Miracle-dz/UniFAR-FTUs huggingface dataset:
Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex

In this study, the structural and bonding characteristic of 1-(2,6-Dimethylphenylamino)propane-1,2-dione dioxime ligand and its nickel(II) complex were examined by means of quantum chemical computations. Primarily, comprehensive calculations were performed on these compounds at the DFT, HF and semi-empirical levels of theory by using different basis sets. The structural accuracy of ligand and complex were investigated by comparing the calculated values to the bond lengths and angles measured in X-ray structures. Then, comparison of the methods was applied by considering quality factors calculated for different basis sets of each method. The theoretical structural studies on ligand and complex were carried out by UV-Vis, FT-IR and NMR spectral analysis. The calculated vibrational bands, electronic absorption spectrum and NMR chemical shifts were determined to be consistent with the experimental results. In additional, the characteristic of the metal-ligand interactions were demonstrated by natural bond orbital (NBO) analysis.
Volatile fraction and aroma properties of microalgae Scenedesmus obliquus

Microalgae have great potential to become a new crop that could significantly impact the world's need for food in the 21st century. Despite their potential as a food ingredient, microalgae need social acceptance as food. In addition, organoleptic traits, such as aroma, are key factors for humans to accept microalgae as part of their diet. In this sense, some requirements such as culture, species, and environmental conditions are extremely important for these microorganisms that are capable of producing a wide range of volatile organic compounds, such as alcohols, hydrocarbons, esters, aldehydes, terpenes, ketones, and lactones. Thus, the aim of the study was to characterize volatile organic compounds with an aroma descriptor from the microalgal biomass of Scenedesmus obliquus. The volatile compounds were isolated by solid-phase microextraction applied in the headspace, detected by gas chromatography, and differentiated by mass spectrometry (HS-SPME-GC/MS). The results showed that hexanol, 3-methyl-1-butanol, and 1-propanol were identified as the most abundant volatiles in the biomass of Scenedesmus obliquus.
Interfacial properties of the ionic liquid [bmim][triflate] over a wide range of temperatures

We carried out molecular dynamics simulations of the liquid/vacuum equilibrium of the ionic liquid [bmim][triflate] in a wide range of temperatures (323.15 to 573.15 K). The results showed liquid phases with high densities even at temperatures close to the decomposition temperature of the liquid. The density and surface tension behaviors are linear across this wide range of temperatures, which is an extension of the behaviors of these systems at low temperatures, where these properties have been experimentally measured. The interfacial region shows peaks of adsorption of the ions; they are ordered, with the alkyl chains of the [bmim] cations pointing out of the liquid, and the tailing angle of the chains becomes 90° at higher temperatures. The alkyl chains are part of the outermost interfacial region, where intra- and intermolecular tangential forces are in equilibrium; thus, they do not contribute to the total surface tension. Unlike simpler organic liquids, the surface tension is composed of positive normal contributions of intermolecular interactions; these are almost in equilibrium with the negative normal contributions of intramolecular interactions, which are mainly vibrations of the distance and the angle of valence. The pressure profiles show that the molecules are in ‘crushed’ conformations internally in the bulk liquid and even more so in the normal direction at the interface. The total pressure profiles show values with physical meaning, where the tangential peaks show higher values than normal pressures and give rise to the surface tension. Short cutoff radii for the calculation of intermolecular forces (less than 16.5 Å) produce a system that is not mechanically stable in the region of the bulk liquid (confirmed by radial distribution function calculations); this produces a difference between the normal pressure and the average of the tangential pressures, which affects the calculation of the surface tension due to overestimation by up to 20% when using the global expression, which is extensively used for the calculation of surface tension. The use of a sufficiently long cutoff radius avoids these mechanical balance problems.
Diagnosis and Intervention for Children With Autism Spectrum Disorder: A Survey

In recent years, the prevalence of autism spectrum disorder (ASD) has been proliferating rapidly around the world. This article aims to provide a comprehensive survey of the diagnosis and intervention for autistic children. Two assessment frameworks are introduced first to provide theoretical support for autistic engineering technologies: 1) international classification of diagnosis (ICD) and 2) international classification of functionalities (ICF). Then, autistic diagnosis and intervention techniques are presented respectively with different modalities. Multimodal sensing strategies for autism assessment are summarized subsequently. Finally, this article is concluded with future directions and challenges. This article overviews state-of-the-art research in the field of autistic diagnosis and intervention theory and applications giving priority to ICF-based solutions.
Crystal Dissolution Kinetics Studied by a Combination of Monte Carlo and Voronoi Methods

Kinetic Monte Carlo (kMC) methods have been used extensively for the study of crystal dissolution kinetics and surface reactivity. A current restriction of kMC simulation calculations is their limitation in spatial system size. Here, we explore a new and very fast method for the calculation of the reaction kinetics of a dissolving crystal, capable of being used for much larger systems. This method includes a geometrical approach, the Voronoi distance map, to generate the surface morphology, including etch pit evolution, and calculation of reaction rate maps and rate spectra in an efficient way, at a calculation time that was about 1/180 of the time required for a kMC simulation of the same system size at one million removed atoms. We calculate Voronoi distance maps that are based on a distance metric corresponding to the crystal lattice, weighted additively in relation to stochastic etch pit depths. We also show how Voronoi distance maps can be effectively parameterized by kMC simulation results. The resulting temporal sequences of Voronoi maps provide kinetic information. By comparing temporal sequences of kMC simulation and Voronoi distance maps of identical etch pit distributions, we demonstrate the opportunity of making specific predictions about the dissolution reaction kinetics, based on rate maps and rate spectra. The dissolution of an initially flat Kossel crystal surface served as an example to show that a sequence of Voronoi calculations can predict dissolution kinetics based on the information about the distribution of screw defects. The results confirm that a geometrical relationship exists between the material flux from the surface at a certain point and the distance (or, when considering anisotropy, a function of distance) to the nearest defect. In this study, for the sake of comparability, the calculations are made using input parameters directly derived from the kMC models operating at the atomic scale. We show that, using values of v(rpit) and weighting factors obtained by kMC, the resulting surface morphologies and material flux are almost identical. This implies that discrete Voronoi calculations of starting and end points of the dissolution are sufficient to calculate material flux maps, without the time-consuming overhead of computing the interim reactions at the atomic-scale. This opens a promising new venue to efficiently upscale full-atomic kMC models to the continuum macroscopic level where reactive transport and Lattice Boltzmann calculations can be applied.
Evaluation of the Sensory Profiles of Texas High Plains Tempranillo and Cabernet Sauvignon Wines

A trained panel was asked to evaluate the sensory profiles of Tempranillo and Cabernet Sauvignon varietal wines from the Texas High Plains American Viticultural Area. The panelists evaluated 20 different wines using a modified conventional descriptive analysis and a modified citation frequency-based method. Our study revealed a significant correlation between both methods in the distribution of wines. The two varietal wines could not be significantly distinguished by their average sensory profiles, although butter, caramel and lavender were significantly stronger in Tempranillo and black currant in Cabernet Sauvignon. Both average sensory profiles were mainly driven by their oak-related characteristics. Our results provide a better understanding of the sensory properties of wines made from Texas High Plains grapes and highlight the importance of the human factor in defining the terroir and identity of wines, illustrated by differences in the use of oak. To our knowledge, this study is the first conducted in this area and could suggest the development of a technical winemaking consensus to strengthen the identity of wines from the Texas High Plains.
Mobility-Aware IoT Application Placement in the Cloud – Edge Continuum

The Edge computing extension of the Cloud services towards the network boundaries raises important placement challenges for IoT applications running in a heterogeneous environment with limited computing capacities. Unfortunately, existing works only partially address this challenge by optimizing a single or aggregate objective (e.g., response time), and not considering the edge devices’ mobility and resource constraints. To address this gap, we propose a novel mobility-aware multi-objective IoT application placement (mMAPO) method in the Cloud – Edge Continuum that optimizes completion time, energy consumption, and economic cost as conflicting objectives. mMAPO utilizes a Markov model for predictive analysis of the Edge device mobility and constrains the optimization to devices that do not frequently move through the network. We evaluate the quality of the mMAPO placements using simulation and real-world experimentation on two IoT applications. Compared to related work, mMAPO reduces the economic cost by 28 percent and decreases the completion time by 80 percent while maintaining a stable energy consumption.
Quantification of elastin-fiber reticulation in rat mesenteric arterioles using molecular dynamics optimization

For the reconstruction of complex fiber reticulations in confocal microscopy (CM) images, this work studies the molecular dynamics (MD) modeling in order to optimize the sub-voxel structure that can be misjudged as indistinguishable unreal segments versus real ones, thus enabling more accurate quantification of fiber architectures. Numerical results show that MD treatment significantly suppresses unreal fragments (39.06% of short fiber segments), which contribute an extra 18.79% in fiber length in our case. Together with three-dimensional skeletonizing processes, we mainly analyze the extracellular elastin fiber in rat mesenteric arterioles, and show categories of elastin-fiber orientations along the depth of vessel walls, inferring their mechanical anisotropy and diverse functionalities at the tissue level.
SimAndro-plus: On computing similarity of android applications

In this paper, we propose SimAndro-Plus as an improved variant of the state-of-the-art method, SimAndro, to compute the similarity of Android applications (apps) regarding their functionalities. SimAndro-Plus has two major differences with SimAndro: 1) it exploits two beneficial features to similarity computation, which are totally disregarded by SimAndro; 2) to compute the similarity score of an app-pair based on strings and package name features, SimAndro-Plus considers not only those terms co-appearing in both apps but also considers those terms appearing in one app while missing in the other one. The results of our extensive ex periments with three real-world datasets and a dataset constructed by human experts demonstrate that 1) each of the two aforementioned differences is really effective to achieve better accuracy and 2) SimAndro-Plus outperforms SimAndro in similarity computation by 14% in average.
Pulse Density Modulation Control to Achieve Constant Output Voltage for Multi-load Magnetically Coupled Resonant Wireless Power Transfer System

With urgent demand for constant wireless power supply for multiple electrical equipment simultaneously, multi-load magnetically coupled resonant (MCR) wireless power transfer (WPT) systems have been attracted increasing attention recently, in which, the stable power transfer and targeted power distribution for multiple loads is an important issue. In practical application, the output voltage as well as the output power will fluctuate irregularly when the spatial positions of loads changes randomly. To deal with this issue, a control strategy employing pulse density modulation (PDM) under different switching frequencies is proposed in the sending or receiving side for multi-load MCR WPT system to realize constant output voltage at loads under varying spatial misalignments. In this paper, a double-frequency double-load MCR WPT system is investigated as an example, and the equivalent circuit model is built and analyzed. The detailed implementation of PDM control is presented, and the experiments are carried out to verify the theoretical analysis and proposed methods.
“Is Sharing Really Caring?”: The Role of Environmental Concern and Trust Reflecting Usage Intention of “Station-Based” and “Free-Floating”—Carsharing Business Models

Global use of carsharing has increased. The dominant model is station-based carsharing, but free-floating providers are continuously increasing their businesses volumes. Carsharing customers have been described as environmentally conscious with a high preference for mobility providers who show responsibility and trustworthiness. This generalization of usage determinants appears to be questionable given the background of current market developments. Existing research in the area is lacking a context-sensitive view of the antecedents of potential carsharing usage. Do environmental concerns and trust have similar effects on usage intention of carsharing, when free-floating providers implement business models that are more flexible, digital, and sophisticated? Using a standardized online survey, this study paper applied a framework adapted from the Theory of Planned Behavior (ToPB) that included the constructs of trust and environmental concern. The focus was on Share Now and Stadtmobil, which are the largest free-floating and station-based providers, respectively, in Germany. Using structural equation modeling, the study explored potential perception differences between both business models among German consumers. Although not significant, results indicate slightly higher total effects of environmental concern and initial trust on the usage intention of station-based compared to free-floating carsharing. Depending on the type of carsharing, different priorities should be set in the respective business model.
Effects of preparation method and Sm2O3 promoter on CO methanation by a mesoporous NiO–Sm2O3/Al2O3 catalyst

In order to investigate the effects of Sm2O3 as a promoter on catalytic performance, ordered mesoporous NiO–Sm2O3–Al2O3 catalysts were synthesized by a facile one-pot evaporation-induced self-assembly (EISA) method and used in the CO methanation reaction to produce synthetic natural gas. Besides, the ordered mesoporous catalysts prepared by the conventional impregnation method together with unordered mesoporous catalysts were selected as references. These catalysts were characterized by scanning electron microscopy, transmission electron microscopy, N2 adsorption, X-ray diffraction, H2 temperature-programmed reduction, X-ray spectroscopy, and thermogravimetric analysis. The results revealed that the ordered mesoporous catalysts synthesized by the one-pot EISA method showed enhanced catalytic performance for CO methanation compared with those prepared by the impregnation method. The addition of the Sm species can further improve the catalytic activity, and the ordered mesoporous 20N6SOMA catalyst with 20 wt% NiO and 6 wt% Sm2O3 species was the best. Our characterization results showed that Sm2O3 could improve the reducibility of Ni particles and decrease the Ni particle sizes; the majority of Sm species were in the form of Sm3+ (Sm2O3) together with a small amount of Sm2+ (SmO) over the reduced catalysts. The Sm3+/Sm2+ redox could increase the electron cloud density of Ni, which resulted in intensified catalytic activity over the ordered mesoporous NiO–Sm2O3–Al2O3 catalyst. Moreover, the optimal ordered mesoporous 20N6SOMA catalyst showed high stability in a 101 h lifetime test at 550 °C and 0.1 MPa due to its excellent confinement effect.
Cell Therapy And Methods Of Stem Cell Delivery For Regeneration Of Heart Tissue Following Myocardial Infarction

Myocardial infarction (MI) results in irreversible loss of cardiomyocytes (CMs) and can often lead to heart failure. Due to the minimal regeneration capacity of the myocardium, novel therapeutic techniques are needed. Cell therapy has emerged as a promising treatment for MI and involves the introduction of stem cells into the infarct area where they can proliferate and regenerate functional heart tissue. These cells can be delivered by various methods, including direct injection, scaffold formation, and cell sheet preparation. Of these, cell sheet technology appears to hold the most promise as it allows for maximal cell engraftment and retention without significant harmful side effects. Furthermore, the best composition of the cell sheet has since been debated. Cell sheets composed of skeletal myoblasts (SMs), mesenchymal cells (MSCs), and pluripotent stem cells, such as embryonic stem cells (ESCs) and induced pluripotent stem cells
High-Performance Work System and Employee Performance: Case Study at Koja Container Terminal

Container Terminal (TPK) Koja is a terminal intended for loading and unloading activities of goods, especially containers. Good employee performance will affect the quality of the process and loading and unloading services produced. This research is qualitative research with case studies on TPK Koja. The purpose of the research was to find out if a high-performance work system (HPWS) is good to be applied in TPK Koja and how HPWS role to the performance of TPK Koja employees. Calculate the weight of each KPI using the Analytical Hierarchy Process method and measure the value of performance achievement by scoring system method and evaluate performance measurement results with Traffic Light System. The results of the study showed HPWS had a positive impact on employee performance and the measurement results showed 15 HPWS KPIs were at the green level or within the specified target.
Tibiofibular Fusion by Posterolateral Approach to Treat Tibial Nonunions: A Series Cases

Nonunion of the tibia is always a challenge in orthopaedic surgery, especially when soft tissue of anterior leg is seriously damaged but the axis of the leg is in the range of acceptability. In these cases, Tibiofibular Fusion by Posterolateral Approach is a presumable treatment of choice. This surgical technique is proven feasible, not further destructive to the soft tissue envelope of the leg, bone healing achieved and satisfactory recovery of function of the limb. This paper, presents 34 surgeries / 32 patients in which the ancientness of nonunion was 14, 5 months (range 4, 5-35 months) and followed-up average 2, 5 years (range 1, 2-6 years). After the functional scores of Hanson: 20 cases are good, 12 cases are fair, no case is poor, having an encouraging outcome in Lower Limb Reconstructive Surgery.
ReSTIR GI: Path Resampling for Real‐Time Path Tracing

Even with the advent of hardware‐accelerated ray tracing in modern GPUs, only a small number of rays can be traced at each pixel in real‐time applications. This presents a significant challenge for path tracing, even when augmented with state‐of‐the art denoising algorithms. While the recently‐developed ReSTIR algorithm [BWP∗20] enables high‐quality renderings of scenes with millions of light sources using just a few shadow rays at each pixel, there remains a need for effective algorithms to sample indirect illumination.
Adaptation to climate change induced water stress in major glacierized mountain regions

ABSTRACT Mountains are a critical source of water. Cryospheric and hydrological changes in combination with socio-economic development are threatening downstream water security triggering the need for effective adaptation responses. Here, we present a global systematic review (83 peer-reviewed articles) that assesses different water-related stressors and the adaptation responses to manage water stress in major glaciated mountain regions. Globally, agriculture (42%), tourism (12%), hydropower (8%) and health and safety (4%) are among the main sectors affected by hydrological and cryospheric changes . A broad set of adaptation measures has already been implemented in the world’s mountain regions. We find that globally the most commonly used adaptation practices correspond to the improvement of water storage infrastructure (13%), green infrastructure (9.5%), agricultural practices (17%), water governance and policies (21%), disaster risk reduction (9.5%) and economic diversification (10%). Successful implementation of adaptation measures is limited by reduced stakeholder capacities, collaboration and financial resources, and policies and development. To overcome these limitations, funding for climate change adaptation and development programmes in mountains and trust-building measures such as shared stakeholder activities need to be strengthened. Local awareness raising of both, the adverse effects of climate change and potentially positive implications of specific adaptation measures can help to support successful adaptation.
Compton scattering study of MnO2

ABSTRACT The results of the Compton scattering study of MnO2 are presented in this paper. 241Am source based Gamma-ray Compton spectrometer is used for experimental measurement. The theoretical values of the electron momentum density distribution are evaluated by the Linear combination of atomic orbitals method within the framework of density functional theory and compared with the experimental data. The estimation of charge transfer in MnO2 using ionic model is also performed and it was found that there is a charge transfer of 1.5 electrons from the 4s state of Mn to the 2p state of O atoms.
One-plasmid based CRISPR-Cas9 editing for gene deletion in Lactococcus lactis

Lactococcus lactis strains are promising cell factories and delivery vehicles of plasmid DNA and recombinant protein for therapeutic applications. However, the limited yields of recombinant molecules obtained with these bacteria limits their wide applicability. Genome engineering of this host may solve the problem. However, the current genome editing toolbox available for L. lactis is either too laborious or incapable of large edits, limiting the scope of strain editing experiments. In this work, the basis for a one-plasmid CRISPR-Cas9 based genome editing plasmid was developed and tested. The new plasmid (pTCas9dO) adapted from the pKCcas9dO plasmid was used to delete 657 bp of the lactococcal nuclease nth of L. lactis subsp. lactis LMG19460, with the aim of improving yield and quality of plasmid DNA replicated in this strain. Although deletion mutants were successfully generated, plasmid curing was unsuccessful. Thus, further modifications are required before the plasmid is truly applicable for genome editing experiments. Unexpectedly, the generated deletion mutants generated a roughly 40% decrease in plasmid yield alongside with a decrease in the quality of produced pDNA.