Search Results (562)

To investigate the structural characteristics of Ir_n clusters (n = 9–30) and their interaction with NH₃, the CALYPSO structure-prediction method was employed to identify the lowest-energy configurations. The Lennard–Jones potential was then used to compute the binding energy and average binding energy, thereby evaluating size-dependent stability. The results show that Ir_n clusters evolve from relatively open motifs to compact three-dimensional frameworks as n increases. Meanwhile, the average binding energy increases overall and exhibits several locally stable size regions, indicating a pronounced size effect. Based on slab and cluster models, NH₃ adsorption was further examined on the Ir₁₃ cluster as a representative system due to its high structural stability as a “magic-number” cluster. The calculated adsorption energies demonstrate that the Ir₁₃ cluster exhibits substantially stronger adsorption than the bulk Ir surface, with low-coordinated Ir atoms playing a key role in strengthening the interaction and enhancing adsorption activity. Adsorption-configuration analysis indicates that NH₃ preferentially binds to active surface sites via the N lone pair. These findings clarify the relationship between structural stability and adsorption performance of Ir clusters and provide theoretical support for Ir-based materials in NH₃ catalytic conversion and high-sensitivity gas detection, and offer insights relevant to improving NH₃ monitoring in underground coal mine environments. Full article

This exploratory study examines how journalists in/coordinating investigations use a chatbot designed to reduce power asymmetries during remote work. Twelve freelancers across Africa, Europe, and India tested Obruche, a chatbot advisor covering risk mitigation, pay equality, tension de-escalation, and intellectual property protection. Drawing on the Unified Theory of Acceptance and Use of Technology, semi-structured interviews were coded for Performance Expectancy, Effort Expectancy, Facilitating Conditions, and Social Influence. Results show journalists gravitate towards chatbots that are cognisant of their location-specific challenges and able to provide information that facilitates access to media outlets or peers for future collaborations. Next-best-action responses that expanded user queries or offered role-play scenarios also left journalists feeling supported, less lonely, and not judged. However, the chatbot’s female persona, scepticism of artificial intelligence, and chatbot novelty may reduce user acceptance. Obruche’s potential areas of intervention are linked to eight types of organisational power. The chatbot mainly assisted journalists to confront or rebalance Control of Knowledge and Information, and Control of Scarce Resources, aiding users’ Ability to Cope with Uncertainty. This research contributes to recent qualitative studies on journalists’ well-being by demonstrating how chatbots can mitigate power imbalances between dispersed teams of journalists. The benefits and concerns presented may inform future designs of similar team-mediation chatbots. Full article

Cryptocurrency trading platforms operate in highly volatile, technology-intensive, and risk-sensitive environments, yet empirical evaluations of their performance from an information systems perspective remain limited. Prior studies applying the DeLone and McLean Information Systems Success Model (ISSM) have largely focused on traditional e-commerce and e-learning contexts, leaving its applicability to cryptocurrency exchanges underexplored. This study addresses this gap by examining how system quality, information quality, and service quality influence system use, user satisfaction, and net benefits in cryptocurrency trading platforms. This study employs a quantitative research design using survey data collected from 389 active Binance users in Indonesia through purposive sampling. The proposed ISSM-based research model was analyzed using Partial Least Squares Structural Equation Modeling (PLS-SEM) and Multi Group Analysis (MGA) to assess the relationships among system quality, information quality, service quality, system use, user satisfaction, and perceived net benefits. The findings indicate that four of the nine hypothesized relationships are statistically supported. System quality emerges as the most influential determinant of both system use and user satisfaction, highlighting the importance of platform reliability, performance, and usability. Information quality also demonstrates a significant effect, whereas service quality exhibits a limited direct influence on user outcomes. Overall, system use and performance-related factors play a more critical role in driving perceived net benefits than service-related attributes. This study extends the DeLone and McLean ISSM to the context of cryptocurrency trading platforms and demonstrates its relevance in high-risk, blockchain-based financial environments. The results offer theoretical insights by refining the relative importance of ISSM constructs in fintech settings and provide practical guidance for developers and platform architects to prioritize system robustness, efficiency, and usability to enhance user satisfaction and engagement. Full article

This study provides an early evaluation of the effectiveness of the Core Tax Administration System, a digital taxation platform introduced to integrate all tax administration processes in Indonesia into a single system. To conduct this evaluation, the study integrates two of the most established frameworks in the information systems literature, namely the DeLone and McLean Information Systems Success Model and the Technology Acceptance Model. Tax professionals are involved in the evaluation process because they are the primary users of the system and possess advanced knowledge of taxation. Structural equation modeling is employed as the analytical technique. The results indicate that system usage generates individual-level benefits by reducing perceived compliance costs, which in turn translate into organizational-level outcomes in the form of increased tax compliance intentions. However, the non-linear effect analysis reveals that this relationship is not entirely linear but follows an inverted U-shaped pattern. This finding suggests that over time, highly routine system usage may reduce professional vigilance by fostering excessive reliance on automated features and superficial processing. Such dependence can weaken perceived efficiency gains and diminish intrinsic motivation for careful and accurate reporting, highlighting the importance of balancing efficiency with system design features that support professional judgment and vigilance. Full article

Background/Objectives: Loneliness is highly prevalent in Japan and has become a major public health concern. Although primary health care professionals are often the first to encounter lonely patients, loneliness is subjective and difficult to detect in routine clinical practice. This study aims to examine how family physicians and nurses assess patient loneliness, and whether their approaches differ. Methods: This mixed-methods study comprised two surveys administered in Japanese family medicine clinics. Survey 1 (August 2020) was a cross-sectional questionnaire involving patients aged ≥ 50 years (n = 470), six family physicians, and seven nurses, of whom one responded on behalf of the group. Patient loneliness was measured using the UCLA (University of California, Los Angeles) Loneliness Scale (Version 3) and served as the reference standard. Physicians and nurses independently assessed patient loneliness based on medical records. Sensitivity, specificity, and predictive values were calculated. Survey 2 (August–September 2023) used an open-ended questionnaire completed by the same physicians and nurses, with responses analyzed using quantitative text mining to explore assessment perspectives. Results: Based on the UCLA scale, 38% of patients were classified as lonely. Compared to each other, family physicians demonstrated a higher sensitivity (45.3%) but lower specificity (67.4%), whereas nurses showed a lower sensitivity (21.8%) but higher specificity (84.5%). Text mining revealed that family physicians emphasized relational quality and psychological context, sometimes identifying loneliness even when there is no apparent lack of social connections. In contrast, nurses tended to define loneliness in terms of clearly observable social circumstances and emphasized patients’ subjective acknowledgment. Conclusions: Family physicians and nurses employ distinct yet complementary approaches to identifying loneliness in primary health care. Collaborative, role-based strategies may enhance the accurate detection of loneliness and support more effective patient care. Full article

Molybdenum tellurite compounds have attracted increasing interest as promising nonlinear optical (NLO) materials, yet their microscopic second-harmonic generation (SHG) mechanisms remain unclear. In this work, the electronic structures and SHG responses of ATeMoO₆ (ATM, A = Mg, Cd, Zn) are systematically investigated using first-principles calculations combined with atom response theory. The results show that the SHG responses are mainly governed by the occupied nonbonding O 2p states and the unoccupied Mo 4d and Te 5p states. Our atom response theory analysis reveals that a strong synergistic effect between stereochemically active lone pairs (SCALPs) on Te atoms and nonbonding O 2p states critically enhances the SHG response in ZnTM and MgTM. In contrast, the relative weaker Te SCALPs in CdTM fail to provide a comparable contribution, leading to its lower SHG performance. The structure group analysis reveals that MoO₄ units dominate the SHG response, while TeO₄ units provide secondary contributions. Moreover, group dipole moments are found to be insufficient to explain the SHG behavior. These findings provide microscopic insights into SHG origins and offer guidance for NLO material design. Full article

The rapid diffusion of “(GenAI)” Generative Artificial Intelligence systems has reshaped everyday activities, yet their adoption remains uneven and cognitively demanding for many users. Existing research has largely relied on conventional technology acceptance models, providing limited insight into cognitive burden and GenAI-specific system characteristics. To address this gap, this study develops an integrated framework combining the Technology Acceptance Model, Cognitive Load Theory, and the DeLone and McLean Information Systems Success Model to explain GenAI adoption among ordinary users. Survey data from 1001 active GenAI users were analyzed using partial least squares structural equation modeling (PLS-SEM). The results indicate that all core technology acceptance relationships are statistically significant (p < 0.001), while mental load negatively affects perceived usefulness and user attitudes. Moreover, GenAI system attributes—output quality, transparency, friction reduction, and system integration—significantly moderate key adoption pathways and strengthen the translation of behavioral intention into actual use. Predictive assessment indicates that the proposed model outperforms the baseline technology acceptance model, with stronger explanatory power and superior out-of-sample predictive performance (Q²predict > 0.35). The findings offer actionable insights for designing cognitively efficient, trustworthy, and sustainable GenAI systems. Full article

Bismuth-based semiconductors have emerged as a promising class of visible-light-responsive photo(electro)catalysts for environmental remediation owing to their tunable electronic structures, moderate band gaps, and relatively low toxicity. The stereochemically active Bi³⁺ 6s² lone pair and strong Bi–O orbital hybridization tailor valence-band states, enabling enhanced utilization of the solar spectrum and favorable charge-carrier dynamics. In addition, layered, perovskite-like, and aurivillius-type crystal frameworks generate internal electric fields that are advantageous for photoelectrochemical (PEC) operation. This review critically examines advances from 2015 to 2025 in the design, synthesis, modification, and environmental applications of bismuth-based photo(electro)catalysts, with particular emphasis on PEC systems for pollutant degradation. Major material families, including bismuth oxides, oxyhalides, oxychalcogenides, chalcogenides, perovskite-like oxides, and complex metal oxides, are discussed in relation to their structure–property–performance relationships. Key synthesis strategies, such as solid-state, sol–gel, hydro/solvothermal, microwave-assisted, spray pyrolysis, and electrodeposition methods, are compared with respect to morphology control, defect chemistry, and electrode integration. Performance-enhancing approaches, including elemental doping, oxygen-vacancy engineering, and the rational design of type-II, p–n, Z-scheme, and S-scheme heterojunctions, are critically assessed. Practical considerations related to stability, scalability, and techno-economic constraints are highlighted. Finally, current challenges and future directions toward durable and application-ready bismuth-based PEC technologies are outlined. Full article

Background: Lone atrial fibrillation (AF) is characterized by the absence of discernible risk factors, yet its long-term prognostic implications remain unclear. We evaluated genetic predisposition to lone AF and conducted a Mendelian randomization (MR) study to assess its causal effect on cardiovascular outcomes. Methods: A genome-wide association study (GWAS) for lone AF, along with common AF was conducted using UK Biobank data. Lone AF was defined as AF occurring without clinical risk factors. Summary-level data for cardiovascular phenotypes were obtained from publicly available GWAS datasets and the causal effects were estimated using MR. Results: We identified 36 single-nucleotide polymorphisms associated with lone AF, including two novel loci. In MR analyses, lone AF was significantly associated with an increased risk of stroke (odds ratio [OR] 2.62, 95% confidence interval [CI] 2.14–3.22) and heart failure (HF) (OR 2.55, 95% CI 2.14–3.04). The associations with coronary artery disease (CAD) (OR 0.90, 95% CI 0.73–1.10) and cardiac death (OR 1.32, 95% CI 0.99–1.77) were not significant. MR analyses of common AF also demonstrated significant associations with stroke (OR 1.86, 95% CI 1.69–2.04) and HF (OR 1.71, 95% CI 1.59–1.84), though the effect sizes were smaller compared to those of lone AF. Conclusions: Genetic predisposition to lone AF is associated with more than a twofold increase in the risk of stroke and HF. However, no clear association was observed between lone AF and CAD or cardiac death. Full article

Peri-substituted bis(tertiary) phosphine-arsine Acenap(PiPr₂)(As(SPh)Ph) (4, Acenap = acenaphthene-5,6-diyl) was synthesized by the reaction of the chloroarsine (PiPr₂)(AsPhCl) with PhSLi. The X-ray crystal structure of this compound reveals an intramolecular P∙∙∙As–Cl pnictogen bond, with the phosphorus lone pair donating into the As–S σ* orbital. Full article

In light of the rapid adoption of text-to-image (T2I) tools in higher education, this study develops a stimulus–organism–response (S-O-R) model to explain the sustainable and responsible use intentions of text-to-image generative AI tools in higher education. Focusing on both university students and faculty, the model conceptualizes perceptions of ease of use, information quality, and ethical awareness as external stimuli; technology- and ethics-related anxiety as internal emotional states; and algorithmic trust, perceived risk, and sustainable use intention as behavioral evaluations and responses. Grounded in the Stimulus–Organism–Response (S–O–R) framework, we integrate the Technology Acceptance Model (TAM), Technology Threat Avoidance Theory (TTAT), and the DeLone–McLean (D&M) model to propose a layered mechanism, with personal innovativeness serving as a moderator. Utilizing 807 valid survey responses, we employed structural equation modeling and fuzzy-set qualitative comparative analysis. The results reveal that (1) the overall chain is supported: perceived ease of use, information quality, and ethical awareness primarily influence sustainable use intention indirectly through anxiety, trust, and risk; (2) although higher usability and quality do not alleviate anxiety, they coexist within a complex pattern of trust amid anxiety; and (3) high levels of personal innovativeness diminish the linear effects of trust and risk on intention. Configurational evidence further indicates multiple pathways leading to high sustainable intention, whereas low intention is typically characterized by uniformly low perceptions, emotions, evaluations, and innovativeness. By framing sustainable adoption through a coupled trust–risk–anxiety lens, this study extends the understanding of generative AI use in education and offers actionable implications for promoting responsible and sustainable practices in universities. Full article

Heteroatom functionalization of graphene is an effective strategy for designing more sustainable lithium-ion battery electrodes, as it can tune both interfacial adhesion and the electronic features of the carbon lattice. In this work, we investigated the interfacial compatibility between three graphene sheets—pristine graphene, graphene doped with one nitrogen atom (Graphene–N), and graphene doped with one sulfur atom (Graphene–S)—and three lignocellulosic binders (carboxymethylcellulose (CMC); coniferyl alcohol (LcnA); and sinapyl alcohol (LsiA)) using density functional theory (DFT). Geometries were optimized using CAM-B3LYP and M06-2X in combination with the LANL2DZ basis set, while ωB97X-D/LANL2DZ was employed for dispersion-consistent single-point refinements. The computed adsorption energies indicate that all binder–surface combinations are thermodynamically favorable within the present finite-model framework (ΔE_int ≈ −22.6 to −31.1 kcal·mol⁻¹), with LSiA consistently showing the strongest stabilization across surfaces. Nitrogen doping produces a modest but systematic strengthening of adsorption relative to pristine graphene for all binders and is accompanied by electronic signatures consistent with localized donor/basic sites while preserving the delocalized π framework. In contrast, sulfur doping yields a more binder-dependent response: it maintains strong stabilization for LSiA but weakens LCnA relative to pristine/N-doped sheets, consistent with an S-induced local distortion/polarizability pattern that can alter optimal π–π registry depending on the adsorption geometry. A combined interpretation of adsorption energies, electronic descriptors (including ΔE_gap as a model-dependent HOMO–LUMO separation), and topological analyses (AIM, ELF, LOL, and MEP) supports that Graphene–N provides the best overall balance between electronic continuity and chemically active interfacial sites, whereas Graphene–S can enhance localized anchoring but introduces more heterogeneous, lone-pair–dominated domains that may partially perturb electronic connectivity. Full article

Substance use, a significant public health concern, may be associated with worsening social connections and feelings of loneliness among adult populations. This study examined the associations between substance use (i.e., binge alcohol, e-cigarette, and traditional cigarette use) and loneliness among adults aged ≥50 years residing in the US. We conducted a secondary analysis of cross-sectional data from the 2023 Behavioral Risk Factor Surveillance System Social Determinant of Health Equity module. The sample included 138,614 adults aged ≥50 years, representing approximately 55.4 million individuals in this age group. Substance use was the key independent variable and categorized into two groups: no substance use and substance use—participants who reported current use of ≥1 of three substances (i.e., binge alcohol, e-cigarette, and traditional cigarette use). Overall, 19.0% of participants reported using ≥1 substance use, 21.0% reported feeling lonely sometimes, and 5.1% feeling lonely always/usually. Participants who reported using ≥1 substance had a 17.0% higher relative risk of feeling lonely always/usually (compared to feeling never/rarely lonely) than adults who did not report substance use, after adjusting for all covariates (RRR 1.17; 95% CI 1.10–1.35; p = 0.029). These findings underscore the strong link between substance use and loneliness among midlife and older adults. Full article

Both s-tetrazine and picric acid are widely known compounds in the realm of high-energy materials. We had previously taken an interest—mostly supramolecular, i.e., directed at the elucidation of lone pair–π interactions—in the crystal packing of phases containing s-tetrazine-based cations and picrate anions. Herein we report two novel compounds of this family: H₂L4(picr)₂ and (H₂L5)₂(picr)₄; the former is a polymorph of a previously reported compound of a homologous host series (3,6-bis(4-morpholinobutyl)-1,2,4,5-tetrazine), the latter a salt of the commercially available 3,6-di(pyridin-4-yl)-1,2,4,5-tetrazine. The new phases were investigated via XRD: main interactions, crystal packing, and potential slip planes are discussed. Thermal analysis (DSC/TGA) was conducted for L5 and (H₂L5)₂(picr)₄. Enthalpies of formation (thermochemical cycles/DFT) and in silico explosion parameters (EXPLO5) are reported for all compounds. Overall, the data herein reported improve the understanding of the correlation among supramolecular/packing details and the resulting explosive properties. Full article

The repellent activities (Periplaneta americana) of lone and binary mixtures of terpenoids—geranial, trans-anethole, and trans-cinnamaldehyde—against adult American cockroaches were evaluated in this study. The respective efficacies of these mixtures were compared with that of 12% (w/w) DEET. Safety bioassays for all formulations on non-target species, namely, earthworms (Eudrilus eugeniae) and guppy fish (Poecilia reticulata), were conducted to identify natural compounds with repellent efficacy equal to or surpassing that of DEET while ensuring ecological safety for non-target organisms such as fish and earthworms. All mixtures (RC₅₀ of 0.3 to 1.6 µL/cm³) were more effective than all lone terpenoids (RC₅₀ of 6.2 to 9.1 µL/cm³) and DEET (RC₅₀ of 3.0 µL/cm³), demonstrating strong synergy, with an increased repellent value (IV) of 79 to 96%. The strongest repellency, 98.0% at 72 h and an RC₅₀ of 0.3 µL/cm³, was achieved using geranial + trans-cinnamaldehyde (1:1). This mixture was 5.9 to 10 times more effective as a repellent than DEET. The toxicity of every lone terpenoid and terpenoid mixture to non-target species was low; hence, these mixtures can be considered safe, whereas DEET was highly toxic to non-target species (100% mortality). The terpenoid mixture geranial + trans-cinnamaldehyde showed strong repellency against P. americana. Full article