independent AGN luminosity function yielding an emissivity evolution like that assumed in Madau & Haardt model, then we can match $\tau_e$ albeit with late reionisation, however such evolution is inconsistent with observations at $z\sim 4-6$ and poorly motivated physically. These results arise because AGN are more biased towards massive halos than typical reionising galaxies, resulting in stronger clustering and later formation times. AGN-dominated models produce larger ionising bubbles that are reflected in $\sim\times 2$ more 21cm power on all scales. A model with equal parts galaxies and AGN contribution is still (barely) consistent with observations, but could be distinguished using next-generation 21cm experiments HERA and SKA-low. We conclude that, even with recent claims of more faint AGN than previously thought, AGN are highly unlikely to dominate the ionising photon budget for reionisation.
Developmental Plasticity in Butterfly Eyespot Mutants: Variation in Thermal Reaction Norms across Genotypes and Pigmentation Traits

Simple Summary The temperature experienced during organismal development can affect adult phenotypes. This phenomenon is called thermal developmental plasticity and is common for insect pigmentation. Plasticity can help organisms cope with environmental heterogeneity, such as that across yearly seasons, and might also impact how populations deal with environmental perturbation, such as climate change. Because plasticity can be adaptive and heritable, it is liable to evolve. The evolution of plasticity will depend on the availability of genetic variation contributing to variation in plasticity, and on the integration across plastic traits, which might limit opportunities for their independent evolutionary change. Here we address these two topics by focusing on thermal plasticity in butterfly wing pattern elements called eyespots, which are composed of concentric rings of different colors. We found differences in plasticity between genotypes and concluded that mutants of strong effect on pigmentation can also affect thermal plasticity therein. We also found differences in plasticity between distinct pigmentation features, suggesting plasticity can evolve somewhat independently for those features. Abstract Developmental plasticity refers to the property by which a genotype corresponds to distinct phenotypes depending on the environmental conditions experienced during development. This dependence of phenotype expression on environment is graphically represented by reaction norms, which can differ between traits and between genotypes. Even though genetic variation for reaction norms provides the basis for the evolution of plasticity, we know little about the genes that contribute to that variation. This includes understanding to what extent those are the same genes that contribute to inter-individual variation in a fixed environment. Here, we quantified thermal plasticity in butterfly lines that differ in pigmentation phenotype to test the hypothesis that alleles affecting pigmentation also affect plasticity therein. We characterized thermal reaction norms for eyespot color rings of distinct Bicyclus anynana genetic backgrounds, corresponding to allelic variants affecting eyespot size and color composition. Our results reveal genetic variation for the slope and curvature of reaction norms, with differences between eyespots and between eyespot color rings, as well as between sexes. Our report of prevalent temperature-dependent and compartment-specific allelic effects underscores the complexity of genotype-by-environment interactions and their consequence for the evolution of developmental plasticity.
Scanning Laser Ophthalmoscopy Retromode Imaging Compared to Fundus Autofluorescence in Detecting Outer Retinal Features in Central Serous Chorioretinopathy

Central serous chorioretinopathy (CSCR) is a retinal disease characterized by a heterogeneous clinical phenotype, depending on the influence of different factors in its pathogenesis, including the presence of subretinal fluid (SRF), trophism of the retinal pigmented epithelium (RPE) and choroidal hyper-permeability. Our study has the purpose of assessing the ability of scanning laser ophthalmoscopy (SLO) retromode imaging, compared to fundus autofluorescence (FAF), to identify outer retinal features in a cohort of patients with a diagnosis of CSCR. A total of 27 eyes of 21 patients were enrolled in our study. All patients underwent full ophthalmological examination, including fundus retinography, fundus fluorescein angiography, optical coherence tomography (OCT), FAF and SLO retromode imaging. For each patient, the following features were evaluated: SRF, the presence of pigmented epithelium detachment (PED), RPE dystrophy, and RPE atrophy. RPE dystrophy was further characterized according to the appearance in FAF of iso-, hyper- and hypo-autofluorescent dystrophy. The ability to identify each feature was evaluated for FAF and SLO retromode alone, compared to a multimodal imaging approach. FAF identified SRF in 11/14 eyes (78%), PED in 14/19 (74%), RPE dystrophy with iso-autofluorescence in 0/13 (0%), hyper-autofluorescence in 18/19 (95%), hypo-autofluorescence in 20/20 (100%), and RPE atrophy in 7/7 (100%). SLO retromode imaging identified SRF in 13/14 eyes (93%), PED in 15/19 (79%), RPE dystrophy with iso-autofluorescence in 13/13 (100%), hyper-autofluorescence in 13/19 (68%), hypo-autofluorescent in 18/20 (90%), and RPE atrophy in 4/7 (57%). SLO retromode imaging is able to detect retinal and RPE changes in CSCR patients with a higher sensitivity than FAF, while it is not able to identify the depth of lesions or supply qualitative information about RPE cells’ health status, meaning that it is less specific. SLO retromode imaging may have a promising role in the assessment of patients with CSCR, but always combined with other imaging modalities such as OCT and FAF.
Properties of Merger Shocks in Merging Galaxy Clusters

X-ray shocks and radio relics detected in the cluster outskirts are commonly interpreted as shocks induced by mergers of subclumps. We study the properties of merger shocks in merging galaxy clusters, using a set of cosmological simulations for the large-scale structure formation of the universe. As a representative case, we focus on the simulated clusters that undergo almost head-on collisions with mass ratio ∼2. Due to the turbulent nature of the intracluster medium, shock surfaces are not smooth, but composed of shocks with different Mach numbers. As the merger shocks expand outward from the core to the outskirts, the average Mach number, , increases in time. We suggest that the shocks propagating along the merger axis could be manifested as X-ray shocks and/or radio relics. The kinetic energy through the shocks, Fϕ, peaks at ∼1 Gyr after their initial launching, or at ∼1–2 Mpc from the core. Because of the Mach number dependent model adopted here for the cosmic-ray (CR) acceleration efficiency, their CR-energy-weighted Mach number is higher with , compared to the kinetic-energy-weighted Mach number, . Most energetic shocks are to be found ahead of the lighter dark matter (DM) clump, while the heavier DM clump is located on the opposite side of clusters. Although our study is limited to the merger case considered, the results such as the means and variations of shock properties and their time evolution could be compared with the observed characteristics of merger shocks, constraining interpretations of relevant observations.
Analytic solutions to the Maxwell–London equations and levitation force for a superconducting sphere in a quadrupole field

Recent proposals suggest using magnetically trapped superconducting spheres in the Meissner state to create low-loss mechanical oscillators with long coherence times. In these proposals the derivation of the force on the superconducting sphere and the coupling to the sphere typically relies on a vanishing penetration depth λ as well as a specific symmetry (i.e. restricting the position of the sphere to one axis) or heuristic methods (e.g. assigning an equivalent point magnetic dipole moment to the sphere). In this paper we analytically solve the Maxwell–London equations with appropriate boundary conditions for a superconducting sphere in a quadrupole field. The analytic solutions provide the full field distribution for arbitrary λ and for an arbitrary sphere position as well as the distribution of shielding currents within the sphere. We furthermore calculate the force acting on the sphere and the maximum field over the volume of the sphere. We show that for a certain range of λ the maximum field experienced by the superconducting sphere is actually lower than it is for a non-magnetic sphere.
Modelling the abundance structure of isocyanic acid (HNCO) towards the low-mass solar type protostar IRAS 16293–2422

Isocyanic acid (HNCO), the most stable of the simplest molecules containing the four main elements essential for organic chemistry, has been observed in several astrophysical environments such as molecular clouds, star-forming regions, external galaxies, and comets. In this work, we model HNCO spectral line profiles towards the low-mass solar type protostar IRAS 16293-2422 observed with the ALMA interferometer, the IRAM, JCMT, and APEX single-dish radio telescopes, and the HIFI instrument on board the Herschel Space Observatory. In star-forming environments, the HNCO emission is not always in Local Thermodynamical Equilibrium (LTE). A non-LTE radiative transfer approach is necessary to properly interpret the line profiles, and accurate collisional rate coefficients are needed. Here, we used the RADEX package with a completely new set of collisional quenching rates between HNCO and both ortho-H2 and para-H2 obtained from quantum chemical calculations yielding a novel potential energy surface in the rigid rotor approximation. We find that the lines profiles towards IRAS 16293-2422 are very well reproduced if we assume that the HNCO emission arises from a compact, dense, and hot physical component associated with the hot corino, a warm component associated with the internal part of the protostellar envelope, and a cold and more extended component associated with the outer envelope. The derived HNCO abundances from our model agree well with those computed with the NAUTILUS chemical code.