Miracle-dz/UniFAR-FTUs huggingface dataset:
Theoretical Studies of the Hydrolysis of the Methyl Phosphate Anion

The mechanism for the hydrolysis of the methyl phosphate anion was studied using high-level ab initio and density functional theory methods. Starting from the molecular species CH3OPO3H-, CH3OPO3H-·(H2O), and CH3OPO3H-·(H2O)2, gas phase reaction coordinates of the proposed mechanisms were followed. Solvation free energies were evaluated using the polarizable continuum model (PCM) at the stationary point geometries. The dissociative mechanism, which involves the formation of a metaphosphate ion (PO3-), is found to be more favorable than the associative mechanism, which involves a pentacoordinated intermediate, both in the gas phase and in aqueous solution. In the dissociative mechanism, the first step is rate determining. The computed free energy of activation in solution is within 1.7 kcal/mol of the experimentally determined activation free energy for hydrolysis. The first step and the second step in the dissociative mechanism are each shown to proceed via a six-centered water-assisted transition state.
What predicts teachers’ use of digital learning in Germany? Examining the obstacles and conditions of digital learning in special education

ABSTRACT The school closures during the COVID-19 outbreak triggered ashift towards digital learning. Whilst this is amajor challenge for mainstream education, the implementation of digital learning poses an even bigger challenge for special education teachers, as they are confronted with different learning requirements which might hinder digital learning processes. Previous research identified obstacles to digital learning in mainstream education, but conditions of digital learning in special education remain unclear. This article aims to provide insights on conditions of digital learning in special education at teacher-, school-, and student-levels. We examined whether the intention to use digital learning in special education is predicted by (1) teachers’ self-efficacy, attitudes and their perceived usability of digital learning, (2) perceived organisational support and (3) perceived obstacles on student-level. Data of N = 722 special education teachers were collected during the pandemic. Results of mixed models indicate that specific self-efficacy in digital learning and perceived support were the strongest predictors for the intention to use digital learning, while alack of students’ self-regulation and parental support represented major obstacles. The results underline the need for specific training in digital learning for special education teachers, and interventions in digital learning for students with special needs.
Norwegian students’ experiences of homeschooling during the COVID-19 pandemic

ABSTRACT Norwegian teachers and school leaders had to organise and provide homeschooling for their students from March to May 2020 due to the COVID-19 pandemic. A survey conducted in May 2020 examined lower secondary school students’ experiences of distance learning. How students at different levels of academic achievement (based on grades) experienced homeschooling was compared to comparable findings from a survey conducted on students from the same schools during the autumn of 2018. The findings indicate that students experienced less support and feedback from their teachers during homeschooling, and that teachers gave more written than oral feedback to the students during homeschooling than they do in regular school. Furthermore, there was a tendency of lower efforts and self-efficacy among low-achieving students, which might be difficult to reverse when schools reopen. The findings raise growing concerns about homeschooling leading to a larger gap between high- and low-achieving students in lower secondary school.
Male-like female morphs in hummingbirds: the evolution of a widespread sex-limited plumage polymorphism

Differences in the way males and females look or behave are common in animals. However, discrete variation within sexes (sex-limited polymorphism) also occurs in several vertebrate and invertebrate lineages. In birds, female-limited polymorphism (FLP) in which some females resemble males in coloration is most prominent in hummingbirds, a group known for its morphological and behavioural sexual dimorphism. Yet, it remains unclear whether this intrasexual colour variation in hummingbirds arises through direct selection on females, or indirectly as a non-adaptive byproduct resulting from selection on males. Here, we analysed specimens from more than 300 hummingbird species to determine the extent, evolutionary history and function of FLP. We found that FLP evolved independently in every major clade and occurs in nearly 25% of hummingbird species. Using phylogenetically informed analyses, we rejected non-adaptive hypotheses that FLP is the result of indirect selection or pleiotropy across species. Instead, FLP is associated with ecology, migratory status, and marginally with social dominance, suggesting a socioecological benefit to females. Ultimately, we show that FLP is not only widespread in hummingbirds and likely adaptive, but may also be useful for understanding the evolution of female ornamentation in systems under strong sexual selection.
Fibril density reduction in keratoconic corneas

This study aims to estimate the reduction in collagen fibril density within the central 6 mm radius of keratoconic corneas through the processing of microstructure and videokeratography data. Collagen fibril distribution maps and topography maps were obtained for seven keratoconic and six healthy corneas, and topographic features were assessed to detect and calculate the area of the cone in each keratoconic eye. The reduction in collagen fibril density within the cone area was estimated with reference to the same region in the characteristic collagen fibril maps of healthy corneas. Together with minimum thickness and mean central corneal refractive power, the cone area was correlated with the reduction in the cone collagen fibrils. For the corneas considered, the mean area of keratoconic cones was 3.30 ± 1.90 mm2. Compared with healthy corneas, fibril density in the cones of keratoconic corneas was lower by as much as 35%, and the mean reduction was 17 ± 10%. A linear approximation was developed to relate the magnitude of reduction to the refractive power, minimum corneal thickness and cone area (R2 = 0.95, p < 0.001). Outside the cone area, there was no significant difference between fibril arrangement in healthy and keratoconic corneas. The presented method can predict the mean fibril density in the keratoconic eye's cone area. The technique can be applied in microstructure-based finite-element models of the eye to regulate its stiffness level and the stiffness distribution within the areas affected by keratoconus.
Conservation and turnover of miRNAs and their highly complementary targets in early branching animals

MicroRNAs (miRNAs) are crucial post-transcriptional regulators that have been extensively studied in Bilateria, a group comprising the majority of extant animals, where more than 30 conserved miRNA families have been identified. By contrast, bilaterian miRNA targets are largely not conserved. Cnidaria is the sister group to Bilateria and thus provides a unique opportunity for comparative studies. Strikingly, like their plant counterparts, cnidarian miRNAs have been shown to predominantly have highly complementary targets leading to transcript cleavage by Argonaute proteins. Here, we assess the conservation of miRNAs and their targets by small RNA sequencing followed by miRNA target prediction in eight species of Anthozoa (sea anemones and corals), the earliest-branching cnidarian class. We uncover dozens of novel miRNAs but only a few conserved ones. Further, given their high complementarity, we were able to computationally identify miRNA targets in each species. Besides evidence for conservation of specific miRNA target sites, which are maintained between sea anemones and stony corals across 500 Myr of evolution, we also find indications for convergent evolution of target regulation by different miRNAs. Our data indicate that cnidarians have only few conserved miRNAs and corresponding targets, despite their high complementarity, suggesting a high evolutionary turnover.
An early dog from southeast Alaska supports a coastal route for the first dog migration into the Americas

The oldest confirmed remains of domestic dogs in North America are from mid-continent archaeological sites dated approximately 9900 calibrated years before present (cal BP). Although this date suggests that dogs may not have arrived alongside the first Native Americans, the timing and routes for the entrance of New World dogs remain uncertain. Here, we present a complete mitochondrial genome of a dog from southeast Alaska, dated to 10 150 ± 260 cal BP. We compared this high-coverage genome with data from modern dog breeds, historical Arctic dogs and American precontact dogs (PCDs) from before European arrival. Our analyses demonstrate that the ancient dog belongs to the PCD lineage, which diverged from Siberian dogs around 16 700 years ago. This timing roughly coincides with the minimum suggested date for the opening of the North Pacific coastal (NPC) route along the Cordilleran Ice Sheet and genetic evidence for the initial peopling of the Americas. This ancient southeast Alaskan dog occupies an early branching position within the PCD clade, indicating it represents a close relative of the earliest PCDs that were brought alongside people migrating from eastern Beringia southward along the NPC to the rest of the Americas. The stable isotope δ13C value of this early dog indicates a marine diet, different from the younger mid-continent PCDs' terrestrial diet. Although PCDs were largely replaced by modern European dog breeds, our results indicate that their population decline started approximately 2000 years BP, coinciding with the expansion of Inuit peoples, who are associated with traditional sled-dog culture. Our findings suggest that dogs formed part of the initial human habitation of the New World, and provide insights into their replacement by both Arctic and European lineages.
Restriction enzyme optimization for RADseq with camel spiders (Arachnida: Solifugae)

Abstract. Phylogenetic relationships and evolutionary patterns within the arachnid order Solifugae are poorly understood and largely unresolved due to conserved morphology and scarce genomic resources. In this study, we evaluated the role of restriction endonuclease (RE) selection in double-digest restriction-site-associated DNA sequencing (ddRADseq) as a methodology for exploring the evolutionary history of solifuges and their responses to changing desert landscapes and climate. We optimized this method by using computer simulations to explore the effect of different enzyme combinations on the process in silico. Genome data are not yet available for Solifugae, so we performed the simulations using available spider, scorpion, tick, mite and xiphosuran genomes. Guided by the simulations, we then pioneered ddRADseq in Solifugae by generating data for four samples representing two families and three genera. Our results highlight the utility of simulated data and give us confidence that ddRADseq will be ideal for studying the evolution of solifuges.
Multi-objective Optimization of Mapping Dataflow Applications to MPSoCs Using a Hybrid Evaluation Combining Analytic Models and Measurements

Dataflow modeling is well suited for a large variety of applications for modern multi-core architectures, e.g., from the signal processing and the control domain. Furthermore, Design Space Exploration (DSE) can be used to explore mappings of tasks to hardware resources (cores of an MPSoC) and their scheduling to obtain optimized trade-off solutions between throughput and resource costs. However, the throughput evaluation of an implementation candidate via compilation-in-the-loop or simulation-based approaches can be extremely time-consuming. Such a deficiency is very detrimental, because a typical DSE run needs to evaluate thousands of implementation candidates. As a remedy, we propose a hybrid-adaptive DSE where a max-plus algebra-based analytic throughput calculation method is used in the initial DSE phase to enable a fast progress of the search space exploration. However, as this analysis may be inaccurate as neglecting some real-world effects like cache and scheduling overhead, throughput measurements are taken later in the DSE. Moreover, we explore the trade-off between scheduling efficiency of implementation candidates—in favor of reducing concurrency—and exploiting concurrency to a large extent for parallel execution of the application. To find solutions of highest achievable throughput, it is shown that not only highly scheduling efficient implementation candidates but also highly parallel implementation candidates are essential when determining the initial population. In this realm, we contribute a method for diversity-based population initialization. For a representative set of benchmarks, it is shown that the combination of the two major contributions allows us to find much higher throughput multi-core solutions within a given exploration time compared to a state-of-the-art DSE approach.
COPE

Prefetching helps in reducing the memory access latency in multi-banked NUCA architecture, where the Last Level Cache (LLC) is shared. In such systems, an application running on core generates significant traffic on the shared resources, the underlying network and LLC. While prefetching helps to increase application performance, but an inaccurate prefetcher can cause harm by generating unwanted traffic that additionally increases network and LLC contention. Increased network contention results in untimely prefetching of cache blocks, thereby reducing the effectiveness of a prefetcher. Prefetch accuracy is extensively used to reduce unwanted prefetches that can mitigate the prefetcher caused contention. However, the conventional prefetch accuracy parameter has major limitations in NUCA architectures. The article exposes that prefetch accuracy can create two major false-positive cases of prefetching, Under-estimation and Over-estimation problems, and false feedback loop that can mislead a prefetcher in generating more unwanted traffic. We propose a novel technique, Coordinated Prefetching for Efficient (COPE), which addresses these issues by redefining prefetch accuracy for such architectures and identifies additional parameters that can avoid generating unwanted prefetch requests. Experiment conducted using PARSEC benchmark on a 64-core system shows that COPE achieve 3% reduction in L1 cache miss rate, 12.64% improvement in IPC, 23.2% reduction in average packet latency and 18.56% reduction in dynamic power consumption of the underlying network.
Solid Oxide Fuel Cells: Microstructure of Nanoscaled La0.6Sr0.4CoO3‐δ Cathodes for Intermediate‐Temperature Solid Oxide Fuel Cells (Adv. Energy Mater. 2/2011)

Nanocrystalline La1-xSrxCoO3-δ (LSC) thin films with a nominal Sr-content of x = 0.4 were deposited on Ce0.9Gd0. 1O1.95 electrolyte substrates using a low temperature sol-gel process. The structural and chemical properties of the LSC thin films were studied after thermal treatment, which included a calcination step and a variable, extended annealing time at 700 °C or 800 °C. Transmission electron microscopy combined with selected-area electron diffraction, energy-dispersive X-ray spectrometry, and scanning transmission electron microscopy tomography was applied for the investigation of grain size, porosity, microstructure, and analysis of the local chemical composition and element distribution on the nanoscale. The area specific resistance (ASR) values of the thin film LSC cathodes, which include the lowest ASR value reported so far (ASRchem = 0.023 Ωcm2 at 600 °C) can be interpreted on the basis of the structural and chemical characterization.
Impact of Smoking on the Survival of Patients With High-risk HPV-positive HNSCC: A Meta-analysis

Background/Aim: High risk Human papillomavirus (hr-HPV) and smoking are independant risk factors for head and neck squamous cell carcinomas (HNSCC). While hr-HPV+ HNSCC has a better prognosis than smoking-associated HNSCC no systematic data are yet available about the combined risk. Patients and Methods: We performed a meta-analysis to assess the overall survival of HNSCC patients relative to the hr-HPV and smoking status. A literature review up to November 2019 was conducted in PubMed and Cochrane Library using the search terms ‘HPV, Smoking and HNSCC’. Results: Nine out of 748 articles were included, 1,436 out of 2,080 patients were hr-HPV+. The prevalence of hr-HPV+ smokers was 36%. The meta-analysis showed a significantly better 5-year overall survival for HPV+ non-smokers compared to smokers with risk ratio of 1.94 (95% confidence intervaI=1.46-2.58). Conclusion: Smoking is a negative prognostic factor for overall survival in patients with hr-HPV+ HNSCC and should thus be an important part of staging and treatment.
Impact of Colon Cancer Location on the Prognostic Significance of Nutritional Indexes and Inflammatory Markers

Background/Aim: The prognosis of colorectal cancer is reported to differ depending on the tumor site, and clinical differences depending on the site of occurrence have gained attention. The aim was to compare nutrition index and inflammatory markers according to the site of colon cancer. Patients and Methods: We retrospectively analyzed 272 cases of stage I-III colon cancer (55% males, 45% females). The clinical characteristics, nutrition index and inflammatory markers were compared between patients with right colon cancer (RCC, n=119) and those with left colon cancer (LCC, n=153), and the relapse-free survival was then compared. Results: RCC was associated with older age (p=0.03), female gender (p=0.003), higher T stage (p=0.01), elevated platelet/lymphocyte ratio (PLR) (p=0.009), and elevated CONUT score (p=0.028). The prognostic values differed between RCC and LCC (RCC: CONUT score, p=0.04, LCC: PLR, p=0.02). Conclusion: RCC was associated with an elevated CONUT score and PLR. In RCC, the CONUT score was an independent recurrence factor, and in LCC, the PLR was an independent recurrence factor.
Outcome of Radiation Therapy for Stage IVB Uterine Cervical Cancer With Distant Lymph Nodes Metastases; Sequential Irradiation for Distant Lymph Nodes Metastases

Background/Aim: This study aimed to evaluate the outcome of radiation therapy for patients with distant lymph node (LN) metastases, without organ metastases from uterine cervical cancer (UCC). Patients and Methods: Twenty-six patients with UCC with distant LN metastases received radiotherapy and were retrospectively analyzed. The sites of distant LN metastasis were as follows; Supraclavicular in 19, inguinal in nine, axillary in four, and others in three. The mean dose prescribed for these was 50 (range=40-60) Gy. Results: The 2-year overall, cause-specific, and progression-free survival, and local control of primary tumor rates were 51.3%, 51.3%, 46.9%, and 67.9%. In multivariate analysis, performance status ≥1 (p=0.007), para-aortic LN metastases (p=0.001), and lack of high-dose-rate intracavitary brachytherapy (p=0.033) were significantly associated with poor overall survival. Performance status ≥1 (p=0.004), and para-aortic LN metastases (p=0.014) were significantly associated with poor cause-specific survival. Conclusion: This study demonstrated favorable local control in patients with UCC with distant LN metastases.
An improved chemical extraction method for predicting the supply of available soil nitrogen

An improved method for predicting the supply of available soil N has been developed, based on the concept of determining simultaneously the mineral N (NO3-N+NH4-N) present in the soil at the time of sampling, and the mineralisable N that would become available during the growing season through mineralisation of organic matter. The method entails the determination, by automated colorimetry, of NO3-N and NH4-N extracted from the soil by boiling with 1M KCl. The method was evaluated, in comparison with others, using 21 soils. The values for predicted soil N supply from the various methods were correlated with the amounts of N, summated over six harvests, in the herbage of perennial ryegrass grown on the soils in pots kept under uniform conditions. The method based on extraction by boiling with 1M KCl accounted for 80% of the variation between soils in herbage N yield. A second method, based on the determination of NO3-N+NH4-N extracted by 0.05M Ba(OH)2, was equally as effective but was considered less suitable for routine use.
Investigating Woods and Barks of Some Indigenous Tree Species in North-East India for Fuel Value Analysis

Quantitative analysis of woods and barks of six indigenous tree species of north-east India grown in their natural habitat and different localities of Assam were investigated. Fuel value index, proximate analysis, ultimate analysis, and biochemical compositions were determined. The percentage weight loss by each tree species after 8 weeks of sundry was recorded in the prevailing climatic condition. It is found that fuel value index, carbon, volatile matter, and cellulose content of woods are higher than barks contrary to calorific value, nitrogen, ash, and hemicellulose content, which are found to be higher in barks than woods of all the tree species under investigation.
Sex Differences in Insulin Sensitivity are Related to Muscle Tissue Acylcarnitine But Not Subcellular Lipid Distribution

Sex differences in insulin sensitivity are present throughout the life‐span, with men having a higher prevalence of insulin resistance and diabetes compared with women. Differences in lean mass, fat mass, and fat distribution—particularly ectopic fat—have all been postulated to contribute to the sexual dimorphism in diabetes risk. Emerging data suggest ectopic lipid composition and subcellular localization are most relevant; however, it is not known whether they explain sex differences in obesity‐induced insulin resistance.