Search Results (1,019)

Due to the strong electronegativity of oxygen ions, the valence band maximum (VBM) that is derived from the O 2p orbital leads to strong localization, as well as further heavy hole mass and low hole mobility, which makes it extremely difficult to obtain high-conductivity p-type transparent conductive materials. Herein, we propose the strategy of multiple anions through the introduction of weaker electronegative nitrogen, in consideration of the delocalization on VBM, as well as the stability of octahedral anion cages. As such, first-principles calculations in the framework of density functional theory (DFT) are used for this work. Crystal structure prediction software USPEX (version 2023.0) was adopted to investigate the N-O appropriate ratio in CaTiO_3−xN_x (0 ≤ x ≤ 1) to balance the high transmission of light and highly favorable dispersion at the VBM. Furthermore, the p-type TCO performance of CaTiO_3-xN_x was evaluated based on the hole effective mass, hole mobility, and conductivity. The effectiveness of modulating p-type TCO through N-O multiple anions was also evaluated through defect formation energy and ionization energy. Ultimately, the construction of a CaTiO_3-xN_x/Si heterojunction and band alignment were considered for practical application. This approach attempts to boost the diversity of p-type perovskite-based TCOs and opens a new perspective for engineering and innovative material design for sustainable TCOs demand. Full article

Background: Compulsive Sexual Behavior Disorder is highly prevalent among men who have sex with men (MSM) and is associated with adverse health outcomes, yet validated assessment tools for this population are critically lacking. This research aimed to adapt the Hypersexual Behavior Inventory (HBI) among Portuguese MSM (N = 1116 across four studies). Method and Results: Following translation and adaptation (Study 1a/1b), Exploratory Factor Analysis suggested a two-factor structure of the instrument (Study 2). Moreover, Item Response Theory showed strong item discrimination and convergent/divergent validity. Confirmatory Factor Analysis (Study 3) favored a bifactor structure—one general hypersexuality factor plus two facets (Control/Consequences and Coping). Criterion validity was evident from positive associations with depression, anxiety, and stress. Finally, ROC analyses (Study 4) demonstrated excellent discrimination and established clinical cutoffs. Conclusions: Overall, the HBI emerges as a reliable, culturally attuned tool for early risk identification in MSM and for informing tailored psychosocial interventions in health settings. Full article

Background/Objectives: Diabetes mellitus is a serious global disease characterized by chronic hyperglycemia, resulting from defects in insulin secretion, insulin action, or both. It represents a major health concern affecting millions of people worldwide. This condition can lead to severe complications significantly affecting patients’ quality of life. Due to the limitations and side effects of current therapies, the search for safer and more effective antidiabetic agents, particularly from natural sources, has gained considerable attention. This study investigates the antidiabetic potential of seaweed-derived compounds through structure-based virtual screening targeting α-glucosidase. Methods: A library of compounds derived from the Seaweed Metabolite Database was subjected to a hierarchical molecular docking protocol against α-glucosidase. Extra Precision (XP) docking was employed to identify the top-ranked ligands based on their binding affinities. Drug-likeness was assessed according to Lipinski’s Rule of Five, followed by pharmacokinetic and toxicity predictions to evaluate ADMET properties. Density Functional Theory (DFT) calculations were performed to analyze the electronic properties and chemical reactivity of the selected compounds. Furthermore, molecular dynamics simulations were carried out to examine the stability and dynamic behavior of the ligand–enzyme complexes. Results: Following XP docking and ADMET prediction, four promising compounds were selected: Colensolide A, Rhodomelol, Callophycin A, and 7-(2,3-dibromo-4,5-dihydroxybenzyl)-3,7-dihydro-1H-purine-2,6-dione. Molecular dynamics simulations further confirmed the structural stability and strong binding interactions of these compounds within the α-glucosidase active site. Conclusions: This investigation demonstrated the important role of seaweed-derived compounds in inhibiting α-glucosidase activity. Further experimental validation is warranted to confirm their biological activity and therapeutic potential. Full article

This study enhances macroeconometric modelling by utilising an I(2) cointegration framework to analyse the dynamic link between tourism prices and inflation in Slovenia and the Eurozone. Using monthly data from 2000 to 2017, we estimate cointegrated VAR models that capture long-run equilibria, short-run adjustments, and persistent deviations inherent in I(2) processes. The results reveal strong spillover effects from Slovenian tourism and input prices to Eurozone inflation and hospitality prices in the short run, while Eurozone-wide shocks dominate the long-run dynamics. By explicitly accounting for nonstationarity, structural breaks, and seasonal patterns, the I(2) model provides a more reliable framework than traditional I(1)-based approaches, which are often prone to misspecification when higher-order integration and persistent deviations are ignored. The findings contribute to macroeconometric theory by demonstrating the value of I(2) cointegration in modelling complex price systems and offer policy insights into inflation management and competitiveness in tourism-dependent economies. Full article

This study presents the development of a smart packaging material utilizing garlic-derived nitrogen-doped carbon dots (CDs) integrated into a whey protein–starch (WP-S) emulsion. The research aimed to create a real-time, non-invasive biosensor capable of detecting microbial spoilage. The synthesized CDs demonstrated strong pH-sensitive photoluminescence, exhibiting distinct changes in CIE coordinates and fluorescence intensity in response to varying pH values. The WP-S-CDs emulsion was tested against E. coli, S. aureus, and C. albicans. The results showed that the composite film provided a clear colorimetric shift and fluorescence quenching, both of which are directly correlated with microbial metabolic activity. The physical and electronic properties of the composite were investigated to understand the sensing mechanism. Scanning electron microscopy (SEM) of the dried film revealed that the WP-S-CDs system formed a more porous structure with larger pore sizes (3.63–8.18 µm) compared to the control WP-S film (1.62–6.52 µm), which facilitated the rapid diffusion of microbial metabolites. Additionally, density functional theory (DFT) calculations demonstrated that the incorporation of CDs significantly enhanced the composite’s electronic properties by reducing its band gap and increasing its dipole moment, thereby heightening its reactivity and sensitivity to spoilage byproducts. In a practical application on apples, the WP-S-CDs coating produced a visible red spot, confirming its function as a dynamic sensor. The material also showed a dual-action antimicrobial effect, synergistically inhibiting C. albicans while exhibiting an antagonistic effect against bacteria. These findings validate the potential of the WP-S-CDs emulsion as a powerful, multi-faceted intelligent packaging system for food quality monitoring. Full article

Acacia melanoxylon R.Br. demonstrates strong biological nitrogen–fixation capacity and favourable economic returns, making it a promising candidate for the development of subtropical forestry in South Asia. It is a fast–growing leguminous tree species widely promoted for cultivation in China, and it is also one of the ideal tree species for improving soil fertility in forest lands. What are the synergistic mechanisms between A. melanoxylon-Eucalyptus stands and pure Eucalyptus spp.? Current theories regarding A. melanoxylon–Eucalyptus systems remain relatively fragmented due to the lack of effective silvicultural measures, resistance studies, and comprehensive ecological–economic benefit evaluations. The absence of an integrated analytical framework for holistic research on A. melanoxylon–Eucalyptus systems makes it difficult to summarise and comprehensively analyse their growth and development, thereby limiting the optimisation and widespread application of their models. This study employed CiteSpace bibliometric analysis and qualitative methods to explore ideal tree species combination patterns, elucidate their intrinsic eco–economic synergistic mechanisms, and reasonably reveal their collaborative potential. This study systematically reviewed silvicultural management, stress physiology, ecological security, and economic policy using the Chinese and English literature published from 2010 to 2025. The narrative synthesis results indicated that strip intercropping (7:3) is widely documented as an effective model for creating vertical niche complementarity, whereby canopy light and thermal utilisation by A. melanoxylon species improve subsoil nutrient cycling by enhancing stand structure. A conceptual full–cycle economic assessment framework was proposed to measure carbon sequestration and timber premiums. Correspondingly, this conversion of implicit ecological services into explicit market values acted as a critical tool for decision–making in assessing benefit. A three–dimensional “cultivation strategy–physiological ecology–value assessment” assessment framework was established. This framework demonstrated how to move from wanting to maximise the output of an individual component to maximising the value of the whole system. It theorised and provided guidance on resolving the complementary conflict between “ecology–economy” in the management of sustainable multifunctional plantations. Full article

Defect engineering in semiconductor heterojunctions offers a promising route for enhancing the selectivity of photocatalytic CO₂ conversion. In this work, a ZnS/gel-derived TiO₂ photocatalyst featuring sulfur vacancies introduced via hydrazine hydrate (N₂H₄) treatment is developed. XRD, HRTEM, and XPS analyses confirm the formation of a crystalline heterointerface and a defect-rich ZnS surface, enabling effective interfacial electronic modulation. The optimized ZnS/gel-derived TiO₂-0.48 composite achieves CH₄ and CO yields of 6.76 and 14.47 μmol·g⁻¹·h⁻¹, respectively, with a CH₄ selectivity of 31.8% and an electron selectivity of 65.1%, clearly outperforming pristine TiO₂ and the corresponding single-component catalysts under identical conditions. Photoluminescence quenching, enhanced photocurrent response, and reduced charge-transfer resistance indicate significantly improved interfacial charge separation. Mott–Schottky analysis combined with optical bandgap measurements reveals pronounced interfacial charge redistribution in the composite system. Considering the intrinsic band structure of ZnS and gel-derived TiO₂, a Z-scheme-compatible interfacial charge migration model is proposed, in which photogenerated electrons with strong reductive power are preferentially retained on ZnS, while holes with strong oxidative capability remain on gel-derived TiO₂. This charge migration pathway preserves high redox potentials, facilitating multi-electron CO₂ methanation and water oxidation. Density functional theory calculations further demonstrate that sulfur vacancies stabilize *COOH and *CO intermediates and reduce the energy barrier for *COOH formation from +0.51 eV to +0.21 eV, thereby promoting CO₂ activation and CH₄ formation. These results reveal that sulfur vacancies not only activate CO₂ molecules but also regulate interfacial charge migration behavior. This work provides a synergistic strategy combining defect engineering and interfacial electronic modulation to enhance selectivity and mechanistic understanding in CO₂-to-CH₄ photoconversion. Full article

Understanding how molecular structure governs the reactivity of organic amines with CO₂ is essential for the rational design of next-generation carbon-capture solvents. In this work, three representative series of amines, including linear aliphatic, cyclic aliphatic, and aromatic, were systematically conducted with substituents at different positions, and their reaction rate constants and equilibrium constants with CO₂ were calculated using transition state theory. A suite of electronic-structure and steric descriptors, including ALIE, Hirshfeld charge, Fukui functions, and ESP-derived parameters, was developed to quantify structure–reactivity relationships. Linear aliphatic amines were found to be most sensitive to steric hindrance, while cyclic and aromatic amines were predominantly governed by inductive and conjugation effects. Key descriptors such as N_ALIE and q(N) showed strong correlations with both kinetic and thermodynamic parameters, enabling quantitative interpretation of substituent effects. Notably, a positive linear correlation between ln(k) and ln(K) was observed across all amine classes, revealing an intrinsic coupling between reaction rate and equilibrium. These findings deepen the mechanistic understanding of CO₂–amine chemistry and provide a theoretical foundation for the targeted design and optimization of high-performance CO₂-capture solvents. Full article

As a critical parameter for describing oil–water two-phase flow behavior, relative permeability curves are widely applied in field development, dynamic forecasting, and reservoir numerical simulation. This study addresses the issue of relative permeability anisotropy, focusing on the seepage characteristics of two typical bedding structures in sandstone reservoirs—tabular cross-bedding and parallel bedding—through multi-directional displacement experiments. A novel anisotropic relative permeability testing apparatus was employed to conduct displacement experiments on cubic core samples, comparing the performance of the explicit Johnson–Bossler–Naumann (JBN) method, based on Buckley–Leverett theory, with the implicit Automatic History Matching (AHM) method, which demonstrated superior accuracy. The results indicate that displacement direction significantly influences seepage efficiency. For cross-bedded cores, displacement perpendicular to bedding (Z-direction) achieved the highest displacement efficiency (75.09%) and the lowest residual oil saturation (22%), primarily due to uniform fluid distribution and efficient pore utilization. In contrast, horizontal displacement exhibited lower efficiency and higher residual oil saturation due to preferential flow path effects. In parallel-bedded cores, vertical displacement improved efficiency by 18.06%, approaching ideal piston-like displacement. Microscale analysis using Nuclear Magnetic Resonance (NMR) and Computed Tomography (CT) scanning further revealed that vertical displacement effectively reduces capillary resistance and promotes uniform fluid distribution, thereby minimizing residual oil formation. This study underscores the strong interplay between displacement direction and bedding structure, validating AHM’s advantages in characterizing anisotropic reservoirs. By integrating experimental innovation with advanced computational techniques, this work provides critical theoretical insights and practical guidance for optimizing reservoir development strategies and enhancing the accuracy of numerical simulations in complex sandstone reservoirs. Full article

In recent years, China has made strong national commitments to waste reduction and circular economy, including the implementation of mandatory municipal solid waste separation policies and the rollout of zero-waste city initiatives. These efforts represent a strategic shift toward systemic environmental governance. However, the outbreak of the COVID-19 pandemic in early 2020—and the subsequent implementation of the country’s stringent zero-COVID policy—led to an abrupt disruption of these programs. Under this policy, strict lockdowns, quarantine of both confirmed and suspected cases, and city-wide containment became top priorities, sidelining environmental initiatives such as waste separation and sustainable waste infrastructure development. This study investigates how Chinese residents’ motivations for waste separation evolved across three key phases: pre-pandemic, during the zero-COVID enforcement period, and post-pandemic recovery. Grounded in the Theory of Planned Behavior and pro-environmental behavior theory, we developed an extended model incorporating pandemic-related social, psychological, and policy variables. Based on 526 valid questionnaire responses collected in late 2023 in Shanghai, we conducted structural equation modeling and repeated-measures analysis. Findings reveal a significant shift from externally driven compliance—reliant on governmental enforcement and service provision—to internally motivated behavior based on environmental values and personal efficacy. This transition was most evident after the pandemic, suggesting the potential for sustained pro-environmental habits despite weakened policy enforcement. Our findings underscore the importance of strengthening internal drivers in environmental governance, especially under conditions where policy continuity is vulnerable to systemic shocks such as public health emergencies. Full article

In this research, we investigate the interaction between the redox mediator ferrocene carboxylic acid (Fc-COOH) and glucose oxidase (GOD) in order to determine the thermodynamics parameters K_int, ΔG_int, ΔH_int, and ΔS_int using simple UV–visible experiments at different temperatures. Positive values of ΔH_int, ΔS_int, together with a negative value of ΔG_int indicate an entropy-driven hydrophobic interaction typical of spontaneous association processes. The homogeneous electron transfer rate constants between the oxidized organometallic mediator and the reduced enzyme (k_s), along with their activation parameters (ΔG_ET^≠, ΔH_ET^≠ and ΔS_ET^≠), were calculated using data obtained from foot of the wave analysis (FOWA) of cyclic voltammetry experiments performed at variable temperature. According to transition state theory, the obtained parameters indicate a low activation enthalpy that reflects minimal energetic requirements for electron transfer, while the large negative activation entropy suggests the formation of an ordered transition state. The positive activation free energy falls within the expected range for biological electron transfer processes. Variable temperature cyclic voltammetry experiments of ferrocene carboxylic acid (Fc-COOH) were also performed. The obtained ΔG°, ΔH°, and ΔS° parameters indicate strong stabilization of the redox pair, consistent with a small difference in solvation energy. Circular dichroism, UV–vis spectroscopy, and combined CD and UV–Vis Spectroelectrochemistry measurements performed during redox mediation demonstrate that no significant structural alterations occur in either the enzyme or the redox mediator before or during the electron transfer processes. Full article

This study developed and validated the Human–Computer Collaborative Classroom Second Language Learning Engagement Scale among 710 junior high school students studying in Mongolian. Initially, the scale’s conceptual framework was developed through a review of pertinent literature and interview, drawing on self-determination theory and socio-constructivist perspectives to define engagement in human–computer collaborative second language learning contexts. The study adopted a sequential mixed-methods design: in Phase 1, item analysis and exploratory factor analysis (EFA) were conducted using data from 437 students, resulting in a preliminary five-factor structure; in Phase 2, confirmatory factor analysis (CFA) was performed using data from the remaining 273 students to validate the factor structure. The final scale comprises five core dimensions: (1) higher-order thinking, (2) student–teacher interaction, (3) human–computer interaction, (4) active collaborative learning, and (5) learning enthusiasm. Structural equation modeling confirmed a robust five-factor model, with all fit indices indicating satisfactory model fit (e.g., CFI = 0.981, TLI = 0.977, RMSEA = 0.041). The scale demonstrates strong internal consistency (Cronbach’s α = 0.959) and construct validity. These findings highlight the reliability and efficacy of this psychometric tool for evaluating students’ engagement in second language learning within human–computer collaborative classroom environments, offering valuable insights for educators and researchers. Full article

During the global transition of energy structures toward renewable sources, offshore wind power has experienced rapid advancement, coinciding with increasingly complex wave environments. This study focuses on the wave conditions of an offshore wind farm project in Vietnam. A dual-nested numerical framework (WAVEWATCH III + SWAN) is established, integrated with 32-year (1988–2019) high-resolution WRF wind fields and fused bathymetry data (GEBCO + in situ measurements). This framework overcomes the limitations of short-term datasets (10–22 years) in prior studies and achieves 1′ × 1′ (≈1.8 km) intra-farm resolution—critical for capturing topographic modulation of waves. A systematic analysis of the regional wave climate characteristics is performed, encompassing wave roses, joint distributions of significant wave height and spectral peak period, wave–wind direction correlations, and significant wave height–wind speed relationships. Extreme value theory, specifically the Pearson Type-III distribution, is applied to estimate extreme wave heights and corresponding periods for return periods ranging from 1 to 100 years, yielding critical design wave parameters for wind turbine foundations and support structures. Key findings reveal that the wave climate is dominated by E–SE (90°–120°) monsoon-driven waves (60% of $H_s$ = 0.5–1.5 m), while extreme waves are uniquely concentrated at 120°—attributed to westward Pacific typhoon track alignment and long fetch. For the outmost site (A55, 7.18 m water depth), the 100-year return period significant wave height ($H_{s100}$ = 4.66 m, $T_{p100}$ = 13.05 s) is 38% higher than sheltered shallow-water sites (A28, $H_{s100}$ = 2.7 m), reflecting strong bathymetric control on wave energy. This study makes twofold contributions: (1) Methodologically, it validates a robust framework for long-term wave simulation in tropical monsoon–typhoon regions, combining 32-year high-resolution data with dual-nested models. (2) Scientifically, it reveals the directional dominance and spatial variability of waves in the Mekong estuary, advancing understanding of typhoon–wave–topography interactions. Practically, it provides standardized design parameters (compliant with DNV-OS-J101/IEC 61400-3) for offshore wind projects in Southeast Asia. Full article

Understanding the influence of solvent environments on the excited-state charge transfer process remains a fundamental question in molecular photophysics and photochemistry. While twisted intramolecular charge transfer (TICT) is crucial in determining fluorescence efficiency and photostability, the combined effects of solvent polarity and hydrogen bonding interactions are still elusive. Here, we employ steady-state and femtosecond transient absorption (fs-TA) spectroscopy with density functional theory (DFT) calculations to investigate the excited-state dynamics of 7-(diethylamino)coumarin-3-carboxylic acid (7-DCCA) in different solvents. Our findings reveal that in highly polar solvents with strong hydrogen-donating and hydrogen-accepting capabilities, 7-DCCA undergoes significant TICT formation, resulting in fluorescence quenching. Conversely, in environments with low polarity or weak hydrogen-bonding interactions, this transformation is largely suppressed. Quantitative correlation analysis utilizing the Kamlet–Taft and Catalán four-parameter models further elucidates the synergistic role of solvent polarity and specific hydrogen-bonding parameters in modulating the steady-state spectral behavior of 7-DCCA. This study provides microscopic insights into solvent–charge transfer interactions and establishes a general framework for enhancing the luminescence efficiency and structural robustness of organic optoelectronic materials through strategic solvent engineering. Full article

Intermetallic alloys based on A15-type compounds, including cubic Ti₃Sb, attract increasing interest due to their tunable electronic properties and potential for surface-related functional applications. Here, the interaction of nitrogen with Ti₃Sb is systematically investigated using spin-polarized density functional theory within the GGA-PBE approximation. Nitrogen adsorption was analyzed on the Ti₃Sb (111), (100), and (110) surfaces by considering top, bridge, and hollow sites at different surface coverages. Low nitrogen coverage was found to minimize lateral adsorbate interactions, allowing reliable evaluation of single-atom adsorption energies. Among the studied configurations, nitrogen adsorption at the hollow site of the Ti₃Sb (111) surface is energetically most favorable. In addition, partial substitution of Ti or Sb atoms by nitrogen in Ti₃Sb supercells was examined to assess its effect on bulk electronic properties. Nitrogen incorporation leads to pronounced modifications of the electronic band structure, density of states, and local magnetic moments, with a strong dependence on crystallographic direction. The calculated results reveal distinct electronic anisotropies originating from direction-dependent band dispersion and associated effective carrier masses. These findings clarify the role of nitrogen in tailoring both surface and bulk electronic characteristics of Ti₃Sb and provide a theoretical basis for the targeted design of A15-type intermetallic materials for sensing, catalytic, and energy-related applications. Full article