Miracle-dz/UniFAR-FTUs huggingface dataset:
Estimation of Rate Constants for Reactions of Organic Compounds under Atmospheric Conditions

Structure–activity (SAR) methods are presented for estimating rate constants at 298 K and approximate temperature dependences for the reactions of organic compounds with OH, NO3, and Cl radicals and O3, and O(3P) in the lower atmosphere. These are needed for detailed mechanisms for the atmospheric reactions of organic compounds. Base rate constants are assigned for the various types of H-abstraction and addition reactions, with correction factors for substituents around the reaction site and in some cases for rings and molecule structure or size. Rate constant estimates are made for hydrocarbons and a wide variety of oxygenates, organic nitrates, amines, and monosubstituted halogen compounds. Rate constants for most hydrocarbons and monofunctional compounds can be estimated to within ±30%, though predictions are not as good for multifunctional compounds, and predictions for ~15% of the rate constants are off by more than a factor of 2. Estimates are more uncertain in the case of NO3 and O3 reactions. The results serve to demonstrate the capabilities and limitations of empirical methods for predicting rate constants for the full variety of organic compounds that may be of interest. Areas where future work is needed are discussed.
Approaching the Social Impact of Research Through a Literature Review

The article carries out a systematic literature review on the social impact of research in all fields of study. To this end, this study has compiled the publications on the subject using the Web of Science database, and the most relevant terms have been mapped using the VOSviewer tool. The aim of the article is to advance and provide knowledge on the key aspects to be taken into account for research to generate social benefits and to analyse the main methods and instruments used to assess the social impact of research. At the same time, this article serves as a point of reflection to raise awareness, on a recent topic, of the limitations that arise in evaluation and research gaps that can be addressed in future research. This line of research has been in existence for just over 10 years. International programmes, such as Horizon Europe, highlight the impact channels and, in the field of social sciences, specific methodologies such as communicative communication are being developed. To the best of our knowledge, this is the first study to analyse the subject from a global point of view, without specifying the field of study, providing a conceptual map of the subject.
The impact of macroeconomic and oil shocks on India’s non-ferrous metal prices: A structural-VAR approach

This paper compares the value shocks from the real interest rates, real exchange rates, real crude prices, and other key macroeconomic variables on the metal prices. The structural VAR models are estimated on monthly data over the period 2005m12–2019m12 to determine the asymmetric effect of the macroeconomic shocks and determine whether commodity prices display overshooting behavior in response to these shocks. The impulse response and the forecast error variance decomposition function analyze the short-term impacts on the Indian non-ferrous metal prices. The results indicate that the metals index, and crude oil have a significant positive impact on the prices of metals, while the real interest rate negatively affects India’s metal prices. The impact of the real exchange rate and own shocks on real metal prices is found to be insignificant. Metal prices tend to display an overshooting behavior in response to changes in the real interest rate. Besides, the forecast error variance decomposition reveals the incremental contribution of crude oil prices in explaining the behaviour of metal prices.
A Century of Wake Fish Surveys: Comprehensive Annotated Checklist of the Fishes of Wake Atoll1

Abstract: This study documents all the currently known fish species from Wake Atoll, representing 98 families and 411 species. This paper updates the identifications of several previously reported unknown or undescribed species, revises the taxonomy from previous lists, and corrects errors and omissions. It builds on the past century of fish studies at this location, adding 43 families with 22 new reef species, 63 deep water species, and five pelagic species to the 321 species and 55 families previously recorded. The updated presence data is based on direct field observations by the author, reviews of all previous field observations for the past two decades, examination of data housed in academic institutions (voucher specimens), agency reports, and review of photographs and videos. In addition to being an active U.S. military installation, in 2009 the waters surrounding Wake Atoll became both a U.S. National Wildlife Refuge and a unit of the Pacific Remote Islands Marine National Monument. Anthropogenic influences and other factors that affect fish diversity and habitats are examined.
Competitive Market Embeddedness, Diversity of the Institutional Environment, and Firm Performance

institutional environment. However, given that MNEs operate in several foreign countries’ markets simultaneously and their international strategy considers competition across host-country markets, it is worth examining the effect on MNE performance of variation in the coercive institutional environments across host countries (Arregle et al ., 2013; Goerzen and Beamish, 2003). ABSTRACT The impact of competitive market embed-dedness on multinational enterprises’ (MNEs’) performance is examined using a sample of 53 hypermarket MNEs from 28 countries between 2007 and 2014. We found that competitive market embed-dedness has a U-shaped relationship with MNE performance, and the positive effect is stronger when the coercive institutional environment of the foreign country’s market in which an MNE operates is more diverse. Our empirical findings suggest understanding the competitive market structure among multiple rivals is important for explaining the consequences of multimarket contact.
Reliability-Based Design Optimization for Reducing the Performance Failure and Maximizing the Specific Energy of Lithium-Ion Batteries Considering Manufacturing Uncertainty of Porous Electrodes

Uncertainty quantification in LIB manufacturing has received interest in order to improve the reliability of LIB. The uncertainty generated during the manufacturing causes variations in the performance of LIBs, thereby increasing capacity degradation and leading to failure. In this study, a reliability-based design optimization (RBDO) of LIBs is conducted to reduce performance failure while maximizing the specific energy. The design variables with uncertainty are the thickness, porosity, and particle size of the anode and cathode. The specific energy is defined as the objective function in the optimization design problem. To maintain the specific power in the initial design of the LIB, it is defined as the constraint function. Reliability is evaluated as the probability that the battery satisfies the performance of the required design. The results indicate that the design optimized through RBDO increases the specific energy by 42.4% in comparison with that of the initial design while reducing the failure rate to 1.53%. Unlike the conventional deterministic design optimization method (DDO), which exhibits 55.09% reliability, the proposed RBDO method ensures 98.47% reliability. It is shown that the proposed RBDO approach is an effective design method to reduce the failure rate while maximizing the specific energy.
Preparation and Characterization of Ginger Essential Oil Microcapsule Composite Films

New food packaging has shown research significance in the face of increasing demand for high-quality foods and growing attention paid to food safety. In this study, ginger essential oil microcapsule composite films were prepared by combining microcapsules prepared by a complex coacervation method with gelatin films, and the mechanical properties and active functions of the composite films were analyzed. Fourier-transform infrared spectroscopy and differential scanning calorimetry confirmed the successful encapsulation of ginger essential oil. The scanning electron microscopy of the composite films showed the microcapsules and gelatin film matrix were highly compatible. During the entire storage period, the antioxidant capacity of the ginger essential oil microcapsule films weakened more slowly than ginger essential oil microcapsules and could be maintained at a relatively high level for a long time. The microcapsule films had excellent inhibitory effects on Escherichia coli, Staphylococcus aureus, and Bacillus subtilis. Therefore, the direct addition of microcapsules to a film matrix can broaden the application range of microcapsules and increase the duration of the release of active ingredients. Ginger essential oil microcapsule films are potential biodegradable food packaging films with long-lasting activity.
The Impact of International and National Credit Rating Level on Capital Structure Optimization: Evidence from Indonesia Non-Financial Listed Firms

Credit rating is a measure of a firm's creditworthiness in financial markets. The cost and benefit given from credit rating is supposed to affect the capital structure decision in the following year. This research examines the effect of each rating level on the capital structure level and examines how credit ratings are substantial for the firms to reach the optimal capital structure. It will also compare the impact of credit ratings from different agencies. Quarterly data of 110 firms that fulfil the requirements are gathered from 2010 until 2021. Panel data analysis using the fixed effects method shows a nonlinear U-shape between Standard & Poor’s and Fitch’s credit rating on capital structure level and on the distance to optimal capital structure level. Low and high rated firms tend to have higher debt levels in the following year and have a larger distance to the optimal capital structure level. Meanwhile, mid rated firms have lower debt levels and smaller distances. However, the result is opposite using Moody’s rating and insignificant using PEFINDO’s rating. This research suggests that credit rating is important to the capital structure decisions and other Indonesia firms could acquire credit rating especially from international rating agency.
Integrating Psychiatry and Medical Biotechnology as a Way to Achieve Scientific, Precision, and Personalized Psychiatry

Besides concerns about the increasing prevalence of psychiatric disorders and the significant burdens and costs, there are concerns about its validity. The dilemma of validity went so far that studies described the diagnoses in psychiatry as scientifically worthless. We suggest integrating psychiatry and medical biotechnology and using biotechnological products in psychiatric aspects help psychiatry become more precise, strengthen its position among other sciences, and increase its scientific credibility by giving examples. For this matter, we need different inputs to choose between the vast outputs. The most common inputs are clinical symptoms, cognitive function, individual and environmental risk factors, molecular markers, genetic markers, neuroimaging signs, and big data. Some molecular markers have been shown to have a relationship with psychiatric disorders such as Interleukin-6 (IL-6) and Tumor Necrosis Factor-α (TNF-α). Genetic studies might evolve the most accurate part of precision psychiatry. Currently, and through the developments in technology, genome-wide association studies have become available. In neuroimaging signs, psychiatric disorders are associated with generalized rather than focal brain network dysfunction, and functional magnetic resonance imaging could be performed to study them. It would exhibit different aberrancies in various psychiatric disorders. In big data, the constitution of predictive models and movement toward precision psychiatry can be led by using artificial intelligence and machine learning.
The synthesis, antimicrobial activity and docking studies of 6-(1H-benzimidazol-2-yl)-5-methylthieno[2,3-d]pyrimidin- 4(3H)-ones with acetamide and 1,2,4-oxadiazol-5-ylmethyl substituents

Aim. To synthesize, study the antimicrobial activity and suggest antimicrobial activity mechanism for the novel derivatives of 6-(1H-benzimidazol-2-yl)-5-methylthieno[2,3-d]pyrimidin-4(3H)-one. Results and discussion. As the result of the targeted modification of 6-(1H-benzimidazol-2-yl)-5-methylthieno[2,3-d]-pyrimidin-4(3H)-one in position 3 with acetamide and 1,2,4-oxadiazol-5-ylmethyl substituents, the compounds, which demonstrated better antimicrobial activity in the agar well diffusion assay than the reference drug Streptomycin, were obtained. To elucidate the mechanism of action of the novel compounds, the docking studies were con-ducted to the active site of the 16S subunit of ribosomal RNA, the proven target for aminoglycoside antibiotics, as well as tRNA (Guanine37-N1)-methyltransferase (TrmD), which inhibitors were considered as a new potential class of antibiotics. Experimental part. By the interaction of 6-(1H-benzimidazol-2-yl)-5-methylthieno[2,3-d]pyrimidin-4(3H)-one with a series of N-arylchloroacetamides and 3-aryl-5-(chloromethyl)-1,2,4-oxadiazoles in DMF in the presence of K2CO3 the target compounds were obtained. The antimicrobial activity was assessed by the agar well diffusion method. The concentration of microbial cells was determined by the McFarland standard; the value was 107 cells in 1 mL of the media. The 18 – 24 hour culture of microorganisms was used for tests. For the bacteria cultivation, Müller-Hinton agar was used, Sabouraud agar was applied for C. albicans cultivation. The compounds were tested as the DMSO solution with the concentration of 100 µg/mL; the volume of the solution was 0.3 mL, the same volume was used for Streptomycin (the concentration 30 µg/mL). The docking studies were performed using Autodock Vina. Crystallographic data for the complexes of Streptomycin with the 16S subunit of ribosomal RNA (1NTB) and its active site, as well as for tRNA (Guanine37-N1)-methyltransferase (EC 2.1.1.228; TrmD) (5ZHN) and its active site were obtained from the Protein Data Bank.Conclusions. It has been determined that 2-[6-(1H-benzimidazol-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]-N-[4-(ethoxy)phenyl]acetamide, which is the most active as an antimicrobial agent among the compounds tested, also shows the best binding activity towards the active site of tRNA (guanine37-N1)-methyltransferase.
Screening and Characterization of Phenolic Compounds from Australian Grown Bananas and Their Antioxidant Capacity

Bananas are an essential source of staple food and fruit worldwide and are widely regarded as the world’s largest fruit crop, with more than 100 million tons total annual production. Banana peel, a by-product that represents about 40% of the entire banana’s weight, and pulp are rich in bioactive compounds and have a high antioxidant capacity. As the production of polyphenols in fruit and vegetables is highly dependent on environmental conditions, genetic factors, and the level of maturity, this study aims to characterize six Australian banana cultivars in various stages of ripening for their phenolic compounds using the liquid chromatography-electrospray ionization quadrupole time of flight mass spectrometry (LC-ESI-QTOF-MS/MS), polyphenols quantification with the high-performance liquid chromatography coupled with photodiode array detector (HPLC-PDA), and their antioxidant capacity. All bananas were analysed for total polyphenols content (TPC), total flavonoids content (TFC), and total tannin content (TTC) and their antioxidant activities. Ripe Ducasse peel and pulp contained the highest amounts of total polyphenols content (1.32 and 1.28 mg gallic acid equivalent (GAE) per gram of sample), total tannin contents (3.34 mg catechin equivalent (CE) per gram of sample), and free radical scavenging capacity (106.67 mg ascorbic acid equivalent (AAE) per g of sample). In contrast, ripe Plantain peel had the greatest total flavonoids (0.03 mg quercetin equivalent (QE) per g of sample). On the other hand, unripe Ladyfinger pulp possessed the highest total antioxidant activity (1.03 mg AAE/g of sample). There was a positive correlation between flavonoids and antioxidant activities. By using LC-ESI-QTOF-MS/MS, a total of 24 phenolic compounds were tentatively characterized in this research, including six phenolic acids, 13 flavonoids, and five other polyphenols. Quantification of phenolic compounds by the high-performance liquid chromatography coupled with photodiode array detector (HPLC-PDA) revealed a higher content of phenolic acids. These findings confirmed that banana peel and pulp have considerable antioxidant activity and can be employed in human food and animal feed for variant health enhancement uses.
Characterizing and Categorizing the Essence of Sport Consumption Behavior: A Thematic Analysis

Sport consumer decision making is a complex process in which an individual evaluates, acquires, uses, or disposes of sport products or services. This qualitative study aimed to identify, understand, and describe the essential characteristics of sport products consumption behavior among professional athletes in Thailand. In-depth interviewing was carried out on 25 professional athlete consumers who responded to semi-structured questions regarding their sport goods consumption. Thematic analysis was performed on the transcripts to describe the essential characteristics of the consumption and to identify overarching topics. Following social constructionism, three themes (i.e., acquisition, use, and disposal) were analyzed and eight categories (i.e., economy concern, gender independence, internet reliance, inquisitive mind, visibility quest, brand focus, environmental concern, gifting preference) were induced. The findings gave insight into athlete consumers’ behavioral characteristics in term of their sport products consumption. Understanding these points contributes to gaining leverage in planning a domestic marketing strategy for this kind of goods.
Comparison of laser therapy and ozonated water on gingival inflammation in orthodontic patients with fixed appliances

Background: There is an increased prevalence of oral ailments such as dental caries, gingivitis, and periodontitis when orthodontic therapy is administered. Poor oral hygiene in conjunction with the placement of fixed orthodontic appliances is considered a significant factor in raising accumulation of bacterial plaque and its associated inflammatory response. Aim: The present study aimed to evaluate and compare laser therapy with subgingival irrigation using ozonated water on gingivitis in patients undergoing fixed orthodontic treatment and to ascertain the presence of the inflammatory marker monocyte chemoattractant protein (MCP-1) in gingival crevicular fluid (GCF). Methods: This study was a double-blind clinical study in which a split-mouth design was applied in 30 subjects for 28 days that received fixed orthodontic therapy. In each subject, the upper right quadrant (control side) was irrigated with 0.01 mg/L ozonated water and the upper left quadrant (experimental side) was irradiated with a diode laser on day 0 (baseline) and day 7. The patients were recalled on days 7, 14, and 28 and clinical parameters were recorded at each visit. Biochemical evaluation of gingival inflammation with MCP-1 levels in GCF was obtained at the baseline (day 0) and on day 28. Results: A statistically significant (p < 0.05) reduction of all clinical parameters and MCP-1 activity in GCF was observed on both sides. Low-level laser irradiation showed a significant reduction of clinical parameters and MCP-1 activity compared to subgingival ozone irrigation. Conclusions: Laser therapy can be considered a more effective method than subgingival ozone irrigation in patients undergoing fixed orthodontic treatment as it showed a consistent improvement in gingival inflammation. Relevance for patients: Fixed orthodontic appliances make oral hygiene maintenance difficult and results in gingivitis. Adjunctive oral hygiene procedures such as subgingival irrigation with ozonated water or laser irradiation are beneficial. The data from this study suggest that irrigation with ozonated water or laser irradiation reduces gingival inflammation, with laser therapy being more effective.
Controlling Factors of Historical Variation of Winter Tibetan Plateau Snow Cover Revealed by Large‐Ensemble Experiments

This study investigated the factors controlling the interannual variability of Tibetan Plateau snow cover (TPSC) in winter using large‐ensemble simulations. Composite analysis reveals that years with high TPSC are associated with a positive Arctic Oscillation (AO)‐like pattern in which a strengthened subtropical westerly enhances zonal water vapor flux, resulting in greater precipitation over the Tibetan Plateau. Observations and simulations commonly show that TPSC tends to be high during the positive phase of AO, and vice versa. Meanwhile, the magnitude of the contribution of tropical sea surface temperature (SST) to TPSC is different based on observations and simulations. Observations indicate that TPSC is insensitive to El Niño/La Niña events, whereas the simulated ensemble mean TPSC is correlated strongly with Niño 3.4 SST index. In El Niño years, higher specific humidity and more numerous synoptic disturbances are found around the Tibetan Plateau. As several ensemble members show features close to those observed, the observed insensitivity of TPSC to El Niño–Southern Oscillation (ENSO) events is considered attributable to the limited sample size of the observations. This is corroborated in the analysis for a relatively short period, in which the observed TPSC is sensitive to ENSO. Comparison of the results of the historical simulations with those of the simulations without warming suggests that global warming has reduced the snow‐to‐rain ratio over the Tibetan Plateau, which is compensated by the overall increase in precipitation. Consequently, the impact of global warming on TPSC was negligibly weak until the 2000s.
Global Contexts: How Countries Shape the COVID-19 Experience of Amish and Mennonite Missionaries Abroad

Across the globe, governments restricted social life to slow the spread of COVID-19. Several conservative Protestant sects resisted these policies in the United States. We do not yet know if theology shaped the resistance or if it was more a product of a polarized national political context. We argue that the country context likely shapes how conservative Protestants’ moral worldview affects their perceptions of the pandemic and government restrictions. Countries implementing more regulations, those with limited access to healthcare, food, and other essential services, and those with past histories of epidemics may all shape residents’ perceptions. Drawing on the case of American Amish and Mennonite missionaries stationed abroad, we content-analyzed accounts of the pandemic from an international Amish and Mennonite correspondence newspaper. We found that the missionaries’ perceptions of the pandemic and governmental restrictions differ from those of their U.S. counterparts, which suggests that context likely shapes how religious moral worldviews express themselves concerning public health interventions.