Miracle-dz/UniFAR-FTUs huggingface dataset:
Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst

We developed a ReaxFF force field for Fe/Cr/O/S, which is parametrized against data from quantum mechanical (QM) calculations. Using this force field, we studied the Cr-oxide catalyzed oxidation reaction of butane at 1600 K. Our simulation results demonstrate that the active oxygen species on the oxide surface play an important role in the conversion of butane. Dehydrogenation of butane, which is found to be catalyzed by oxygen species on the oxide surface, initiates the reaction and generates butane radicals and surface OH groups. The radical intermediates are associated with the oxygen atoms to form C–O bonds or make double bonds when neighboring carbon atoms are dehydrogenated, forming light alkenes. On the clean Cr-oxide, the major oxidation product is CH2O. The presence of iron pyrite (FeS2), a common inorganic component in coal-derived fuels and a major slagging component, on Cr-oxide accelerates the complete oxidation of butane forming CO2 and CO. Surface reconstruction by iron pyrite is probably r.
Application of Polysystem Theory to English to Persian Translations of Rowling’s Harry Potter and the Chamber of Secrets

The aim of the present study was to investigate the acceptability of two Persian translations of Rowling's Harry Potter and the Chamber of Secrets by finding the position of each Persian translation in the literary polysystem of Iran. It also aimed to identify the most/least used translation strategies applied by each Persian translator, Morteza Madaninejad (2000) and Hamideh Ashkannezhand (2004), for translating culture-specific items (CSIs) from English into Persian. To do so, CSIs were extracted from the novel and classified based on Espindola and Vasconcellos's (2006) classification of cultural items. Then, Pederson's (2005) taxonomy of translation strategies was used to analyze the two Persian translations. The results indicated that Madaninejad preferred to use source oriented strategies. Thus, the translation he produced occupied the primary position in the literary polysystem. By contrast, Ashkannezhand had an interest in the use of target -oriented strategies. The findings have implications for translators of literary texts.
On the purported “backbone fluorescence” in protein three-dimensional fluorescence spectra

In this study, several proteins (albumin, lysozyme, insulin) and model compounds (Trp, Tyr, homopolypeptides) were used to demonstrate the origin of the fluorescence observed upon their excitation at 220–230 nm. In the last 10 years we have observed a worrying increase in the number of articles claiming that this fluorescence originates from the protein backbone, contrary to the established knowledge that UV protein emission is due to aromatic amino acids only. Overall, our data clearly demonstrate that the observed emission upon excitation at 220–230 nm is due to the excitation of Tyr and/or Trp, with subsequent emission from the lowest excited state (i.e. the same as obtained with 280 nm excitation) in agreement with Kasha's rule. Therefore, this fluorescence peak does not provide any information on backbone conformation, but simply reports on the local environment around the aromatic side chains, just as any traditional protein emission spectrum. The many papers in reputable journals erroneously reporting this peak assignment, contradicting 5 decades of prior knowledge, have led to the creation of a new dogma, where many authors and reviewers now take the purported backbone fluorescence as an established fact. We hope the current paper helps counter this new situation and leads to a reassessment of those papers that make this erroneous claim.
Education and Labor Market Consequences of Teenage Childbearing: Evidence Using the Timing of Pregnancy Outcomes and Community Fixed Effects.

The question of whether giving birth as a teenager has negative economic consequences for the mother remains controversial despite substantial research. In this paper, we build upon existing literature, especially the literature that uses the experience of teenagers who had a miscarriage as the appropriate comparison group. We show that miscarriages are not random events, but rather are likely correlated with (unobserved) community-level factors, casting some doubt on previous findings. Including community-level fixed effects in our specifications lead to important changes in our estimates. By making use of information on the timing of miscarriages as well as birth control choices preceding the teenage pregnancies we construct more relevant control groups for teenage mothers. We find evidence that teenage childbearing likely reduces the probability of receiving a high school diploma by 5 to 10 percentage points, reduces annual income as a young adult by $1,000 to $2,400, and may increase the probability of receiving cash assistance and decrease years of schooling.
Estimation of the basic reproduction number of novel coronavirus (COVID-19) in Bangladesh: A 65-day outbreak data-driven analysis

BackgroundThe outbreak of novel coronavirus disease (COVID-19), started from Wuhan, China, at the end of December 2019, hits almost the entire world. In Bangladesh, the first case was officially reported on March 8, 2020. We estimated the basic reproductive number, R0, of COVID-19 for Bangladesh using the first 65-day data of the outbreak.MethodsWith time-varying disease reporting rate, epidemic curves were estimated using the exponential growth model utilizing daily COVID-19 diagnosis data in Bangladesh from March 8 to May 11, 2020. We estimated R0 using the estimated intrinsic growth rate (γ). Serial intervals (SI) have been used from two well-known coronaviruses’ outbreaks, SARS and MERS; and the early estimate of SI of COVID-19 in Wuhan, China.ResultsThe COVID-19 epidemic in Bangladesh followed an exponential growth model. We found the R0 to be 1.84 [95% CI: 1.82–1.86], 1.82 [95% CI: 1.81–1.84], and 1.94 [95% CI: 1.92–1.96], for MERS, COVID-19, and SARS SI respectively without adjusting reporting rate. With the adjusted reporting rate, R0 reduced to 1.63 [95% CI: 1.62–1.65], 1.62 [95% CI: 1.61–1.64], and 1.71 [95% CI: 1.70–1.73] for a five-fold increase. Inverse association between the reporting rate and the basic reproduction number was observed.ConclusionThe R0 was found to be 1.87 for existing cases and was reduced to 1.65 for the five-fold increase of the early reporting rate. Findings suggest a continued COVID-19 outbreak in Bangladesh and immediate steps need to be taken to control.
Evaluation of the Academic Achievement of Vocational School of Higher Education Students Through Artificial Neural Networks

This study aimed to determine the importance levels of mathematics lecture achievement, Turkish lecture achievement, Higher Education Admission Exam score, academic self-efficacy, attitude towards vocational education, academic motivation and mother and father education on the academic achievement of vocational schools of higher education students using the artificial neural network method. The data was obtained through 468 students from vocational schools of higher education at two different universities in Turkey. According to the quantitative research methodology, the correlational research design was used. The artificial neural network analysis results revealed that mathematics lecture achievement, Turkish lecture achievement and academic self-efficacy were the most critical variables that predicted the academic achievement of vocational schools of higher education students. These variables were followed by mother education level, father education level, attitude towards vocational education, Higher Education Admission Exam score and academic motivation. The results suggest that the effectiveness of the Higher Education Admission Exam score, which contributes very little to predict the academic achievement of vocational education students, need to be more questioned. ﻿
PD-L1 associated with the expression of cancer cell-intrinsic PD-1 and p-S6 proteins and predicted a good prognosis in nasopharyngeal carcinoma

Aims: programmed cell death ligand 1 (PD-L1) is the ligand of programmed death 1 (PD-1) which is a host immunity inhibitory receptor. PD-L1 expressed in tumor cells has been widely discussed, while there is little research about tumor intrinsic-PD-1. P-S6 is an important downstream effector of the PI3K/AKT/mTOR pathway. This study aimed to investigate the expression of PD-L1 protein and its relationship with cancer cell-intrinsic PD-1 protein and p-S6 in nasopharyngeal carcinoma (NPC). Methods: the expression of PD-L1, PD-1 and p-S6 proteins in tissues of NPC, non-cancerous nasopharyngeal epithelia, primary lesions and matching metastases was detected by immunohistochemistry. Results: PD-L1, PD-1 and p-S6 expression and co-expression of PD-L1 and PD-1 proteins were significantly higher in NPC than those of in the non-cancerous nasopharyngeal epithelia, respectively (all P<0.05). Furthermore, there was evidently elevated expression of PD-1 and co-expression of PD-L1 and PD-1 in matched metastasis of NPC compared to their primary lesions (all P<0.01). Overall survival rate for NPC patients with positive expression of PD-L1 (P =0.035) was significantly higher than others. Multivariate Cox proportional hazard regression analysis identified that positive expression of PD-L1 (P=0.002) and p-S6 (P=0.003) were independent prognostic factors for NPC patients. Conclusions: positive expression of PD-L1 associated with expression of cancer cell-intrinsic PD-1 and p-S6, PD-L1 might be a good prognostic biomarker and p-S6 could serve as a valuable independent poor prognostic biomarker for NPC patients.
Vibrational spectroscopy of selective dental restorative materials

ABSTRACT Recently, significant advancement has occurred in vibrational (Fourier transform infrared [FTIR] and Raman) spectroscopy associated with dental materials. FTIR and Raman spectroscopies have emerged as significant breakthrough techniques and offer exciting new possibilities in the area of dental materials. These techniques have been used to obtain chemical images of formulations and allow researchers to find out the in situ structure of materials. This review summarizes the information obtained from these two techniques and their application in dental material sciences. The presented database of vibrational spectroscopy facilitated the appropriate identification of frequently used dental materials ranging from filling, obturating, adhesive, lining/luting materials, and prosthodontics materials. Spectral peaks that are related to these materials are discussed in detail, which provided crucial data in understanding the chemical structural properties. The application of vibrational spectroscopy allowed for a quick differential identification of typical dental materials composed of organic and inorganic compounds. From our study as well as the literature reviewed, it appeared that investigators uniformly confirmed the benefits of vibrational spectroscopy concerning identification of chemical functional groups of different chemical compositions. The diagnostic and prognostic tools based on these technologies have the potential to revolutionize our concepts leading to improve materials sciences and clinical application.
Potential Toxicity of Carbon Nanotubes

Carbon Nanotubes (CNTs) are becoming a widely used nanomaterial because of their physical and chemical properties. These properties enable them to be used in a variety of fields ranging from consumer products to biomedical drug delivery systems (Lanone et al. 2013). As the commercialization of these products increases, so does their interactions with humans. This requires that a high degree of toxicological information on these nanomaterials is needed (Lanone et al. 2013). The toxicity of the CNTs however, depends on a multitude of factors such as the length, diameter, purity, and whether the CNTs are multi-walled carbon nanotubes (MWCNTs) or single-walled carbon nanotubes (SWCNTs). Multiple studies have been conducted on the variety of CNTs but the data remains inconclusive as to whether there is a toxicity associated with CNTs as a result of their different formations (Morimoto et al. 2009).
Dynamical Monte Carlo methods for plasma-surface reactions

Different dynamical Monte Carlo algorithms to investigate molecule formation on surfaces are developed, evaluated and compared with the deterministic approach based on reaction-rate equations. These include a null event algorithm, the n-fold way/BKL algorithm and an ‘hybrid’ variant of the latter. NO2 formation by NO oxidation on Pyrex and O recombination on silica with the formation of O2 are taken as case studies. The influence of the grid size on the CPU calculation time and the accuracy of the results is analysed. The role of Langmuir–Hinsehlwood recombination involving two physisorbed atoms and the effect of back diffusion and its inclusion in a deterministic formulation are investigated and discussed. It is shown that dynamical Monte Carlo schemes are flexible, simple to implement, describe easily elementary processes that are not straightforward to include in deterministic simulations, can run very efficiently if appropriately chosen and give highly reliable results. Moreover, the present approach provides a relatively simple procedure to describe fully coupled surface and gas phase chemistries.
Social media coverage and post-earnings announcement drift: evidence from seeking alpha

In this study, we investigate how social media coverage mitigates the under-reaction to an earnings surprise captured by post-earnings announcement drift. Based on the analysis of data collected over a nine-year period from Seeking Alpha, the largest crowdsourced social media platform providing third-party-generated financial commentary and analysis in the United States, we find that the market response to an earnings surprise attenuates for firms with high coverage on Seeking Alpha prior to the earnings announcement. Furthermore, such an effect is more salient for firms with lower institutional ownership and lower press coverage. The findings are consistent with the view that higher social media coverage facilitates a timely absorption of earnings-based information by stock prices, leading to a weaker under-reaction of the market.
Assessment of the immunomodulatory effect of Aloe vera polysaccharides extracts on macrophages functions

The present study evaluates the immunomodulatory effect of high molecular weight fractions of Aloe vera polysaccharides harvested during the dry season (March-April) and the rainy season (August-September). Peritoneal macrophages (MΦs) secluded from Balb/c mice underwent treatment with A. vera leaves extract and acemannan standard (the major component found in A. vera) and stimulated with lipopolysaccharides (LPS). Macrophage cell viability was assessed by the 3-(4,5- dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide method. Phagocytic activity was also evaluated in peritoneal macrophages, such as the production of nitric oxide and interleukin 6 (IL-6). In the results, found that the A. vera polysaccharides harvested during the rainy season stimulated the phagocytic activity with greater intensity than dry season and improvement NO and IL-6 production. No cytotoxic effect was found on cell viability and they cause a significant proliferative effect on macrophages in a concentration-dependent manner. It can be concluded that the A. vera polysaccharides harvested during the rainy season possessed a stronger immunostimulatory effect compared to the extracts from leaves obtained during dry seasons in a concentration-dependent manner without aff at the cell viability of macrophages.
Changes in the Phenolic Acid Content and Antioxidant Activity During Kernel Development of Corn (Zea mays L.) and Relationship with Mycotoxin Contamination

Corn grain production could be affected by several fungal pathogens responsible for the production of mycotoxins. The aims of this study were to determine the evolution of phenolic acids and total antioxidant activity (TAA) during kernel development and to evaluate their potential protective role in minimizing mycotoxin contamination in six corn genotypes (four open-pollinated varieties and two hybrids) characterized by a wide array of kernel traits. TAA and free and cell wall-bound phenolics showed significant differences among corn genotypes at different stages of development, with the highest values found at the beginning of kernel development. Ferulic, p-coumaric, and caffeic acids were the main cell wall-bound phenolic acids during kernel development, whereas chlorogenic acid was the main free phenolic acid. A significant negative correlation was observed between deoxynivalenol contamination at harvest maturity and free phenolic acids and TAA at the beginning of kernel development, whereas no signifi.
Pressure-induced phase transition in malayaite, CaSnOSiO4

Abstract A single crystal high-pressure diffraction study in a diamond-anvil cell shows that monoclinic malayaite (CaSnOSiO4) transforms into a triclinic high-pressure polymorph at Pc = 4.95(1) GPa. No discontinuity was observed for the individual crystallographic axes or the volume compressibility. Instead, the A2/a - A1- phase transition reveals itself by significant deviations of the α and γ angles from 90 ℃. The bulk elastic properties of the triclinic phase cannot be distinguished from those of the monoclinic structure within experimental uncertainty (A2/a: V0 = 389.68(3) Å3, K0 = 121(1) GPa, and K' = 4.2(5); A1̅: V0 = 390.3(1) Å3, K0 = 118.3(7) GPa, K' = 4). Fitting the compressibility to all data gives values of V0 = 389.64(3) Å3, K0 = 121.6(7) GPa and K' = 4.6(2). Structure refinements at four different pressures reveal the structural details of the monoclinic A2/a and triclinic A1̅ phases. Below the transition temperature the SiO4 polyhedra show some non-rigid distortion, whereas the SnO6 polyhedra remain almost unchanged. At the phase transition, the SiO4 tetrahedra show further angular twisting while the SnO6 chains shift parallel to [1 - 01], inducing a reduction in symmetry. Furthermore, at pressures above 5 GPa the Ca atoms are displaced almost parallel to [100], causing a change in coordination from CaO7 polyhedra to sheets of CaO8 parallel to (1̅11). At 7.394(4) GPa the cell parameters of the triclinic structure are a = 6.9958(4) Å, b = 8.8080(9) Å, c = 6.4968(4) Å, α = 89.078(7)°, β = 112.745(5)°, γ = 91.230(7)° , V = 369.10(5) Å3; space-group A1̅.
Corporate Social Responsibility and Foreign Institutional Investor Heterogeneity

This article examines whether the heterogeneity of foreign institutional investors (FIIs) matters when investing in host firms that are considered to be socially responsible. Exploiting a mandated corporate social responsibility (CSR) regulation and using actual CSR expenditure data, the results of a quasi-natural experiment show that host firms that comply with the CSR mandate attract more FII investment. However, the heterogeneity of FIIs plays a significant role as we find that FIIs from civil law origin countries and, those considered to be independent and long-term investors invest more in mandated CSR firms. Finally, the empirical evidence also indicates that firms that comply with the CSR mandate experience higher long-term market-based valuations in the post-CSR reform period.
Cost-Effectiveness of Emergency Obstetric Care in rural Kenya: Comparing Ambulance transfer and Self-referral

Background Obstetric complications are difficult to predict and may require referral, expedited by ambulance use. We conducted a cost-effectiveness analysis comparing ambulance transfers and self-referrals in obstetric emergencies in a predominantly rural setting in Kenya. Methods A retrospective cross-sectional cost-effectiveness analysis using a healthcare system perspective was conducted of parturient women transferred by ambulance to a higher level hospital compared with self-referrals between January to June 2019. Direct costs needed for ambulance, self-referral and clinical care were calculated. Every woman admitted with a pregnancy-related complication was assessed using the adapted sub-Saharan African Maternal Near Miss (MNM) criteria. Each referred woman was categorized as: ‘necessary referral’ meaning that they were managed for either MNM or potentially life-threatening complications (PLTC) and ‘unnecessary referral’ meaning those with no obstetric complications. Incremental cost effectiveness ratio (ICER) for referral was considered attractive or very attractive interventions when costs per life years gained (LYG) were below $150 and $30, respectively. Results Overall, 2804 women (96.3%) were self-referrals, while 108 ambulance transfers occurred (3.7%). Main indications for ambulance transfer were prolonged labor (n = 21; 19.4%), pre-eclampsia/eclampsia (n = 19; 17.6%) and sepsis/peritonitis following cesarean section (n = 15; 13.9%). Necessary referrals were considered to have occurred in 81/108 (75%) for ambulance transfers versus 239/2804 (9.3%) self-referrals. If all necessary referral cases had exclusively used ambulance services (ambulance + self-referrals), then the total intervention costs would be $90,112 and LYG 6095, equivalent to ICER of $14.8 per LYG. Women with unnecessary referrals by ambulance were 27/108 (25%) versus self-referrals in 2565/2804 (91.5%) indicating that these women could have been managed in sub-county hospitals or health centers. Conclusions Cost-effectiveness of reasonably well-targeted ambulance services on women with MNM or PLTC in our setting was very attractive.
Synthesis, thermal analysis, PXRD and FTIR spectroscopy investigation

Pharmaceutical salts had been defined as ''com- pounds'' formed between a molecular or ionic active phar- maceutical substance and a salt former. Like cocrystals, salts are mainly prepared in order to increase the biodisponibility of the active substance. In this paper, we present the formation of a pharmaceutical salt prepared by cocrystallization which was obtained from ketoprofen (KT) and cysteine (Cys). The phy- sicochemical properties of the KT-Cys salt were investigated by thermal analysis, Fourier-transform infrared spectroscopy and powder X-ray diffraction (PXRD) techniques. The heat flow curve of the KT-Cys is different from the ones of KT and Cys and suggests that under experimental conditions, the in- teraction between the two compounds occurred. This aspect and the corroboration with the results from spectroscopy and PXRD data confirmed the formation of a salt and the absence of any unbound component.
Perceptions of family support and college support: the mediating roles of hope and peer support

ABSTRACT Perceptions of social support contribute to positive adjustment even more than the actual provision of support. The goals of this study were to identify factors that may promote positive perceptions of the provision of on-campus support, especially in stressful times. The present study aimed to examine the predictive role of interpersonal resources (family and peer support) and intrapersonal resources (hope) in explaining perceptions of college support among students during the outbreak of the COVID-19 pandemic. Five hundred and eighty-seven college students (474 females and 113 males) participated in the study (mean age = 26.27, SD = 4.83). A serial mediation model demonstrated that hope and support from peers mediated the relations between perceived family support and perceived on-campus support. The important role of perceived family support during the young adults’ age stage in promoting additional types of support and personal resources is discussed. Practical implications for developing supportive college environments, including direct interventions to activate hope and enhance the development of various types of support, are considered.