Miracle-dz/UniFAR-FTUs huggingface dataset:
A closer look at heterogeneous catalysis: reaction intermediates at the single-molecule level

The present work pertains to the surface science approach to heterogeneous catalysis. In particular model systems for CO2 hydrogenation to methanol, and NO selective catalytic reduction, are investigated by means of a combined approach, where the molecular-level insight provided by a low-temperature scanning tunneling microscope is complemented by density functional theory (DFT) calculations of their electronic structure. To this end, the Inelastic Electron Tunneling Spectroscopy (STM-IETS) technique was introduced for the rst time in our laboratory, a recent development which allows to measure the vibrational spectrum of individual molecules adsorbed on a surface. Regarding CO2, we provide single molecule imaging and characterization of CO2/Ni(110), chemisorbed with high charge transfer from the substrate, in an activated state that plays a crucial role in the hydrogenation process. We obtain a detailed characterization of the adsorption geometries and an estimate of the energies corresponding to the di erent adsorbed states. A consistent picture of CO2 chemisorption on Ni(110) is provided on the basis of the newly available information, yielding a deeper insight into the previously existing spectroscopic and theoretical data. In the Selective Catalytic Reduction (SCR) process, nitrogen oxide is selectively transformed to N2 by reductants such as ammonia. The speci city of this reaction was tentatively attributed to the formation of NH3−NO coadsorption complexes, as indicated by several surface science techniques. Here we characterize the NH3−NO complex at the atomic scale on the (111) surface of platinum, investigating the intermolecular interactions that tune the selectivity. The structures that arise upon coadsorption of NH3 and NO are analyzed in terms of adsorption sites, geometry, energetics and charge rearrangement. An ordered 2 × 2 adlayer forms, where the two molecules are arranged in a con guration that maximizes mutual interactions. In this structure, NH3 adsorbs on top and NO on fcc-hollow sites, leading to a cohesional stabilization of the extended layer by 0.29 eV/unit cell. The calculated vibrational energies of the individually-adsorbed species and of the coadsorption structure t the experimental values found in literature within less than 6%. The characterizations and optimizations that had to be tackled in order to successfully perform STM-IETS measurement are eventually presented, focusing in particular on an original method which allows to increase the achieved resolution. Namely, the modulation broadening associated to phase-sensitive detection is reduced by employing a tailored modulation function, di erent from the commonlyused sinusoid. This method is not limited to STM-IETS, but can be easily applied whenever a lock-in ampli er is used to measure a second derivative.
Stock movement prediction with sentiment analysis based on deep learning networks

With the development of Internet and big data, it is more convenient for investors to share opinions or have a discuss with others via the web, which creates massive unstructured data. These data reflect investors' emotions and their investment intentions, and it will further affect the movement of the stock market. Although researchers have been attempted to use sentiment information to predict the market, the sentiment features used are driven by outdated emotion extraction systems. In this article, we proposed a new sentiment analysis system with deep neural networks for stock comments and applied estimated sentiment information to the stock movement forecasting. The empirical results showed that our deep sentiment classification method achieved a 9% improvement over the logistic regression algorithm, and provided an accurate sentiment extractor for the next predicting step. In addition our new hybrid features that mix stock trading data and sentiment information achieved 1.25% improvement among 150 Chinese stocks in the testing dataset. For American stocks, the sentiment information would reduced the predicting results. We found that emotion features extracted from comments are indeed effective for stocks with a higher price to book value and a lower beta risk value in China.
Development of mechanically-robust piezoelectric micromachined ultrasonic transducer based on island-shaped monocrystalline PZT thin film partially covered with polyimide

This paper describes a new design of piezoelectric micromachined ultrasonic transducer (pMUT) with a monocrystalline Pb(Zr,Ti)O3-based thin film (Mono-PZT) for enhancing the mechanical robustness. In this study, we investigated two design concepts to suppress crack generation in Mono-PZT. First, the area of Mono-PZT is limited by leaving an island Mono-PZT pattern only on the membrane of the pMUT. Second, the edge of Mono-PZT is covered with a polyimide (PI) thin film as a protection layer to prevent the peeling. We prepared three different designs, a new design with both concepts, another design with the first concept, and the conventional one with neither of them for comparison. The robust mechanical analyses of these devices were performed by driving resonantly and increasing the displacement of the membranes. As these results, the proposed structure with both concepts still stands well at the highest displacement, 1600 nm, while the undesired cracks occur on other structures with approximately 800 nm of displacement. The robustness could improve 50% in comparison to the other designs thanks to this unique design. Finite element method simulation results showed that this PI layer contributed to decrease the stress concentrated at the edge both in the static condition and in the dyanamic vibarion of the membrane. This layer also probably played a role in prevention of the peeling of the edge of the island-shaped Mono-PZT. In conclusion, the new design is useful for the Mono-PZT pMUT in terms of excellent mechanical robustness.
Seed treatment of canola (Brassica napus) with the endomycorrhizal fungus Piriformospora indica does not reduce clubroot

Abstract: A Basidiomycota endomycorrhizal fungus, Piriformospora indica Verma, colonizes and promotes the growth of canola (Brassica napus L.) and other Brassica crops and can reduce diseases of other crops. Clubroot is an important disease of Brassica crops caused by the obligate, soil-borne pathogen Plasmodiophora brassicae Woronin. The effect of P. indica on clubroot severity in canola was assessed in replicated growth room studies. Seed was treated with P. indica using a proprietary process. Microscopic observation confirmed that canola roots grown from treated seed were colonized by P. indica; however, P. indica did not consistently reduce clubroot severity and did not promote the growth of canola.
Inverse problems for nonlinear hyperbolic equations

There has been considerable progress in recent years in solving inverse problems for nonlinear hyperbolic equations. One of the striking aspects of these developments is the use of nonlinearity to get new information, which is not possible for the corresponding linear equations. We illustrate this for several examples including Einstein equations and the equations of nonlinear elasticity among others.
Secondary School Students’ Basic STEM Skill Levels according to their Self-Perceptions: A Scale Adaptation

In addition to the studies on what the 21st century skills are, how these skills will be gained by the students, that is, after completing the K-12 and university education, the problem of how the students will graduate with these skills has become one of the most important questions waiting for an answer all over the world and it has been an issue for the world of education. STEM (Science, Technology, Engineering and Mathematics) education approach has the potential to respond to these questions to some extent. The purpose of this study is to adapt ‘the basic STEM skills level self-perception’ scale which was formerly designed to measure the STEM skills levels of the university students within their self- perception, to the secondary school level and define secondary school students’ basic STEM skills levels within their self-perception. This study was conducted in a descriptive survey model. The participants were 501 middle school students. Data of this study were collected using the “Basic STEM Skill Levels Perception Scale”. Exploratory factor analysis was run to figure out the construct validity of the instrument. Item discrimination was tested by observing the differentiation between groups of 27% and top 27%. As a result: ‘Basic STEM Skill Levels Scale’ was adapted to the level of secondary school. The scale is a 7-point Likert-type scale containing of 23 items that can be categorized three factors. Within their self-perceptions, students’ basic STEM skills in science and mathematics are at intermediate level. However, it is seen that the basic STEM skills related to the field of engineering and technology are relatively low. There is a similarity between students’ genders in science and engineering - technology factors.
ONLINE AT RISK! ONLINE ACTIVITIES OF CHILDREN IN DORMITORIES: EXPERIENCES IN A CROATIAN COUNTY

The virtual environment available through the internet is an important domain of children’s subjective well-being. Widespread usage of information technology brings risks as well as benefits, a topic now under intensive study by professionals in multiple fields. To date there has been a lack of research about the experiences of children from group accommodation settings when navigating the virtual environment. The main goal of the present study, which involved 510 high school students living in dormitories in Split-Dalmatia County, was to determine and document patterns of internet usage and internet addiction, and to examine another internet behavior, cyberbullying. Our results show that 3.73% of the children we studied manifested a severe level of internet addiction, while about one third took part in cyberbullying as victim, perpetrator, or both. An important finding is that children involved with cyberbullying have significantly higher levels of internet addiction, suggesting a relationship between these phenomena. In the second, qualitative, phase of the study, the quantitative research findings were discussed with children, parents, teachers, and staff. Our results enable a better understanding of young people`s behaviors in the online world, and could contribute to the development of educational programs for children and young people and the promotion of evidence-based practice in dormitory settings.
Transformation of PAHs in soil systems.

Transformation kinetics, corrected for abiotic loss and for volatilization, of 14 polycyclic aromatic hydrocarbon (PAH) compounds were studied in two nonacclimated soils. Mean volatilization losses for naphthalene and 1-methylnaphthalene were measured as 31% and 22%, respectively, of the total masses applied. Volatilization of the other twelve PAH compounds studied was less than 0.1%. The abiotic loss (1.8–17.4%) of two- and three-ring PAH compounds in soil samples bio-inhibited by 2% HgC1\d2 was statistically significant (p<0.05). No significant loss from bio-inhibited soil was found for PAH compounds with more than three rings. Transformation half-lives corrected for volatilization and for abiotic loss were approximately 2 days for two-ring PAHs including naphthalene and 1-methylnaphthalene. Half-lives values for nonvolatile PAHs increased from 59 days for three-ring PAHs (anthracene and phenantherene) to more than 300 days for PAH compounds containing more than three rings. The PAH transformation rate was inversely proportional to molecular weight and compound ring number.
Achromatic beamline design for a laser-driven proton therapy accelerator

A new laser-driven proton therapy facility is being designed by Peking University. The protons will be produced by laser--plasma interaction, using a 2-PW laser to reach proton energies up to 100 MeV. We hope that the construction of this facility will promote the real-world applications of laser accelerators. Based on the experimental results and design experience of existing devices in Peking University, we propose a beam transmission system which is suitable for the beam produced by laser acceleration, and demonstrate its feasibility through theoretical simulation. It is designed with two transport lines to provide both horizontal and vertical irradiation modes. We have used a locally-achromatic design method with new canted-cosine-theta (CCT) magnets. These two measures allow us to mitigate the negative effects of large energy spread produced by laser-acceleration, and to reduce the overall weight of the vertical beamline. The beamline contains a complete energy selection system, which can reduce the energy spread of the laser-accelerated beam enough to meet the application requirements. The users can select the proton beam energy within the range 40--100 MeV, which is then transmitted through the rest of the beamline. A beam spot with diameter of less than 15 mm and energy spread of less than 5% can be provided at the horizontal and vertical irradiation targets.
Selection in segregating populations of ornamental pepper plants (Capsicum annuum L.) using multidimensional scaling

Submitted on February 14th, 2020 and accepted on August 17th, 2020. This work is part of the Doctoral Thesis of the first author. 2Universidade Federal da Paraíba, Centro de Ciências Agrárias, Programa de Pós-Graduação em Agronomia, Areia, Paraíba, Brazil. agro30costa@gmail.com Universidade Federal da Paraíba, Centro de Ciências Agrárias, Departamento de Ciências Fundamentais e Sociais, Areia, Paraíba, Brazil. elizanilda@cca.ufpb. br Universidade Federal do Piauí, Laboratório de Melhoramento e Análise de Dados, Bom Jesus, Piauí, Brazil. pa.barroso@ufpi.edu. br Instituto Federal Goiano, Urutaí, Goiás, Brazil. anderson.silva@ifgoiano.edu. br Universidade Federal da Paraíba, Centro de Ciências Agrárias, Departamento de Ciências Biológicas, Areia, Paraíba, Brazil. mailson@cca.ufpb. br *Corresponding author: elizanilda@cca.ufpb. br Selection in segregating populations of ornamental pepper plants (Capsicum annuum L.) using multidimensional scaling
Discriminative Graph Learning via Low-Rank Constraint for Semi-Supervised Learning

Graph learning is more and more widely used in discovering associations and mining relationships between data and data. Our paper proposed a discriminative graph learning for semi-supervised learning method discriminative graph learning with low rank constraints. Traditional semi-supervised learning methods exist the problem of similarity between similar species is not high. How to improve the similarity between similar species has become a problem we need to solve in this field. In order to solve this problem, this paper proposed a new semi-supervised learning means, which mainly includes two parts: 1) Representing the local structure of the research sample by low-rank representation, compressing similar content, and easily finding the focus of image classification; 2) In order to improve the similarity between classes, a model that uses similarity constraints between the data to be classified. The proposed means is used for comparative experiments of classification on multiple data sets. Through experiments show that the means proposed in this paper performs better than traditional semi-supervised classification methods in terms of accuracy of classification.
Self-consistent gain calculations and carrier transport analysis for split-well direct-phonon terahertz quantum cascade lasers

A split-well direct phonon THz quantum cascade laser scheme supporting a clean three-level system was analyzed using nonequilibrium Green’s functions. In this system, most of the electrons occupy the lower three levels, and thermally activated leakage channels are suppressed almost entirely. The simulations showed that the gain values were deeply affected by the changes in the devices’ interface roughness and impurity scattering strengths. We concluded that in addition to the low oscillator strength and relatively low doping level, these are the mechanisms responsible for the temperature performance limitations of this scheme.
Respiratory viruses crossing the species barrier and emergence of new human coronavirus infectious disease

Abstract In the context of the current pandemic caused by the new coronavirus SARS-CoV-2, it is essential to note that a new human respiratory virus has been identified almost every year in the last two decades. This brief summary outlines the airborne respiratory viruses discovered among the human population in recent years and their pandemic potential. The focus falls on the coronaviruses: cell interaction, cross-species and human transmission.
Firm strategy and CSR: the moderating role of performance management systems

Abstract Little empirical research has explored whether or not firm strategy is linked with corporate social responsibility (CSR) and to that end we explore the impact of low-cost and differentiation strategies on CSR. Using a sample of 229 Italian firms, a low-cost strategy is negatively associated with ethical and discretionary CSR, while a differentiation strategy is positively associated with both. Given its focus on nonfinancial outcomes and stakeholders, we test if a performance management system (PM system) acts as a moderating influence. We find that a PM system positively moderates the negative association between a low-cost strategy and ethical and discretionary CSR, while also positively moderating these relationships with respect to a differentiation strategy. These findings advance the literature on strategy and CSR, while demonstrating the contingent effect of PM systems. The findings are discussed along with limitations and directions for future research.
Use of 16s rRNA to identify non-lactose-fermenting bacilli and molecular detection of ESBL resistance genes associated with hospital-acquired infection in Soba University Hospital, Sudan

Background: Non-lactose-fermenting gram-negative bacilli (NLFGNB) have become significant nosocomial pathogens and often exhibit intrinsic multidrug resistance. Sequencing of 16s rRNA genes could be utilized for robust identification of NLFGNB. This study aimed to identify resistant NLFGNB associated with hospital-acquired infections using 16s rRNA sequencing and to detect the extended-spectrum βlactamase (ESBL) genes of isolates in Soba Hospital, Khartoum State, Sudan. Methods: A prospective, cross-sectional, laboratory-based study was conducted from October 2017 to March 2018 at the Microbiology Department of Soba University Hospital. A total of 100 randomly selected NLFGNB samples were isolated from blood and urine during the time of the study. All the isolates were identified using standard biochemical tests and antimicrobial sensitivity testing, 16s rRNA gene sequencing, and bioinformatics techniques. Results: The biochemical tests revealed that, out of the 100 NLFGNB isolates, the Pseudomonas species was predominant (57 isolates), followed by gram-negative bacilli (33 isolates), Coccobacilli (9 isolates) and Coliform (1 isolate) species. Sequencing of 16s rRNA genes identified all the resistant isolates at the species level: Pseudomonas aeruginosa (26%), Acinetobacter baumannii (22%), Burkholderia cepacia (13%), Stenotrophomonas maltophilia (10%), Enterococcus species (E. faecalis, E. faecium) (10%), and other GNB (Acinetobacter variabilis, Klebsiella pneumoniae, Morganella morganii, Escherichia fergusonii, Enterobacter hormaechei and Pseudomonas stutzeri) (19%). The antimicrobial susceptibility tests indicated that 31 isolates were resistant to at least three classes of antibiotics and contain the highest level of ESBL resistance genes. Conclusions: Pseudomonas aeruginosa and Acinetobacter baumannii Open Peer Review
Ligand Control of 59Co Nuclear Spin Relaxation Thermometry

Studying the correlation between temperature-driven molecular structure and nuclear spin dynamics is essential to understanding fundamental design principles for thermometric nuclear magnetic resonance spin-based probes. Herein, we study the impact of progressively encapsulating ligands on temperature-dependent 59Co T1 (spin–lattice) and T2 (spin–spin) relaxation times in a set of Co(III) complexes: K3[Co(CN)6] (1); [Co(NH3)6]Cl3 (2); [Co(en)3]Cl3 (3), en = ethylenediamine); [Co(tn)3]Cl3 (4), tn = trimethylenediamine); [Co(tame)2]Cl3 (5), tame = triaminomethylethane); and [Co(dinosar)]Cl3 (6), dinosar = dinitrosarcophagine). Measurements indicate that 59Co T1 and T2 increase with temperature for 1–6 between 10 and 60 °C, with the greatest ΔT1/ΔT and ΔT2/ΔT temperature sensitivities found for 4 and 3, 5.3(3)%T1/°C and 6(1)%T2/°C, respectively. Temperature-dependent T2* (dephasing time) analyses were also made, revealing the highest ΔT2*/ΔT sensitivities in structures of greatest encapsulation, as high as 4.64%T2*/°C for 6. Calculations of the temperature-dependent quadrupolar coupling parameter, Δe2qQ/ΔT, enable insight into the origins of the relative ΔT1/ΔT values. These results suggest tunable quadrupolar coupling interactions as novel design principles for enhancing temperature sensitivity in nuclear spin-based probes.
The effect of personal and environmental factors on smoking behaviors in students: structural equation model

ABSTRACT Background Personal and environmental factors can affect smoking behavior. Understanding the relationships between personal and environmental factors with smoking behavior can provide valuable insights into creating smoking prevention interventions in students. The purpose of the current study was to explore the relationship between demographics, smoking behavior, personal and environmental factors Methods This cross-sectional study was performed on 300 male high school students in Tehran using multi-stage sampling. The researcher-made questionnaire was used in two sections, including demographic, personal factors, environmental factors, and smoking behavior. The structural equation modeling (SEM) was also used to examine the relationships between variables. Results SEM results showed that the direct path of environmental factors on smoking behavior (β = – 0.42, P < .05) and the direct path of personal factors on smoking behavior (β = – 0.11, P < .01) were significant. Conclusions The results of this study showed that among the questions of personal and environmental factors, “smoking reduces the ability to work and do the physical activity” and “access to smoking” had the most significant effect on forming personal and environmental factors, respectively. Therefore, it can be concluded that these two questions also affected smoking behavior.
Evaluation of Contaminated Water Treatment on the Durability of Steel Piles

The most common effluent created by the oil industry is oily wastewater. This produced water (PW) corrodes the steel piles in the infrastructure of bridges, which shortens their service life. It is important to remove organic content in PW to prevent this outcome. Samples from the Ahdab oil field were used in this study. Two catalysts were selected: zinc oxide (ZnO) and titanium dioxide (TiO2) with photo presence as an energy source. The results were organic elimination of 96.4% and 93.4% using ZnO and TiO2, respectively. The experimental conditions were pH = 3 and an irradiation time of 120 min. Due to the ability of ZnO to adsorb high amounts of organic content from PW, there was an increased elimination of organic content. Hence, the maintenance of steel piles durability is a good alternative to approach the goals of this study. The results of the study demonstrated that the organic adsorption on a catalyst agent reinforced in nonappearance of radiation photo is insignificant.