Structure Theory Research Articles

Justification Models of Organizational and Technical Support of Measures to Create Information Protection System of Informatization Objects

The relevance of the article is due to the need to protect information at all stages of creating an information system in the absence of appropriate organizational and technical support. To justify this kind of provision, mathematical models are needed that take into account the conditions and the random nature of the implementation of heterogeneous information processing processes in time at each stage, threats to its security and protection from these threats. The article discusses approaches to the development of such models based on the apparatus of flow theory and the theory of composite Petri ‒Markov networks, the possibilities of which for modeling the processes under study have not been previously considered. The purpose of the article. To reveal the content of issues related to the justification of organizational and technical support for information protection at the stages of creating an information system, to show the need and ways to quantify threats to its security and protection from these threats. For this purpose, the methods of functional and structural analysis, probability theory and flow theory were applied. In the course of solving the scientific problem, the relevance of substantiating the organizational and technical support of information protection at the stages of creating information systems is shown, descriptive models of its processing processes are developed, time diagrams of threat scenarios are given in the absence of protection measures and in the conditions of using preventive organizational and technical measures, indicators and analytical ratios for their calculation are proposed. The scientific novelty of the article consists in the fact that for the first time it examines the issues of organizational and technical support for information protection at the stages of creating an information system, examines the theoretical aspects of quantifying threats to its security and protection from these threats based on flow theory and prospects for applying the theory of composite Petri-Markov networks. Significance (theoretical). The conditions for the implementation of the studied processes and the possibility of applying the theory of flows and the apparatus of composite Petri–Markov networks for their modeling are established. Significance (practical). The results obtained in the work can be used to justify the organizational and technical provision of information protection at the stages of creating information systems of various organizations (both state and non-state), for which the implementation of threats at these stages may lead to damage to their activities.

Application of Structuration Theory to the Phenomenon of International Migration

Application of Structuration Theory to the Phenomenon of International Migration

Comparing parameterized and self-consistent approaches to abinitio cavity quantum electrodynamics for electronic strong coupling.

Molecules under strong or ultra-strong light-matter coupling present an intriguing route to modify chemical structure, properties, and reactivity. A rigorous theoretical treatment of such systems requires handling matter and photon degrees of freedom on an equal quantum mechanical footing. In the regime of molecular electronic strong or ultra-strong coupling to one or a few molecules, it is desirable to treat the molecular electronic degrees of freedom using the tools of abinitio quantum chemistry, yielding an approach referred to as abinitio cavity quantum electrodynamics (ai-QED), where the photon degrees of freedom are treated at the level of cavity QED. We analyze two complementary approaches to ai-QED: (1) a parameterized ai-QED, a two-step approach where the matter degrees of freedom are computed using existing electronic structure theories, enabling the construction of rigorous ai-QED Hamiltonians in a basis of many-electron eigenstates, and (2) self-consistent ai-QED, a one-step approach where electronic structure methods are generalized to include coupling between electronic and photon degrees of freedom. Although these approaches are equivalent in their exact limits, we identify a disparity between the projection of the two-body dipole self-energy operator that appears in the parameterized approach and its exact counterpart in the self-consistent approach. We provide a theoretical argument that this disparity resolves only under the limit of a complete orbital basis and a complete many-electron basis for the projection. We present numerical results highlighting this disparity and its resolution in a particularly simple molecular system of helium hydride cation, where it is possible to approach these two complete basis limits simultaneously. In this same helium hydride system, we examine and compare the practical issue of the computational cost required to converge each approach toward the complete orbital and many-electron bases limit. Finally, we assess the aspect of photonic convergence for polar and charged species, finding comparable behavior between parameterized and self-consistent approaches.

Molecular quantum chemical data sets and databases for machine learning potentials

Abstract The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM) methods, which are often computationally intensive. Central to the success of ML models is the quality and comprehensiveness of the data sets on which they are trained. Quantum chemistry data sets and databases, comprising extensive information on molecular structures, energies, forces, and other properties derived from QM calculations, are crucial for developing robust and generalizable ML potentials.
In this review, we provide an overview of the current landscape of quantum chemical data sets and databases. We examine key characteristics and functionalities of prominent resources, including the types of information they store, the level of electronic structure theory employed, the diversity of chemical space covered, and the methodologies used for data creation. Additionally, an updatable resource is provided to track new data sets and databases at https://github.com/Arif-PhyChem/datasets_and_databases_4_MLPs. This resource also has the overview in a machine-readable database format with the Jupyter notebook example for analysis.
Looking forward, we discuss the challenges associated with the rapid growth of quantum chemical data sets and databases, emphasizing the need for updatable and accessible resources to ensure the long-term utility of them. We also address the importance of data format standardization and the ongoing efforts to align with the FAIR principles to enhance data interoperability and reusability. Drawing inspiration from established materials databases, we advocate for the development of user-friendly and sustainable platforms for these data sets and databases.

Two approaches to the semantic decomposition of change of state verbs, how they differ, and why it matters

In this paper, I contrast two broad decompositional approaches to verb semantics. One, especially associated with David Dowty, involves translating verbs using a set of precisely interpreted primitive predicates such as CAUSE and BECOME, in order to facilitate semantic generalizations such as patterns of entailment between sentences. Another, with multiple origins in both temporal semantics and theories of the syntax/semantics interface (including, notably, work by Pustejovsky and Piñón), involves developing a theory of the internal part structure of the eventualities that verbs and other expressions describe; I refer to this approach, following Pianesi and Varzi, as mereotopological. These two approaches to decomposition are not, strictly speaking, incompatible, and they have sometimes been combined; however, perhaps surprisingly, comparison of them has been unsystematic. I address this gap by describing more systematically how the approaches differ from each other, illustrating with differences in the insights they offer into specific aspects of the semantics of simple change of state verbs and unselected object resultatives. I especially aim to promote interest in the development of more sophisticated, cross-linguistically applicable theories of so-calledevent structure through appeal to a wider range of notions from mereotopology.

Reduplication; Noun Formation Pattern in Ternate Language a Morphophonemic Study

The Ternate language is one of the non-Austronesian languages which has several unique characteristics, including the form of prefixes and possessive verbs that can only be differentiated based on the context of speech and the absence of inflexion. It will produce or find a pattern of rules from the formation of nouns in the Ternate language. Data were analyzed morphophonemically using structural theory to find out the forms of nouns in Ternate and the process of their formation The main aim of this research is to find rules for noun formation, and patterns in the Ternate language. The method in this research is descriptive qualitative with observation and interview data collection techniques as well as literature study as data sources. Meanwhile, data analysis was carried out through the identification and classification stages as well as analysis of the formation process as nouns. In conclusion that nouns are formed from verb and adjective classes by repeating and adding phonemes; these nouns have the meanings of actor, tool, place/locative, possession, rather, and abstract.

Independent National Electoral Commission (INEC) and Election Postponements: Trends, Socio-Economic Effects and the Future of Nigeria’s Electoral Process

Election postponement has gradually crept into the political lexicon and is fast becoming a tradition in Nigeria’s electoral process that has sequentially marred the conduct of elections in the country as evident in 2011, 2015, 2019 and 2023 general elections among others. This has raised serious concerns as to the integrity of the electoral process and the preparedness of INEC to conduct free, fair and credible elections in the country. The essence of this paper was to assess the trends and socio-economic effects of election postponements and its impacts on Nigeria’s electoral process. The paper is historical and descriptive in nature and utilized relevant data obtained wholly from documentary sources which were analysed within the context of structural functional theory. From the analysis, it was gleaned that the electoral umpire has not learned from its previous sloppy preparations and mistakes, despite significant condemnation from Nigerians across political divides. Moreover, the paper established that security challenges, logistics inadequacies and court verdicts contributed to the postponement of elections, which resulted in severe socio-economic losses for the voting public, electoral commission, political parties, security agencies, election observers, and media outlets. Accordingly, the paper recommended, among others, that the government and other stakeholders in Nigeria’s electoral process should work to ensure that adequate pre-emptive measures are put in place in advance of future elections. Again, the Electoral Act 2022 should be amended to provide for electronic registration and voting, to accommodate Nigerians in diaspora.

Scaling up integrated care: Can community hospitals be an answer? A multiple-case study from the Emilia-Romagna region in Italy

Integrated care is considered to be essential in improving care for people with chronic conditions who need continuous care. In 2022, the Italian Government asked all regions to build or renovate a massive number of community care facilities, employing European Next Generation funds, to be spent by 2026. Under the theoretical lens of the Structural Contingency Theory, the paper aims at aims at describing the contextual and organizational factors underlying the interconnection between integrated care and community hospitals. The study employs a multiple-case study design, relying both on quantitative and qualitative data, conducted in a 6 months-period. It investigated seven community hospitals belonging to a single Local Health Authority in Emilia-Romagna region in Italy. The choice of the empirical context was driven by Emilia-Romagna's long- and well-established tradition of community-based care. Overall, our analysis shows that community hospitals offers opportunities of integrated care, including better integration between care sectors, between primary care and specialist staff, between healthcare structures and their local community. The study confirms the value of the Structural Contingency Theory and its key message: implementation is not a mechanical step of the policy cycle and requires important adjustments to the planning phase according to environment and organizational factors.

Source localization in signed networks based on dynamic message passing algorithm

Sign characteristics of social networks play a crucial role in the process of information dissemination, and structural balance theory is a significant property of signed networks. Despite some progress in source localization, the sign features of network structures are widely overlooked. Furthermore, the impact of structural balance on tracing remains unclear. In this paper, we explore a model of information propagation in signed networks and investigate source localization in the context of a given network state snapshot. We first propose a modified signed susceptibility-infection-recovery (S-SIR) propagation model, combining the positive/negative transmission rates based on structural balance theory, which is designed to better approximate the real-world social network structure. Next, a signed dynamic message passing algorithm (S-DMP) is proposed for source localization. Simulation experiments show that the S-DMP algorithm can fully utilize both the positive and negative attributes of the edges in the signed network and outperforms other methods in terms of source localization accuracy. These experiments prove that the proposed method can be used for source localization in the early stage of information transmission. Furthermore, we find that the accuracy of source localization is highest when there is a balance between the number of positive and negative edges.

Geometric properties of ternary fuzzy relations

Ternary fuzzy relations, and fuzzy betweenness relations in particular, are witnessing increasing attention in recent years. A key reason is that axiomatic properties of ternary fuzzy relations seem to be ideally suited to capture geometric characteristics of the abstract notion of betweenness. In this paper, we introduce several new properties of ternary fuzzy relations, including the Peano property, the Pasch property and the sand-glass property, that can be qualified as geometric properties. We investigate their interrelationships as well as their connections with various types of fuzzy betweenness relations. Additionally, in the context of our study of the Pasch property and the sand-glass property, we introduce the convexity property of ternary fuzzy relations by taking inspiration from the solid theoretical basis of the theory of fuzzy convex structures.

Application of the Significant Structure Theory for the Viscosity Modeling of Ionic Fluids

The present work introduces the application of a modified significant structure theory (SST) in order to obtain improved representations of the dynamic viscosity of several representative last-generation ionic fluids: pure ionic liquids (ILs) and deep eutectic solvents (DESs). The activated-state variables present in the resulting SST-based model were related to well-known thermodynamic potentials (residual internal energy, liquid and solid molar volumes) which in turn were estimated from two simple cubic equations of state of the van der Waals type: Soave-Redlich-Kwong or Peng-Robinson. The modifications introduced to the SST approach were successfully verified during the correlation and prediction of experimental dynamic viscosities of 3 families of imidazolium-based ILs ([CXmim][BF4], [CXmim][PF6] and [CXmim][Tf2N]), one pyridinium-based IL ([b3mpy][BF4]), one pyrrolidinium-based IL ([P14][Tf2N]), one ammonium-based IL ([N1114][Tf2N]) and four ILs having nonfluorinated anions ([dmim][MeSO4], [bmim][EtSO4], [bmim][Ac] and [b3mpy][dca]) over a temperature range varying from 273.15 to 438.15 K and at pressures from 1 to 3,000 bar. We also considered three archetypal choline chloride-based DESs for model validation: Reline, Ethaline and Glyceline within a temperature range varying from 293.15 to 373.15 K and at pressures from 1 to 1,000 bar.

External Integration and Halal Assurance System Integrity for Achieving the Performance: Based on The Structural Contingency Theory Approach

Based on the Structural Contingency Theory, which examines external and internal factors influencing business strategies within the extent of the Halal Food Supply Chain (HFSC), the role of the Halal Assurance System as a variable that can mediate the influence of supplier, customer integration and regulator integration on the Halal MSMEs’ performance. This study used 195 of samples Halal MSME proprietors in Malang Regency with a quantitative methodology, with data evaluated by SEM-PLS. The study’s findings prove that supplier and customer integration have an impact to the MSMEs’ performance. However, regulator integration only significantly impacts MSME performance. The Halal Assurance System owned by halal MSMEs can mediate the influence between supplier and customer integration on the performance of MSMEs. However, the Halal Assurance System owned by halal MSMEs does not significantly mediate the influence of the integration of regulators on the MSMEs’ performance. Effective supplier and customer integration management yields advantages that enhance performance via the Halal Assurance System

Coherence Relations and Niche Establishment in Applied Linguistics PhD Thesis Introductions

This study explores how PhD students of applied linguistics relate sentences to be coherent in the process of realizing a communicative move of the PhD thesis introduction genre called Move 2 or “establishing a niche” (Swales, 1990). The analyzed data includes 300 excerpts extracted from 300 thesis introductions, each consisting of sentences used by the thesis writer to establish their research niche. The “Create A Research Space” model (Swales, 1990) was used to identify sentences used to establish a niche, and rhetorical structure theory (Mann & Thompson, 1988) was used to analyze how these sentences are related to each other in this process. The study sought to identify the types of coherence relations utilized to realize Move 2 and the frequency with which they occur. The findings revealed that the use of coherence relations varied across the different rhetorical steps. In Step 1B (Indicating a gap), Elaboration was the most common, followed by Contrast and Concession. For Step 1C (Question-raising), Elaboration was again the most common, followed by the List relation. In Step 1D (Continuing a tradition), Contrast, Elaboration and Motivation were frequently used. These findings may have implications for teaching academic writing to PhD students and for the ways novice researchers use to situate their work within the existing literature.

Experimental Study on Quick‐Locking Reinforcement Model for Local Defects in Pipelines in the Rich Water Area

ABSTRACTThe management of local defects in municipal pipelines in water‐rich areas remains a significant challenge, particularly under high‐pressure conditions. This study investigates the performance of quick‐lock steel sleeves as a trenchless repair method through full‐scale experiments on five different pipeline diameters. The experiments focus on the failure modes and critical buckling pressure of the sleeves under external pressure. A novel design model based on structural reliability theory was developed and validated against experimental results. The results show a close match between the calculated and experimental buckling pressures, with a ratio ranging from 0.87 to 1.15. These findings provide valuable insights for the design and application of quick‐lock sleeves in high‐pressure municipal networks. This study contributes to improving the reliability and effectiveness of pipeline repair technologies, offering practical solutions for addressing pipeline leakage and instability in challenging environments.

Cumulative Effect of Debt and Tax on Firm Value: Optimal Capital Structure Theories in the Light of EMM

Cumulative Effect of Debt and Tax on Firm Value: Optimal Capital Structure Theories in the Light of EMM

Theories of constitutional interpretation in the United States of America

The article substantiates the judgment that in relation to that in relation to the theories of constitutional interpretation in the United States, paradigms constructed according to the type of binary opposition (originalism –the concept of natural law), are clearly insufficient. Therefore, private legal theories, which are theories of constitutional interpretation of the United States, should take into account the basic principles and institutions, doctrines of the branch of Constitutional Law of the United States: the concept of a “living constitution”, the theory of judicial precedent, procedural aspects of Constitutional Law, structuralist theories.

Convolutional network learning of self-consistent electron density via grid-projected atomic fingerprints

The self-consistent field (SCF) generation of the three-dimensional (3D) electron density distribution (ρ) represents a fundamental aspect of density functional theory (DFT) and related first-principles calculations, and how one can shorten or bypass the SCF loop represents a critical question in electronic structure theory from both practical and fundamental standpoints. Herein, a machine learning strategy, DeepSCF, is presented in which the map between the SCF ρ and the initial guess density (ρ0) constructed by the summation of neutral atomic densities is learned using 3D convolutional neural networks (CNNs). High accuracy and transferability of DeepSCF are achieved by first encoding ρ0 on a 3D grid and then expanding the input features to include atomic fingerprints beyond ρ0. The prediction of the residual density (δρ) rather than ρ itself is targeted, and given that δρ is indicative of chemical bonding information, a dataset of small-sized organic molecules featuring diverse bonding characters is adopted. The fidelity of DeepSCF is finally enhanced by subjecting the atomic geometries of the dataset to random rotations and strains. The effectiveness of DeepSCF is demonstrated using a complex carbon nanotube-based DNA sequencer model. This work evidences that the nearsightedness in electronic structure can be optimally represented via the spatial locality in CNNs, offering insight into the success of various machine learning-based atomistic materials simulations.

Structural inequality and the protectorate of discrimination law

This article asks whether discrimination law should be symmetrical: whether it should offer the same level of protection to dominant and dominated groups. It articulates a structural inequality theory of the moral foundations of discrimination law and defends it against prominent alternatives, such as the view that discrimination is wrong because it is irrational or disrespectful. The paper then argues that while direct discrimination is symmetrical, indirect discrimination is asymmetrical. It cannot be claimed by those – men, or white persons – who are not at the sharp end of structural inequality. Furthermore, even dominated groups cannot claim to be indirectly discriminated against by just any law that has a disparate impact on them. If the structural inequality view is correct, the protectorate of discrimination law is not as extensive as is commonly assumed.

Structural Functionalism in Rural Primary Education: An Inquiry into the Alleviation of Digital Dilemmas

This paper thoroughly examines the educational challenges faced by China's rural primary schools in the modern digital context and suggests solutions based on the structural functionalism theory. The allocation of educational resources in rural primary schools is blatantly unequal under the dual structures of urban and rural areas, and the use of digital teaching also creates the dual issues of system imbalance and incomplete function. This paper, which is based on the structural functionalism theory, explains the challenges that digital education in rural primary schools faces, including a lack of resources, a shortage of skilled teachers, and an imperfect top-level educational design. In light of these challenges, the paper proposes some solutions, including enhancing the creation of digital education resources, enhancing teachers' capacity for digital teaching, creating and refining the digital management system for rural primary education, and fostering shared values to support the social identity of rural primary education digitization. In order to improve rural primary education in China, close the educational resource gap between urban and rural areas, advance educational equity, and raise the standard of rural primary education, this paper offers a theoretical and practical perspective on the digital transformation of rural primary schools.

Ground and Excited Electronic Structure Analysis of FeH with Correlated Wave Function Theory and Density Functional Approximations.

FeH is one of the most challenging diatomic molecules to study under electronic structure theory. Here, we have successfully studied 22 electronic states of FeH using ab initio multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), and coupled cluster singles, doubles, and perturbative triples [CCSD(T)] levels of theory. We report their potential energy curves (PECs), excitation energies, dissociation energies, equilibrium electronic configurations, and a series of spectroscopic constants with the use of augmented triple-ζ, quadruple-ζ, and quintuple-ζ quality correlation consistent basis sets. The scalar relativistic effects and active space and core electron correlation contribution on the properties of FeH are also explored. The use of a large CASSCF active space that includes 4s, 4p, 3d, and 4d orbitals of Fe and the 1s of H is critical for producing accurate full PECs with proper dissociations and predicting the exact order of the electronic states. Our findings are in harmony with the experimental results available in the literature and will serve as reference values for future studies of FeH. Furthermore, with the use of PECs, the total internal partition function sum (TIPS) of FeH was calculated across a range of temperatures. Finally, we exploited the single-reference nature of the a6Δ of FeH and its ionized product FeH+ (X5Δ) to evaluate the associated density functional theory (DFT) errors on their dissociation energies and spectroscopic parameters.