Miracle-dz/UniFAR-FTUs huggingface dataset:
Effects of lattice strain and ion displacement on the bonding mechanism of the ferroelectric perovskite material BaTiO3: first-principles study

The effects of lattice strain and ion displacement on the bonding mechanism of the perovskite material BaTiO3 have been studied by using the density-functional theory within the full-potential linear augmented plane wave (FP-LAPW) method. The valence and the bonding charge density, the density of states (DOS), the local DOS and the partial DOS were calculated to investigate the bonding mechanisms. The charge transfer, along with the bonding process, was analysed by using the atoms in molecules theory (AIM). Based on the analysis of the bonding and the topological characteristics, the evolution of the bonding strength according to different lattice strains and ion displacements along with the phase transition of BaTiO3 is shown quantitatively. Moreover, the evolution of the spontaneous polarization of BaTiO3 corresponding to the ion displacements is also discussed by a modern theory of polarization in the present paper.
Urban transportation challenges: social issues and digital data analysis

The goal of this study is to determine the contemporary problem areas of urban traffic management policy in Russia. This study applies web content analysis of search engine-generated images to explore visual narratives, social and political categories of urban traffic. It also makes use of cosmogram perspective (external depictions of urban traffic composition with connections traced between its elements). The analysis showed that urban traffic categories constitute public concern and contentious frames. It indicates Russian public opinion anxiety of specific traffic challenges that are usually out of the government and city management agenda. This study also discusses some prospects for urban governance and urban transportation assessment supported by digital analysis technologies.
Pragmatic markers and parts of speech: on the problems of annotation of the speech corpus

The article considers the range of possibilities of pragmatic markers (PM) annotation: from the speaker’s code to the speaker’s commentaries for all difficult cases. The research is based on the material of two corpora of everyday Russian speech – “One Day of Speech” (ORD; dialogues / polylogues) and “Balanced Annotated Text Collection” (SAT; monologues). Two main annotation levels have become the objects of research in this paper: the part of speech of the original lexical unit, from which the basic version of the PM had derived (POS), and the model of formation of the PM which consist of more than one word (Model). The research shows the low feasibility of trying to fit PM into the system of traditional parts of speech, and, conversely, the importance and role of defining a model of formation of PM for their systematic description. In any case, the automatic annotation of corpus material turns out to be considerably difficult.
Integrative Factors of E-Health Laboratory Adoption: A Case of Indonesia

Around the world, the adoption of digital health applications is growing very fast. The use of e-health laboratory systems is increasing while research on the factors that impact users to use e-health laboratory systems in Indonesia has not been done much. The objective of this study is to analyze the behavioral factors of e-health laboratory users. This study includes a survey conducted on Indonesian users, and data analysis was carried out thoroughly. Based on the Technology Acceptance Model, this research framework explores a combination of variables consisting of task-driven, technology-driven, human-driven, and adoption variables to form the model proposed in this study. This model was verified using the Structural Equation Modeling (SEM) method for factor analysis, path analysis, and regression. A total of 163 respondents were collected to evaluate this research model empirically and the level of this study were individuals. These three problems are all essential in affecting usage intentions in adopting an e-health laboratory system. Specifically, task technology fit, information quality, and accessibility show a direct effect on both perceived usefulness and perceived ease of use factors perceived by the user, and have an indirect influence on the adoption of an e-health laboratory system through these two factors. The design of an online laboratory system affects perceived ease of use and personal innovativeness factors affect the perceived usefulness that users feel when adopting a laboratory system, while task technology fit and personal innovativeness factors do not affect the perceived ease of use. However, overall technology characteristic and perceived usefulness followed by design are the main predictors of adopting an e-health laboratory system on e-health systems in Indonesia.
Use of Social Media Data in Disaster Management: A Survey

Social media has played a significant role in disaster management, as it enables the general public to contribute to the monitoring of disasters by reporting incidents related to disaster events. However, the vast volume and wide variety of generated social media data create an obstacle in disaster management by limiting the availability of actionable information from social media. Several approaches have therefore been proposed in the literature to cope with the challenges of social media data for disaster management. To the best of our knowledge, there is no published literature on social media data management and analysis that identifies the research problems and provides a research taxonomy for the classification of the common research issues. In this paper, we provide a survey of how social media data contribute to disaster management and the methodologies for social media data management and analysis in disaster management. This survey includes the methodologies for social media data classification and event detection as well as spatial and temporal information extraction. Furthermore, a taxonomy of the research dimensions of social media data management and analysis for disaster management is also proposed, which is then applied to a survey of existing literature and to discuss the core advantages and disadvantages of the various methodologies.
Structure, thermodynamics, and dynamics of the liquid/vapor interface of water/dimethylsulfoxide mixtures

Molecular dynamics computer simulations are used to study the structure, thermodynamics and dynamics of the liquid/vapor interface of water/DMSO (dimethylsulfoxide) mixtures. Both the infinite dilution limit (single DMSO molecule) and four different finite concentration mixtures are investigated. Considered are the potential of mean force for the adsorption of DMSO and the dependence of several surface structural properties (orientation, hydrogen bonding) and surface potential on the bulk concentration of DMSO. The adsorption dynamics are also investigated and compared with a diffusion model. In general, the results are in good agreement with recent experimental measurements.
Tetrahedral germanium in amorphous phase change materials: Exploring the isochemical scenario

The structural, vibrational, and electronic properties of low‐temperature supercooled GeTe4 are studied using density functional theory (DFT). Two models have been considered: an ordinary melt‐quenched system containing a majority of defect‐octahedral germanium atoms, and a relaxed one obtained from a quenched SiTe4 rescaled structure which contains mostly tetrahedral germanium, while leaving the Te environment preserved. The tetrahedral system exhibits an increased agreement with the experimental structure factor S(k), the pair distribution function g(r), and the infrared absorption spectrum. It is suggested that the fraction of tetrahedral Ge must be higher as usually believed. In addition, we provide the calculation of the 125Te wideline NMR spectra. While the latter do not agree with recent experimental findings, both systems exhibit important significant differences in the widths of the computed spectra. These exploratory calculations clearly show that NMR will be an interesting probe that deserves further investigations for the experimental determination of the local geometry.
Flow Experience Related Perspectives of Digital Persuasion

Characteristics of digital influence as a result of the use of specially organized computer programs and online facilities are discussed. Since the re-sults of this influence may be regarded as an endeavor to provoke a sort of a digital persuasion, the analysis turns to the patterns of captology (CAPTology means an acronym: Computers As Persuasive Technologies) introduced by B.J. Fogg. Obvious psychological mediators are proposed, including overt ones (aka attractors), and latent ones (aka latent mediators). The selected patterns give rise to attempts aimed at reinterpretation of empirical studies performed by the authors during the last two decades. Thorough motivational research aimed at investigation of psychological impacts through overt and latent mediation has been done within communities of online video gamers and hackers who appeared to participate in the studies during the specified period. Through reinter-pretation, both attractors and latent mediators have been presented as motivational patterns for the research participants to go on with the selected activities, i.e. gaming or hacking. Attractors are shown to be interactive motivation, while a latent mediator has been shown to be flow experience. While attractors and mediators can be possibly presented as being the opposites, they have been shown to impact the study participants uniformly.
Subject Area Study: Keywords in Scholarly Article Abstracts Graph Analysis

This paper presents an approach to subject area study based on key-words extracted from scholarly article abstracts graph analysis. Initial case study – Digital Humanities, data source – Google Scholar, time interval – 2013–2019. The study is in two parts. First, keywords and key phrases extraction algorithm based on the combination of four existing methods is proposed. The accuracy is up to 77% as we apply strict restrictions to the algorithm thus obtaining better results than other existing solutions provide when are being applied to such short texts as abstracts. Second, keywords graph is created, and its analysis is performed. Applied here graph theory gave an opportunity to detect the most valuable nodes – keywords – along with subareas and closely related areas, showed some trends in Digital Humanities development. Further research proved our approach applicability to other subject areas and data sources.
Using Polyadic Formal Contexts for Information Extraction from Natural Language Texts

The paper considers the use of elements of Formal Concept Analysis – multidimensional or polyadic formal contexts – to extract information from natural language texts. We propose the method for constructing polyadic formal contexts by means of Semantic Role Labeling and Abstract Meaning Representation (AMR) of texts. Using semantic role labeling, a conceptual graph is created for each sentence of the text, and a specific scheme of abstract meaning representation of the sentence is developed based on its elements. The polyadic formal context is a multidimensional tensor, whose points are elements of an AMR scheme. To extract information from a polyadic formal context, data associations as sub-contexts of the original context are built. Each such sub-context is associated with a specific element of the AMR scheme. Queries to associations return responses that preserve the meaning of the phrases according to the AMR scheme. The method was tested in the task of finding dependencies between texts on the corpus of abstracts of scientific articles on biomedical subjects of the PubMed system.
Ultrafast Probe of Carrier Diffusion and Nongeminate Processes in a Single CdSSe Nanowire

We measure ultrafast carrier dynamics in a single CdSSe nanowire at different excitation fluences using an ultrafast Kerr-gated microscope. The time-resolved emission exhibits a dependence on excitation fluence, with the onset of the emission varying on the picosecond time scale with increasing laser power. By fitting the emission to a model for amplified spontaneous emission (ASE), we are able to extract the nonradiative carrier recombination lifetime and nongeminate recombination constant. The extracted nongeminate recombination constant suggests that our measurement technique allows the access to the nondiffusion limited recombination regime in nanowires with low carrier mobility.
Correlation of structural and magnetic properties of Ni-doped ZnO nanocrystals

In order to gain insight into the magnetic behaviour of Ni-doped ZnO nanocrystals (NCs) the local structure was rigorously studied by extended x-ray absorption fine structure (EXAFS) along with the magnetic measurements. At low doping level of Ni, local structure remains identical to ZnO NCs with subtle increase in the bond length. EXAFS and the optical absorption measurements indicate valence of Ni to be +2. Undoped as well as Ni-doped ZnO NCs with very low Ni concentration are weakly ferromagnetic. Further increase in doping level yields paramagnetic NCs. The present studies clearly prove that ferromagnetic ordering in NCs is primarily a manifestation of point defects and incorporation of transition metal impurities plays a secondary role.
A Multiobjective Optimization for Clearance in Walmart Brick-and-Mortar Stores

We developed a novel multiobjective markdown system and deployed it across many merchandising units at Walmart. The objectives of this system are to (1) clear the stores’ excess inventory by a specified date, (2) improve revenue by minimizing the discounts needed to clear shelves, and (3) reduce the substantial cost to relabel merchandise in the stores. The underlying mathematical approach uses techniques such as deep reinforcement learning, simulation, and optimization to determine the optimal (marked-down) price. Starting in 2019, after six months of extensive testing, we implemented the new approach across all Walmart stores in the United States. The result was a high-performance model with a price-adjustment policy tailored to each store. Walmart increased its sell-through rate (i.e., the number of units sold during the markdown period divided by its inventory at the beginning of the markdown) by 21% and reduced its costs by 7%. Benefits that Walmart accrues include demographics-based store personalization, reductions in operating costs with limited numbers of price adjustments, and a dynamic time window for markdowns.
A Label-Free Deoxyribozymes Resonance Rayleigh Scattering Assay for Trace Lead(II) Based on Nanogold Catalysis of Chloroauric Acid-Vitamin C Particle Reaction

In pH 7.2 Tris-HCl buffer solution, the substrate strand DNA (SDNA) was hybridized to the enzyme strand DNA (EDNA) forming a double strand DNA (dsDNA). The SDNA in dsDNA could be cleaved by lead(II) to release a cleavaged single-stranded (ssDNA) that prevented the gold nanoparticles (AuNPs) from forming a stable AuNPs-ssDNA conjugate. The unconjugated AuNPs were aggregated to form AuNP aggregation (AuNPsA) that appeared as a resonance Rayleigh scattering (RS) peak at 532 nm. When the lead(II) concentration increased, the AuNPs-ssDNA increased, the AuNPsA decreased, the color changed from blue to red, and the RS intensity at 532 nm decreased. The decreased RS intensity ΔI 532 nm was linear to the lead(II) concentration in the range of 0.67–60 nmol/L, with a detection limit of 0.3 nmol/L. The AuNPs-ssDNA exhibited a strong catalytic effect on the reaction between chloroauric acid and vitamin C (VC) that can be detected by an RS method at 620 nm. When the lead(II) concentration increased, the intensity at 620 nm increased, and the increased intensity ΔI 620 nm was linear to the lead(II) concentration in the range of 1.33–120 pmol/L, with a detection limit of 0.5 pmol/L. The proposed method was applied to detect lead(II) in water samples, with satisfactory results.
Broad Spectrum Microbicidal Activity of Photocatalysis by TiO2

Photocatalytically active titanium dioxide (TiO2) is widely used as a self-cleaning and self-disinfecting material in many applications to keep environments biologically clean. Several studies on the inactivation of bacteria and viruses by photocatalytic reactions have also been reported; however, only few studies evaluated the spectrum of the microbicidal activity with photocatalysis for various species. There is a need to confirm the expected effectiveness of disinfection by photocatalysis against multidrug-resistant bacteria and viruses. In this study, microbicidal activity of photocatalysis was evaluated by comparing the inactivation of various species of bacteria and viruses when their suspensions were dropped on the surface of TiO2-coated glass. Gram-positive bacteria, e.g., methicillin-resistant Staphylococcus aureus, vancomycin-resistant Enterococcus faecalis, and penicillin-resistant Streptococcus pneumoniae, were easily inactivated by photocatalysis, whereas some gram-negative bacteria, e.g., Escherichia coli and multidrug-resistant Pseudomonas aeruginosa, were gradually inactivated by photocatalysis. Influenza virus, an enveloped virus, was significantly inactivated by photocatalysis compared with feline calicivirus, a non-enveloped virus. The effectiveness of microbicidal activity by photocatalysis may depend on the surface structure. However, they are effectively inactivated by photocatalysis on the surface of TiO2-coated glass. Our data emphasize that effective cleaning and disinfection by photocatalysis in nosocomial settings prevents pathogen transmission.
Conductance of symmetrical, unsymmetrical and mixed electrolytes. Part 1.—Relaxation terms

In this series of papers, the derivation of a conductance equation based on a new model for ions in solution is described. The model used is similar to that of Gurney. The equation describes transport in solutions containing any number of ionic species, of any valency type, and hence is suitable for use with symmetrical, unsymmetrical or mixed electrolytes. In particular, analysis of data for associated unsymmetrical salts is now made possible.In the first paper of this series, the model used and the derivation of relaxation field terms are described. For the purpose of comparison an equation based on the “primitive model” for ions is solution is also obtained.
Implications of contact mechanics models for mechanical properties measurements using scanning force microscopy

Considerable effort is aimed at using the scanning force microscope (SFM) to measure the mechanical properties of surfaces with nanometer-scale resolution. The properties of interest include the Young and shear moduli, shear strength, and work of adhesion. The most widely used approach is to extract these properties from the SFM data by simply scaling the results of the macroscopic continuum mechanics theory of contact to the dimensions and forces of a SFM contact. This article provides a contemporary overview of contact mechanics from the perspective of SFM. The discussion is limited to nonsliding contacts between linear elastic materials. One of its main goals is to emphasize the assumptions underlying and restricting the application of the most commonly used models and their implications for SFM measurements.
Effects of prelayers on minority‐carrier lifetime in GaAs/AlGaAs double heterostructures grown by molecular beam epitaxy

From room‐temperature measurements of the photoluminescence decay time, values for the sum of the interface recombination velocities in a series of GaAs/AlGaAs double heterostructures have been obtained. The effects of various combinations of prelayers of GaAs and AlGaAs have been investigated and we show that it is possible to reduce the sum of the interface recombination velocities to as low as 60 cm/s.
Utilization by tomatoes of iron mediated by a siderophore produced by Rhizopus arrhizus

Abstract Rhizonus arrhizus was found to produce a novel siderophore named raphorin (Ra) when grown under Fe deficiency. Partially purified Fe‐Ra was found to alleviate Fe deficiency when applied to tomato plants grown in nutrient solutions buffered by either CaCO3 (pH 7.3) or HEPES (pH 7). Iron (55Fe) uptake rate by plants mediated by Ra, and translocation rate to the shoot, was almost as high as from 55FeEDDHA. It has been concluded the Fe‐Ra is a most efficient Fe source for plants when compared to other microbial sidero‐phores.
Premadoma

DNS is one of the most essential components of the Internet, mapping domain names to the IP addresses behind almost every online service. Domain names are therefore also a fundamental tool for attackers to quickly locate and relocate their malicious activities on the Internet. In this article, we design and evaluate Premadoma, a solution for DNS registries to predict malicious intent well before a domain name becomes operational. In contrast to blacklists, which only offer protection after some harm has already been done, this system can prevent domain names from being used before they can pose any threats. We advance the state of the art by leveraging recent insights into the ecosystem of malicious domain registrations, focusing explicitly on facilitators employed for bulk registration and similarity patterns in registrant information. We thoroughly evaluate the proposed prediction model’s performance and adaptability on an 11-month testing set and address complex and domain-specific dataset challenges. Moreover, we have successfully deployed Premadoma in the operational environment of the . eu ccTLD registry, resulting in a decline of malicious registrations. Finally, we have identified and quantified three possible evasion patterns and have observed changes in the malicious registration ecosystem since Premadoma has been operationalized.
UDC 544

Quantum chemical calculations of the IR spectra of the thione and thiol forms of N, N'-dimethylthiourea and silica surface fragment with composition (HO)3SiCH2NHC(S)NHCH3 (density functional theory method, B3LYP/6-31G (d, p)) make it possible to fix indicator absorption bands of the tautomers. The presence of absorption bands at 1586 cm (or 1607 cm in the case of surface fragment) reveals the thione form whereas appearance of the intensive absorption bands at 1714 (1707) cm indicates the occurrence of the thiol form. The results of quantum chemical calculations on the total energy of the transition complex in vacuum at T = 298 K and on the activation energy values of thione-thiol tautomeric transition between different conformations of the cluster models have shown a decrease in the activation barrier due to the grafting of thiourea groups on silica surface. The configurations of the transition complexes were also determined.