Miracle-dz/UniFAR-FTUs huggingface dataset:
Single- and multireference electronic structure calculations for constructing potential energy surfaces

Recent developments in single and multireference electronic structure methods and the approaches suitable to generate ab initio data that may be employed in the construction of global molecular potential energy surfaces are reviewed. The most appropriate, robust, accurate and cost effective strategies are discussed in the context of various applications ranging from cold collisions and weakly interacting clusters, to large amplitude motion in covalently bound molecules, as well as reaction and photodissociation dynamics. The relationships between the types and necessary quantity of ab initio data, and representations through fitting are important, and issues related to symmetry and electronic state degeneracy are mentioned. The impacts of limitations or error in the electronic structure data are discussed in terms of how they are reflected in calculations of spectroscopy, dynamics and kinetics. This discussion includes examples such as the submerged reef feature found along the path to formation of ozone on several published potentials. For that example, a relatively small absolute error in the form of a spurious barrier has profound effects on the dynamics and rates of exchange reactions. The origin of the spurious barrier in ozone and other systems is discussed from an electronic structure standpoint. The effective use of dynamically-weighted state-averaged multireference calculations to obtain robustly convergent global surfaces is detailed.
Cadmium and arsenic levels in edible fishes, Oreochromis niloticus (Nile tilapia) and Ompok bimaculatus (butter catfish) from Padaviya Reservoir, Sri Lanka and human health risk assessment associated with their dietary exposure

Consumption of fish contaminated with toxic heavy metals is a threat to human health. Cadmium and arsenic are suspected as potential risk factors for chronic kidney disease of unknown aetiology (CKDu), which is highly prevalent in agricultural settlements in dry zone districts of Sri Lanka causing a severe public health crisis. Objectives of this study were (i) to determine cadmium and arsenic levels in muscle, liver and kidney of two edible fishes (Nile tilapia and butter catfish) from the Padaviya reservoir located in the North Central Province, Sri Lanka where CKDu is highly prevalent and (ii) to assess the potential human health risks associated with the dietary exposure through edible muscle of these fishes. Cadmium and arsenic levels of the tissues in the two fish species were determined using inductively coupled plasma mass spectrometry. In both fish species, highest cadmium levels were found in kidney (p 0.05) were evident for arsenic. In the edible muscle, the maximum detected cadmium level in Nile tilapia was 0.1 mg/kg in wet weight. However, cadmium levels in the muscle of all Butter catfish were
Effect of data reduction on seq-to-seq acoustic models for speech synthesis

Recent speech synthesis systems based on sampling from autoregressive neural networks models can generate speech almost undistinguishable from human recordings. To work properly these models required large amounts of data. However, they are more efﬁcient at dealing less homogenous data, which might make possible to compensate the lack of data from one speaker with data from other speakers. This paper evaluates this hypothesis by training several tacotron-like models with different blends of data. The mel-spectrograms generated by these models were converted to audio with a WaveRNN-like neural-vocoder trained on 74 speakers from 17 different languages. Our experiments show that the naturalness of models trained on a blend of 5k utterances from 7 speakers is better than that of speaker dependent (SD) models trained on 15k utterances, and very close to that of SD models trained on 25k utterances. We also demonstrate that models mixing only 1250 utterances from a target speaker with 5k utterances from another 6 speakers can produce signiﬁcantly better quality than state-of-the-art DNN-guided unit selection systems using more than 10 times more utterances from that target speaker data.
Theoretical Models of Slope Stability Analysis in The Maqlub Mountain Rock Cut Routes, North Iraq

In many sections, the road leading up to the top of Maqlub Mountain is dangerous due to the fall of several rocks. There were six locations recognized for this dynamic geological process, rockfalls of varying sizes, with very large measurements up to 230 x 120 x 110 cm are falling on the road. The study suggested three theoretical models explain the causes of rockfall, through a ‎comprehensive study in the area. The first model showed that the cause of rockfall was the presence ‎of rocky slopes with a reverse slope. The second model has shown that the rockfall is caused by weak engineering properties of marl beds and it can be squeezed under thick and fractured ‎beds of hard and fractured limestone rocks. The third model determined the small area of the rock base at the rocky slope surface and its large height that reduced their stability. A field survey was performed to study an area that included measuring the height and inclination of the slope surface and measuring the attitude of all discontinuities and their engineering characteristics to classify the slope stability, as well as the technical parameters of the road that determine the risk and consequence factors. Two computer programs were designed to evaluate slope stability, one used to classify risk and consequence (Rockfall Hazard Rating System Program) and the other to classify slope stability based on its geotechnical properties (Slope Mass Rating System Program) in addition to the areas where a rock climb previously occurred, the study concluded that dangerous sites have been recognized along the road to Maqloub Mountain. ‎The size of the falling rock cuttings was classified between small and medium size. ‎The study indicated that this road requires support in hazardous locations to prevent accidents causing losses of property and humans.
Two-dimensional impurity imaging in deep Antarctic ice cores:
Snapshots of three climatic periods and implications for
high-resolution signal interpretation

Abstract. Due to its micron-scale resolution and micro-destructiveness, laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) is especially suited for exploring closely spaced layers in the oldest and highly thinned sections of polar ice cores. Recent adaptions of the LA-ICP-MS technique have achieved fast washout times as the basis for introducing state-of-the-art 2D imaging to ice core analysis. This new method has great potential in its application for investigating the localization of impurities on the ice sample, crucial to avoid misinterpretation of ultra-fine resolution signals. Here first results are presented from applying LA-ICP-MS elemental imaging to selected glacial and interglacial samples of the Talos Dome and EPICA Dome C ice cores from central Antarctica. The localization of impurities with both marine and terrestrial sources is discussed, revealing generally a strong connection with the network of grain boundaries but also distinct differences among climatic periods. Scale-dependent image analysis shows that the spatial significance of a single line profile along the main core axis increases systematically as the imprint of grain boundaries weakens. With this, it is demonstrated how instrumental settings can be adapted specifically fit-for-purpose, i.e. either to employ LA-ICP-MS to study the impurity-microstructure interplay or to investigate highly thinned climate proxy signals in deep polar ice.
Survey of Septoria Leaf Blotch (Septari atritici Roberge in Desmaz) on Wheat in North Gondar, Ethiopia

Wheat, an important cereal crop of Ethiopia facing challenges in production by lack of appropriate agronomic practices, weather uncertainties, weeds, insects and diseases outbreaks. Septoria leaf blotch a common disease inflicts heavy qualitative and quantitative losses. The objectives were to assess the distribution, incidence and severity of septoria leaf blotch and its association with biological and physical independent factors in North Gondar Ethiopia. A total of 113 fields in 2014 and 2015 years were randomly assessed for wheat diseases. Disease incidence and severity were described statistically and the association of septoria disease incidence and severity with independent variables was analyzed using logistic regression. The mean incidence and severity of Septoria tritici in North Gondar during the assessment years was 34.7% and 17.5%, respectively. The mean highest severities were recorded at flowering, on local varieties, on previously legume sown, brown cambisol soil of poorly managed fields. Variables such as district, variety, growth stage, altitude, previous crop, and soil type and field management were significantly associated with the septoria incidence. Similarly, all the variables were significantly associated with Septoria tritici severity in logistic regression model. Other wheat diseases observed were rust (yellow rust, stem rust and leaf rust), loose smut, head blight and premature drying. Results indicate that septoria leaf blotch is a major biotic constraint in the study area and proper field management, in addition to improved wheat varieties, can reduce the risk of septoria leaf blotch. Furthermore, disease management measures suitable for small-scale wheat growers in study area are required.
ISOLATION AND CLASSIFICATION OF ANTIMICROBIAL PRODUCING MICROORGANISMS FROM MANGROVES IN SABAH

Mangroves ecosystem is one of the extreme environments targeted in research to discover novel actinomycetes and their novel compounds. The extreme conditions such as the salinity and tidal gradient in the mangroves may trigger metabolic adaptations of the microorganisms especially actinomycetes that could result in valuable metabolites productions. Thus, soil samples are collected from the mangroves area in Sabah to isolate and classify the microorganisms. The soil samples collected are cultured onto 4 different types of agar media (STMS, BD, GYM Streptomyces and TSA), incubated at 28 °C and observed for 30 days. The bacteria with distinct morphology are isolated and maintained on GYM Streptomyces agar. Then, the DNA of isolated bacteria are extracted using phenol-chloroform, PCR amplified, sequenced and aligned to construct the phylogenetic trees. The diversity of the microorganisms in mangrove ecosystem are determined through the DNA identification.
A Review of Silicon in Soils and Plants and Its Role in US Agriculture: History and Future Perspectives

Abstract Silicon (Si) is the second most abundant element in the earth’s crust and plays a number of important roles in the mineral nutrition of plants. In the past 20 years, the scientific documentation on the benefits of Si to crops has helped establish Si fertilization as an agronomic practice in many agricultural lands worldwide. However, very little information has been consolidated on the use of Si specifically for US agriculture. Consequently, the objectives of this review are to provide (1) information on the dynamics of Si in soil, use, and sources; (2) a history and up-to-date documentation on Si-related research in many areas of US production agriculture; and (3) perspectives on Si as a plant beneficial nutrient and the potential of Si fertilization as an agronomic practice in US crop production systems. The Si-driven mechanisms enhancing the productivity of a wide array of crops under stressed conditions are discussed in this review. Based on the recent 10-year average production level and published shoot Si content, the principal crops grown in the United States can collectively take up 9.55 million tons of Si annually, whereas the annual Si removal rate for the entire US cropland area is estimated at 21.1 million tons. On the basis of this projected annual Si removal rate, adoption of continuous intensive farming systems in the country, low solubility of soil Si, and complex chemical dynamics of Si in soil, increasing plant-available Si levels through fertilization is therefore foreseen a logical agronomic practice for US agriculture.
The role of cardiovascular assessment in low risk thyroid neoplasm patients: results from a tertiary care center experience

Background: After surgery, clinical approach to thyroid neoplasms often involves TSH suppression. An increased cardiovascular (CV) risk due to thyroid hormones excess has already been proved. Aim of the study was to evaluate the role of CV assessment in preventing new events and optimizing the follow-up of these patients. Methods: After thyroidectomy for low risk thyroid neoplasms, a cohort of 108 women was retrospectively evaluated. A first examination (V1) at the end of primary treatments and a second one (V2) five years later were considered. Clinical and echocardiographic evaluations were performed in each examination. Patients were divided into 3 subclasses depending on TSH-suppression degree in the study period. New cardiovascular events, initiation of new therapies and cardiovascular deaths were recorded. Results: The incidence of CV events was 7,4%. Patients age (p=0.032), previous CV events (p=0.001), use of lipid-lowering (p=0.002) and antiplatelet (p=0.027) drugs and diabetes mellitus (p=0,049) were associated with total CV events; interventricular septum thickness, BMI and tryglicerides value with ischaemic events (sensitivity 66,6%, 100%, 80%; specificity 91,1%, 55,1%, 77,2%, respectively; p<0.001); TSH-suppression class with arrhythmic events (p=0.035); an increased left ventricular mass index ratio between V2 and V1 with both total (p=0.001) and ischaemic (p=0.002) CV events. Conclusions: After primary treatments for thyroid neoplasm, a complete CV assessment is advisable in defining TSH-suppression target. Ultrasound parameters appear useful in evaluating CV risk both at baseline and during the follow-up. A periodic revaluation of those parameters may allow the prevention or early diagnosis of new events and complications.
ACID SULPHATE SOIL IN FALKENBERG ON THE WEST COAST OF SWEDEN-THE FIRST DISCOVERY OF ACTIVE ACID SULPHATE SOIL OUTSIDE THE BALTIC BASIN

Active AS soil has several negative impacts on the environment due to their ability to severely decrease pH-values and mobilize metals bound in the soil. The negative impacts can especially be seen in aquatic environments that drains an active AS soil. Active AS soil creates difficulties to reach the environmental goals that were set by the Swedish Parliament in 1999. Investigations of the distribution of AS soil in Sweden have chiefly been done along the northern coast, Västerbotten, and Norrbotten, but discoveries have also been done in Mälardalen and Skåne. During a construction work in Falkenberg 2019, water pumps corroded and the presence of yellowish drainage water with low pH-values and high sulphate concentrations led to the conclusion that AS soil exists in the area. The focus of this project was to determine the distribution and existence of AS soil in Falkenberg, on the west coast of Sweden, to shed light on their formational environment, and to evaluate the suitability of ERT methods as an identification tool for these soils on the Swedish west coast. The project was carried out from September 2019 to June 2020 as a master thesis at the University of Gothenburg in collaboration with SGU. Soil sampling was done during the autumn of 2019 with an extendible Edelman auger. Soil sampling was carried out in areas where earlier soil-type mapping showed occurrence of organic-rich sediments. The soil samples were collected for oxidation and further laboratory analyses, including metal and S analyses at an accredited laboratory. After the oxidation of the soil samples, it was concluded that both active and potential AS soil exists in Falkenberg. Four sites were classified as active AS soil sites and one was classified as a potential AS soil site. This is the first discovered active AS soil outside of the Baltic Basin in Sweden. All the observations of AS soil sites were done below 13 m.a.s.l. , in clay gyttja, gyttja clay, and sand. When the location of these sites was established, ERT measurements were done at one of the sites, H19001, during November 2019 and February 2020. The results showed that differentiation of the AS soil from surrounding sediments was possible at this site. The formation of the AS soil on the west coast of Sweden differs from that along the Swedish north coast and is thought to have taken place in shallow protected lagoons and bays during Tapes transgression.
Soxhlet extractor coupled with Liquid-liquid extraction: Setting up a pilot library of refined crude extracts from indigenous medicinal plants of Lesotho

Infections associated with multidrug resistant organisms result in increased morbidity and mortality in Lesotho and globally, thus, there is immediate need to discover new antibiotics against resistant bacteria through systematic examination of inexpensive local herbs. Here, we report for the first time, the well-defined and publicly available prototype library that consists of 20 different crude extracts derived from crude drug samples of medicinal plants of Lesotho used for treatment of infectious diseases. We also described the coupling of soxhlet extraction with liquid-liquid fractionation to give partially refined organic and aqueous extracts, and disclose that the extracts from the leaves and whole plant contained about twice as much organic soluble phytochemicals as aqueous soluble phytoconstituents. While the roots and bark contained about 2 and 5 times more of aqueous soluble than organic soluble phytochemicals respectively, especially when extracting with 90% ethanol. The library represents the potential phytochemicals in herbal prescriptions dispensed by traditional healers in Lesotho. The extracts are publicly available upon request through the corresponding author and efforts to expand the library are still continuing. This methodology could be followed to develop other libraries.
Utilization of Web-based Information Services among University Students in Malaysian Academic Libraries: A Proposed Conceptual Framework

Digital, information, and networked technologies have largely affected the academic libraries and their users in support of 21st education. This development places demands on them to endure seriously the assessment challenges in the aspect of users’ utilization of Web-based Information Services, not merely to rely on the implicit value of usage statistics, but also to look into the explicit difference that the specific usage of web-based information services has on users’ experience in the form of their perceived scholarly outcomes. In establishing this paper, scoping approach was used as the methodology for preliminary assessment in exploring and analyzing the published research articles from local and international sources. Based on the literature review, this paper aims to propose a conceptual research framework for Malaysian academic libraries comprising three independent variables, namely, library technology, academic library roles, and library learning environment. Besides, information literacy skill is introduced to gain understanding, to what extent, it has a moderating relationship between the independent variables and the university students’ utilization of WBIS, the predicted dependent variable that constitutes implicit and explicit values. This framework will be measured by conducting a research involving six public universities in the Klang Valley of Malaysia. In the long run, it is expected to propose a research method and instruments to support the academic libraries in collecting and analyzing data about utilization of web-based information services among university students.
Maintaining and storing encapsulated cells for propagation of Posidonia oceanica (L.) Delile

In the present study, we have developed an efficient system for regenerating Posidonia oceanica via the storage of free cells at low temperature and the initiation of cell encapsulation. This system could help in solving problems related to the intractable nature of in vitro marine phanerogam regeneration. Free cells from enzyme digestion were preserved with glycerol and DMSO at different concentrations and stored at low temperature. Cell encapsulation was performed with sodium alginate and calcium chloride. First, results showed that optimum cell culture was obtained when the initial cell concentration was 104 cells ml−1. Cell scaling allowed exponential growth to produce 2 268 000 cells at 13 d. Second, treatment based on cell storage with 60% glycerol plus 1.3 M DMSO was a success. The preserved cells grew and produced 1.96 more cells than the initial cell concentration (104 cells ml−1). Third, the encapsulated cells (beads) showed a survival range of 84 to 100% over 4 yr. The divided beads released cells that developed embryos or free cells depending on the culture medium. Cell encapsulation was the only method that was successful to acclimatise the cells to salinity, store artificial material for sowing and obtain embryos. We concluded that encapsulated cells could be used as a starting material for the production of embryos in the regeneration of P. oceanica.
THE HISTORY OF THE JIU-JITSU PARA-SPORT: INCLUSION, HEALTH, EDUCATION, AND PERFORMANCE

The present work is the result of a study that proposed to present the historical process of Parajiu-jitsu. As for purpose, it is a fundamental research, of observational nature, with a documental, longitudinal and retrospective approach that presents the creation of a new sport, that begins to be different worldwide. Conventional jiu-jitsu is linked to competition, and there were no parameters for the insertion of practitioners with disabilities. The paraathletes went to the competitions to compete and broadcast a message, but were often prevented from fighting for the organizers. Parajiu-jitsu is adapted according to the functional classification of each athlete. The new modality presents itself not only as a method of physical gain, but also as a tool for rehabilitation, social formation and integration, indicating its public health aspects. Policies to increase participation in school sports can be justified as part of public health strategies to promote mental and physical health.
Sustainable Banking and Bank Performance

This research aims to examine the impact of sustainable banking practices and bank characteristics on bank performance. Structural equation models were used to analyze 11 banks listed on the Indonesia Stock Exchange that published sustainability reports consistently during the periods of 2015–2018. Results indicate that while the internalization of sustainability issues in banking business practices does not have a significant impact on bank performance, the characteristics of a bank, which are reflected by institutional and foreign ownership and bank age, have a significant effect on bank financial and nonfinancial performance. The implications of sustainable banking practices are indicated to gain legitimacy from regulators for the existence of financial entities and meet stakeholder expectations, which in practice require trade-off of interests among stakeholder groups.
DISCUSSION ON LOG - BASED OPERATORS FOR REAL-TIME TEXT DETECTION

In this paper methods for real-time text detection in camera-based images are presented, having a particular focus on the Laplacian of Gaussian (LoG) operators. These methods are discussed with a specific focus on the aspects of computational complexity and robustness. Some illustrative results and baseline experiments are given to characterize the methods. Moreover, we provide comments on the improvements of the methods to the text detection problem.