Miracle-dz/UniFAR-FTUs huggingface dataset:
Hybrid-Monte-Carlo simulation of the tight-binding model of graphene with partially screened Coulomb interactions

We report on Hybrid-Monte-Carlo simulations of the tight-binding model with long-range Coulomb interactions for the electronic properties of graphene. We investigate the spontaneous breaking of sublattice symmetry corresponding to a transition from the semimetal to an antiferromagnetic insulating phase. Our short-range interactions thereby include the partial screening due to electrons in higher energy states from ab initio calculations based on the constrained random phase approximation [T.O. Wehling {\it et al.}, Phys.Rev.Lett. {\bf 106}, 236805 (2011)]. In contrast to a similar previous Monte-Carlo study [M.V. Ulybyshev {\it et al.}, Phys.Rev.Lett. {\bf 111}, 056801 (2013)] we also include a phenomenological model which describes the transition to the unscreened bare Coulomb interactions of graphene at half filling in the long-wavelength limit. Our results show, however, that the critical coupling for the antiferromagnetic Mott transition is largely insensitive to the strength of these long-range Coulomb tails. They hence confirm the prediction that suspended graphene remains in the semimetal phase when a realistic static screening of the Coulomb interactions is included.
Effects of non-homogeneity and oxide coating on silver nanowire networks under electrical stress: comparison between experiment and modeling

Silver nanowire (AgNW) networks are among the most promising indium-free, flexible transparent electrodes for energy, lighting and heating devices. However, the lack of stability of such networks is a key factor that limits their industrial application. While applications require homogeneous networks, non-homogeneous AgNW networks are intentionally prepared in the present work to probe the mechanisms leading to failure under electrical stress. We show that induced non-homogeneities have a strong impact both on the spatial distribution of temperature (measured by IR imaging) and the current density throughout the electrode (as deduced from modeling). Regions with higher current density under elevated electrical stress are correlated to the origin of degradation. Furthermore, the influence of a zinc oxide (ZnO) layer on electrical performances of non-homogeneous specimens is studied. Thanks to ZnO coating, the tortuosity of electrical potential lines measured by the one-probe mapping technique is much lower than for bare networks. Additionally, coated network electrical failure occurs at 40% higher voltage compared to bare network, over 18 V, while reaching superior power-induced heating of 360 °C. The results presented here will contribute to the design and fabrication of more robust nanowire networks, particularly for application in transparent heaters.
Effect of Porous Media and Sodium Dodecyl Sulphate Complex System on Methane Hydrate Formation

Hydrates are mainly stored in the pores of the sedimentary layer, so their formation and storage characteristics in pores are particularly important for the exploitation and utilization of hydrates. Meanwhile, in order to study the rapid formation methods of hydrate, 300 ppm of sodium dodecyl sulfate (SDS) solutions mixed with alumina and silica particles, respectively, were used for investigating the hydrate formation in the pores of porous media under the conditions of 275.15 K and 7 MPa. The particle sizes of alumina and silica were 2, 4, and 6 mm. The experimental results indicated porous media with smaller size could shorten the induction time of the hydrate formation and increase the final gas uptake. In dissolution period and induction period, gas consumption of hydrate formation in alumina particles was larger than that in silica, but the reverse in the growth period. The hydrate formed in alumina particles had a better gas storage ability. In the used SDS solution, the positive charges produced b.
Injury Profile among Elite Youth Male Football Players in a German Academy

Abstract Studies that report injuries in elite youth football players are scarce. So far, no such studies have been reported in Germany. The aim of this study is to descriptively and statistically report the incidence of injuries that resulted in time-loss ≥ 4 days in the TSG Hoffenheim football academy by 138 male players aged between 12 and 19 years during one season. A total of 109 injuries were sustained by 76 players: 6.9 injuries occurred per 1000 hours of matches (95% CI, 5.0–9.6) and 0.7 injuries per 1000 hours of training (95% CI, 0.5–0.9) with a ratio of 9.8. Some 66% of all injuries occurred during matches. Injuries involved the lower limb (81%), upper limb (9%), head & neck (5%) and trunk injuries (5%). 21 (19%) of all injuries were regarded as severe and resulted in time-loss > 28 days. U16–U19 teams sustained more injuries (74, 68%) than U12–U15 (35, 32%) (P= 0.032). The most frequent diagnosis was thigh strain (22%). Time-loss ranged from 4–339 days (SD: 40, Average: 23). Many injuries were a result of strain. Available injury prevention programs should be adhered to more strictly. Dedicated epidemiological studies are needed to optimize focused injury prevention programs.
Critical factors affecting the albumin binding of half-sandwich Ru(II) and Rh(III) complexes of 8-hydroxyquinolines and oligopyridines.

There is significant interest today in the interaction of half-sandwich anticancer organometallic complexes with proteins. It is considered as a crucial factor in the transport and mode of action of these compounds; thus it can affect their overall pharmacological and toxicological profiles. Albumin binding of high stability Ru(ii)(η6-p-cymene) and Rh(iii)(η5-C5Me5) complexes formed with 8-hydroxyquinoline, its 5-chloro-7-((proline-1-yl)methyl) substituted derivative, 2,2'-bipyridine and 1,10-phenanthroline is discussed herein. The interaction with human serum albumin in terms of kinetic aspects, binding strength and possible binding sites was studied in detail by means of various methods such as 1H NMR spectroscopy, UV-visible spectrophotometry, steady-state and time-resolved fluorometry, ultrafiltration and capillary zone electrophoresis. Ru(ii)(η6-p-cymene)(2,2'-bipyridine) and Ru(ii)(η6-p-cymene)(1,10-phenanthroline) complexes do not bind to the protein measurably, most probably due to kinetic reasons. However, other complexes bind significantly to albumin with fairly different kinetics to albumin. The binding affinity towards hydrophobic binding pockets shows correlation with lipophilicity along with the actual charge of the respective complexes. The studied complexes preserve their original structure upon interaction with albumin. Formation constants computed for the binding of these metal complexes to histidine-containing model oligopeptides demonstrated significant ternary complex formation, pointing out the importance of histidine coordination in the binding of these types of complexes.
Use of integrated metabolomics, transcriptomics, and signal protein profile to characterize the effector function and associated metabotype of polarized macrophage phenotypes

MΦs display remarkable plasticity and the ability to activate diverse responses to a host of intracellular and external stimuli. Despite extensive characterization of M1 MΦs and a broad set of M2 MΦs, comprehensive characterization of functional phenotype and associated metabotype driving this diverse MΦ activation remains. Herein, an ex vivo model was utilized to produce 6 MΦ functional phenotypes. Isolated CD14+ PBMCs were differentiated into resting M0 MΦs, and then polarized into M1 (IFN‐γ/LPS), M2a (IL‐4/IL‐13), M2b (IC/LPS), M2c (IL‐10), and M2d (IL‐6/LIF) MΦs. The MΦs were profiled using a bioanalyte matrix of 4 cell surface markers, ∼50 secreted proteins, ∼800 expressed myeloid genes, and ∼450 identified metabolites relative to M0 MΦs. Signal protein and expressed gene profiles grouped the MΦs into inflammatory (M1 and M2b) and wound resolution (M2a, M2c, and M2d) phenotypes; however, each had a unique metabolic profile. While both M1 and M2b MΦs shared metabotype profiles consistent with an inflammatory signature; key differences were observed in the TCA cycle, FAO, and OXPHOS. Additionally, M2a, M2c, and M2d MΦs all profiled as tissue repair MΦs; however, metabotype differences were observed in multiple pathways including hexosamine, polyamine, and fatty acid metabolism. These metabolic and other key functional distinctions suggest phagocytic and proliferative functions for M2a MΦs, and angiogenesis and ECM assembly capabilities for M2b, M2c, and M2d MΦs. By integrating metabolomics into a systems analysis of MΦ phenotypes, we provide the most comprehensive map of MΦ diversity to date, along with the global metabolic shifts that correlate to MΦ functional plasticity in these phenotypes.
WIND transcription factors orchestrate wound‐induced callus formation, vascular reconnection and defense response in Arabidopsis

Summary Wounding triggers de novo organogenesis, vascular reconnection and defense response but how wound stress evoke such a diverse array of physiological responses remains unknown. We previously identified AP2/ERF transcription factors, WOUND INDUCED DEDIFFERENTIATION1 (WIND1) and its homologs, WIND2, WIND3 and WIND4, as key regulators of wound‐induced cellular reprogramming in Arabidopsis. To understand how WIND transcription factors promote downstream events, we performed time‐course transcriptome analyses after WIND1 induction. We observed a significant overlap between WIND1‐induced genes and genes implicated in cellular reprogramming, vascular formation and pathogen response. We demonstrated that WIND transcription factors induce several reprogramming genes to promote callus formation at wound sites. We, in addition, showed that WIND transcription factors promote tracheary element formation, vascular reconnection and resistance to Pseudomonas syringae pv. tomato DC3000. These results indicate that WIND transcription factors function as key regulators of wound‐induced responses by promoting dynamic transcriptional alterations. This study provides deeper mechanistic insights into how plants control multiple physiological responses after wounding.
Implementation of Data-Based Decision-Making: Linking Research From the Special Series to Practice

The papers in the special series describe the role of data-based decision-making (DBDM) in improving the outcomes of students with learning disabilities based on research across Germany, the Netherlands, and the United States. The articles address multiple aspects of a model of DBDM that includes the role of teacher knowledge, skills, beliefs, and sources of professional learning and the role of systems-level factors in improving student achievement. In this article, the conclusions of each paper are described in terms of that model. The papers illustrate that DBDM can improve achievement for students with learning disabilities through a DBDM process called data-based individualization (DBI)—especially if teachers have innovative supports (e.g., new technologies). For teachers, DBDM professional development (PD) can improve DBDM knowledge and implementation, but PD may not be adequate in all cases, with practical experience playing a central role. In addition, classroom-level DBDM may not translate to success for students with learning disabilities. Finally, the articles reveal a need to focus more on systems-level factors in successful DBDM systems like DBI—especially when implemented outside the experimental context. These findings provide a contemporary lens on DBDM as it related to students with learning disabilities and establish foci for future research.
Interaction between Apo A-II –265T > C polymorphism and dietary total antioxidant capacity on some oxidative stress and inflammatory markers in patients with type 2 diabetes mellitus

Abstract This work aims to examine the interaction between apo A2 (Apo A-II) –265T > C SNP and dietary total antioxidant capacity (DTAC) on inflammation and oxidative stress in patients with type 2 diabetes mellitus. The present cross-sectional study included 180 patients (35–65 years) with identified Apo A-II genotype. Dietary intakes were assessed by a FFQ. DTAC was computed using the international databases. IL-18 (IL18), high-sensitivity C-reactive protein (hs-CRP), pentraxin (PTX3), serum total antioxidant capacity (TAC), superoxide dismutase (SOD) activity and 8-isoprostaneF2α (PGF2α) markers were obtained according to standard protocols. General linear model was used to evaluate the interaction. The interaction of gene and DTAC (P FRAP = 0·039 and P ORAC = 0·042) on PGF2α level was significant after adjusting for confounders. A significant interaction was observed on IL18 level (P ORAC = 0·018 and P FRAP = 0·048) and SOD (P TEAC = 0·037) in obese patients. Among patients whose DTAC was higher than the median intake, the levels of hs-CRP and PGF2α were significantly higher only in individuals with CC genotype. Serum TAC (P FRAP = 0·030, P ORAC = 0·049) and SOD were significantly lower in the CC genotype. There was a favourable relationship between the high-DTAC and SOD (obese: P TEAC = 0·034, non-obese: P FRAP = 0·001, P TRAP < 0·0001, P TEAC = 0·003 and P ORAC = 0·001) and PGF2α (non-obese: P ORAC = 0·024) in T-allele carriers. The rs5082 SNP interacts with DTAC to influence several cardiometabolic risk factors. Also, we found dietary recommendations for antioxidant-rich foods intake might be useful in the prevention of diabetes complications in the T carrier more effectively than the CC genotype. Future large studies are required to confirm these results.
On the proximate Kitaev quantum-spin liquid α-RuCl3: thermodynamics, excitations and continua

This topical review provides an overview over recent thermodynamic, infrared, and THz results on the proximate Kitaev spin-liquid. Quantum-spin liquids are exotic phases characterized by the absence of magnetic ordering even at the lowest temperatures and by the occurrence of fractionalized spin excitations. Among those, Kitaev spin liquids are most fascinating as they belong to the rare class of model systems, that can be solved analytically by decomposing localized spins S = 1/2 into Majorana fermions. The main aim of this review is to summarize experimental evidence obtained by THz spectroscopy and utilizing heat-capacity experiments, which point to the existence of fractionalized excitations in the spin-liquid state, which in α-RuCl3 exists at temperatures just above the onset of magnetic order or at in-plane magnetic fields just beyond the quantum-critical point where antiferromagnetic order becomes suppressed. Thermodynamic and spectroscopic results are compared to theoretical predictions and model calculations. In addition, we document recent progress in elucidating the sub-gap (<1 eV) electronic structure of the 4d 5 ruthenium electrons to characterize their local electronic configuration. The on-site excitation spectra of the d electrons below the optical gap can be consistently explained using a spin–orbit coupling constant of ∼170 meV and the concept of multiple spin–orbital excitations. Furthermore, we discuss the phonon spectra of the title compound including rigid-plane shear and compression modes of the single molecular layers. In recent theoretical concepts it has been shown that phonons can couple to Majorana fermions and may play a substantial role in establishing the half-integer thermal quantum Hall effect observed in this material.
Relationship between Plasma and Intracellular Concentrations of Bedaquiline and Its M2 Metabolite in South African Patients with Rifampin-Resistant Tuberculosis

Bedaquiline is recommended for the treatment of all patients with rifampin-resistant tuberculosis (RR-TB). Bedaquiline accumulates within cells, but its intracellular pharmacokinetics have not been characterized, which may have implications for dose optimization. ABSTRACT Bedaquiline is recommended for the treatment of all patients with rifampin-resistant tuberculosis (RR-TB). Bedaquiline accumulates within cells, but its intracellular pharmacokinetics have not been characterized, which may have implications for dose optimization. We developed a novel assay using high-performance liquid chromatography-tandem mass spectrometry (LC-MS/MS) to measure the intracellular concentrations of bedaquiline and its primary metabolite M2 in patients with RR-TB in South Africa. Twenty-one participants were enrolled and underwent sparse sampling of plasma and peripheral blood mononuclear cells (PBMCs) at months 1, 2, and 6 of treatment and at 3 and 6 months after bedaquiline treatment completion. Intensive sampling was performed at month 2. We used noncompartmental analysis to describe plasma and intracellular exposures and a population pharmacokinetic model to explore the relationship between plasma and intracellular pharmacokinetics and the effects of key covariates. Bedaquiline concentrations from month 1 to month 6 of treatment ranged from 94.7 to 2,540 ng/ml in plasma and 16.2 to 5,478 ng/ml in PBMCs, and concentrations of M2 over the 6-month treatment period ranged from 34.3 to 496 ng/ml in plasma and 109.2 to 16,764 ng/ml in PBMCs. Plasma concentrations of bedaquiline were higher than those of M2, but intracellular concentrations of M2 were considerably higher than those of bedaquiline. In the pharmacokinetic modeling, we estimated a linear increase in the intracellular-plasma accumulation ratio for bedaquiline and M2, reaching maximum effect after 2 months of treatment. The typical intracellular-plasma ratios 1 and 2 months after start of treatment were 0.61 (95% confidence interval [CI]: 0.42 to 0.92) and 1.10 (95% CI: 0.74 to 1.63) for bedaquiline and 12.4 (95% CI: 8.8 to 17.8) and 22.2 (95% CI: 15.6 to 32.3) for M2. The intracellular-plasma ratios for both bedaquiline and M2 were decreased by 54% (95% CI: 24 to 72%) in HIV-positive patients compared to HIV-negative patients. Bedaquiline and M2 were detectable in PBMCs 6 months after treatment discontinuation. M2 accumulated at higher concentrations intracellularly than bedaquiline, supporting in vitro evidence that M2 is the main inducer of phospholipidosis.
Hormone Immunoassay Interference: A 2021 Update

Immunoassays are powerful qualitative and quantitative analytical techniques. Since the first description of an immunoassay method in 1959, advances have been made in assay designs and analytical characteristics, opening the door for their widespread implementation in clinical laboratories. Clinical endocrinology is closely linked to laboratory medicine because hormone quantification is important for the diagnosis, treatment, and prognosis of endocrine disorders. Several interferences in immunoassays have been identified through the years; although some are no longer encountered in daily practice, cross-reaction, heterophile antibodies, biotin, and anti-analyte antibodies still cause problems. Newer interferences are also emerging with the development of new therapies. The interfering substance may be exogenous (e.g., a drug or substance absorbed by the patient) or endogenous (e.g., antibodies produced by the patient), and the bias caused by interference can be positive or negative. The consequences of interference can be deleterious when clinicians consider erroneous results to establish a diagnosis, leading to unnecessary explorations or inappropriate treatments. Clinical laboratories and manufacturers continue to investigate methods for the detection, elimination, and prevention of interferences. However, no system is completely devoid of such incidents. In this review, we focus on the analytical interferences encountered in daily practice and possible solutions for their detection or elimination.
A Comparative Multimodal Meta-analysis of Anisotropy and Volume Abnormalities in White Matter in People Suffering From Bipolar Disorder or Schizophrenia

Abstract Schizophrenia (SZ) and bipolar disorder (BD) share some similarities in terms of genetic-risk genes and abnormalities of gray-matter structure in the brain, but white matter (WM) abnormalities have not been studied in depth. We undertook a comparative multimodal meta-analysis to identify common and disorder-specific abnormalities in WM structure between SZ and BD. Anisotropic effect size-signed differential mapping software was used to conduct a comparative meta-analysis of 68 diffusion tensor imaging (DTI) and 34 voxel-based morphometry (VBM) studies comparing fractional anisotropy (FA) and white matter volume (WMV), respectively, between patients with SZ (DTI: N = 1543; VBM: N = 1068) and BD (DTI: N = 983; VBM: N = 518) and healthy controls (HCs). The bilateral corpus callosum (extending to the anterior and superior corona radiata) showed shared decreased WMV and FA in SZ and BD. Compared with BD patients, SZ patients showed remarkable disorder-specific WM abnormalities: decreased FA and increased WMV in the left cingulum, and increased FA plus decreased WMV in the right anterior limb of the internal capsule. SZ patients showed more extensive alterations in WM than BD cases, which may be the pathophysiological basis for the clinical continuity of both disorders. The disorder-specific regions in the left cingulum and right anterior limb of the internal capsule provided novel insights into both disorders. Our study adds value to further understanding of the pathophysiology, classification, and differential diagnosis of SZ and BD.
How Deviation of Nasal Septum Affects Nasal Appearance in Unilateral Cleft Patients: A Study Using Cone-Beam Computed Tomography

Aim: To quantitatively evaluate the relationship between nasal appearance and nasal septum deviation in unilateral complete cleft patients using cone-beam computed tomography. Method: Cone-beam computed tomography images of 180 patients with unilateral cleft lip/palate from June 2014 to June 2017 were used in the study. None of the subjects had undergone septoplasty. The data were compared between the 2 groups to elucidate the relationship between nasal appearance and deviated nasal septum in unilateral complete cleft patients. Results: The mean age of a total of 180 patients (126 males and 54 females) was 14.58 years, with a standard deviation of 7.10 years, ranged from 6 years old to 49 years old. Columella nasi symmetry parameters show slight positive significant association with angle of nasal septal deviation on transerve plan (r = 0.250, P < 0.001), TRSD (r = 0.323, P < 0.001) and coronal range of nasal septal deviation (r = 0.294, P < 0.001), and moderate positive significant association with coronal angle about septal deviation (r = 0.404, P < 0.001) Conclusions: Columella nasi symmetry affected by septal deviation, whereas there is lack of evidence to say symmetry of nasal tip and base affected by septal deviation. The symmetry of nasal tip and alar base are not just determined by nasal septum deviation. The nasal septum deviation show difference in different cleft type.