Search Results (3,668)

In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb⁺ and SrRb⁺. Using high-level ab initio calculations based on a pseudopotential approach, along with large Gaussian basis sets and full valence configuration interaction (FCI), we accurately determine adiabatic potential energy curves, spectroscopic constants, transition dipole moments (TDMs), and permanent electric dipole moments (PDMs). To deepen our understanding of these systems, we calculate radiative lifetimes for vibrational levels in both ground and low-lying excited electronic states. This includes evaluating spontaneous and stimulated emission rates, as well as the effects of blackbody radiation. We also compute Franck–Condon factors and analyze photoassociation processes for both ions. Furthermore, to explore low-energy collisional dynamics, we investigate elastic scattering in the first excited states (2¹Σ⁺) describing the collision between the Ra atom and Mg⁺ or Sr⁺ ions. Our findings provide detailed insights into the theoretical electronic structure of these molecular ions, paving the way for future experimental studies in the field of cold and ultracold molecular ion physics. Full article

Background: Transition metal complexes incorporating fluorinated counter anions represent a significant class of compounds with broad applications in industry, pharmaceuticals, and biomedicine. These fluorinated anions are known to enhance the solubility, stability, and reactivity of the complexes, thereby expanding their functional utility in various chemical and biological contexts. Methods: A set of metal(II) complexes of the general formula [MPy₆][B(C₆F₅)₄]₂ where (Py = pyridine, M = Mn (1), Fe (2), Co (3), Ni (4), Cu (5), Zn (6)) have been synthesized by direct reaction of metal halides and pyridine in the presence of Ag[B(C₆F₅)₄]. The complexes were characterized using different techniques to assure their purity, such as elemental analysis (EA), electron paramagnetic resonance (EPR) spectroscopy, thermogravimetric analysis (TGA), ultraviolet–visible (UV–Vis) spectroscopy, ¹¹B-NMR, ¹H-NMR, and FT-IR spectroscopy. The antimicrobial and antifungal properties against different types of bacteria and fungi were studied for all prepared complexes. Results: The synthesized complexes exhibited broad-spectrum antimicrobial activity, demonstrating variable efficacy compared to the reference antibiotic, oxytetracycline (positive control). Notably, complex 6 displayed exceptional antibacterial activity against Streptococcus pyogenes, with a minimum inhibitory concentration (MIC) of 4 µg/mL, outperforming the control (MIC = 8 µg/mL). Complexes 1, 2, and 4 showed promising activity against Shigella flexneri, Klebsiella pneumoniae, and Streptococcus pyogenes, each with MIC values of 8 µg/mL. Conversely, the lowest activity (MIC = 512 µg/mL) was observed for complexes 3, 5, and 6 against Pseudomonas aeruginosa, Escherichia coli, and Klebsiella pneumoniae, respectively. Regarding antifungal properties, complexes 5 and 6 demonstrated the highest activity against Candida albicans, with MIC values of 8 µg/mL, equivalent to that of the positive control, fluconazole. Density functional theory (DFT) calculations confirmed an overall octahedral coordination geometry for all complexes, with tetragonal distortions identified in complexes 3, 4, and 5. Full article

This study investigates the application of the Analytic Hierarchy Process (AHP) as a decision-support mechanism for managing complex sustainability issues in industrial settings, specifically within the framework of circular economy principles. Focusing on a case from the brewery sector, developed under the EU ECOFACT initiative, this research evaluates ten distinct configurations for the must cooling process. These alternatives are assessed using environmental, economic, and technical criteria, drawing on data from life cycle assessment (LCA) and life cycle costing (LCC) methodologies. The findings indicate that selecting an optimal scenario involves balancing trade-offs among electricity and water consumption, operational efficiency, and overall environmental impacts. Notably, Scenario 3 emerges as the most balanced option, consistently demonstrating superior performance across the primary evaluation criteria. The use of AHP in this context proves valuable by introducing structure and transparency to a multifaceted decision-making process where quantitative metrics and sustainability objectives intersect. By integrating empirical industrial data with an established multi-criteria decision approach, this study highlights both the practical utility and existing limitations of conventional AHP, particularly its diminished ability to discriminate between alternatives when their scores are closely aligned. These insights suggest that hybrid or advanced AHP methodologies may be necessary to facilitate more nuanced decision-making for circular economy transitions in industrial environments. Full article

The Ouarzazate Group in the Anti-Atlas Belt of southern Morocco, part of the West African Craton (WAC), is a significant Proterozoic lithostratigraphic unit formed during the late Ediacaran period. It includes extensive volcanic rocks associated with the early stages of Iapetus Ocean opening. Zircon U-Pb dating and geochemical analyses of the Oued Dar’a Caldera (ODC) volcanic succession in the Saghro Massif reveal two major eruptive cycles corresponding to the lower and upper Ouarzazate Group. The 1st cycle (588–563 Ma) includes pre- and syn-caldera volcanic succession characterized by basaltic andesite to rhyolitic rocks, formed in a volcanic arc setting through lithospheric mantle-derived mafic magmatism and crustal melting. A major caldera-forming eruption occurred approximately 571–562 Ma, with associated rhyolitic dyke swarms indicating a larger caldera extent than previously known. The 2nd cycle (561–543 Ma) features post-caldera bimodal volcanism, with tholeiitic basalts and intraplate felsic magmas, signaling a shift to continental flood basalts and silicic volcanic systems. The entire volcanic activity spans approximately 23–40 million years. This succession is linked to late Ediacaran intracontinental super-eruptions tied to orogenic collapse and continental extension, likely in association with the Central Iapetus Magmatic Province (CIMP), marking a significant transition in the geodynamic evolution of the WAC. Full article

In the forest ecosystems of Central European Russia, the influence of forest edges on the spatial distribution of Drosophilidae was studied for the first time. The research was conducted during the period of 2021–2022 in the Republic of Mordovia. Beer traps baited with fermented beer and sugar were used to collect Drosophilidae. Two study plots were selected, differing in their forest edges, tree stands, and adjacent open ecosystems. In both cases, the forest directly bordered an open ecosystem. Edges serve as transitional biotopes, where both forest and meadow (open area) faunas coexist. Knowing that many drosophilid species prefer forest habitats, we designated forest interior sites as control points. Traps were set at heights of 1.5 m (lower) and 7.5 m (upper) on trees. A total of 936 specimens representing 27 species were collected. Nine species were common across all traps, while ten species were recorded only once. At the forest edges, 23 species were captured across both heights, compared to 19 species in the forest interiors. However, the total abundance at the forest edges was 370 specimens, while it was 1.5 times higher in the forest interiors. Both abundance and species richness varied between plots. Margalef’s index was higher at the forest edges than in the forest interiors, particularly at 1.5 m height at the edge and at 7.5 m height in the forest interior. Shannon and Simpson indices showed minimal variation across traps at different horizontal and vertical positions. The highest species diversity was observed among xylosaprobionts (9 species) and mycetophages (8 species). All ecological groups were represented at the forest edges, whereas only four groups were recorded in the forest interiors, with the phytosaprophagous species Scaptomyza pallida being absent. In general, both species richness and drosophilid abundance increased in the lower strata, both at the forest edge and within the interior. Using the R package Indicspecies, we identified Gitona distigma as an indicator species for the forest edge and Scaptodrosophila rufifrons as an indicator for the forest interior in the lower tier for both plots. In addition, Drosophila testacea, D. phalerata, and Phortica semivirgo were found to be indicator species for the lower tier in both plots, while Leucophenga quinquemaculata was identified as an indicator species for the upper tier at the second plot. Full article

Carbon capture technologies are largely considered to play a crucial role in meeting the climate change and global warming target set by Net Zero Emission (NZE) 2050. These technologies can contribute to clean energy transitions and emissions reduction by decarbonizing the power sector and other CO₂ intensive industries such as iron and steel production, natural gas processing oil refining and cement production where there is no obvious alternative to carbon capture technologies. While the progress of carbon capture technologies has fallen behind expectations in the past, in recent years there has been substantial growth in this area, with over 700 projects at various stages of development. Moreover, there are around 45 commercial carbon capture facilities already in operation around the world in different industrial processes, fuel transformation and power generation. Carbon capture technologies including pre/post-combustion, oxyfuel and chemical looping combustion have been widely exploited in the recent years at different Technology Readiness level (TRL). Although, a large number of review studies are available addressing different carbon capture strategies, however, studies related to the commercial status of the carbon capture technologies are yet to be conducted. In this review article, we summarize the state-of-the-art of different carbon capture technologies applied to different emission sources, focusing on emission reduction, net-zero emission, and negative emission. We also highlight the commercial status of the different carbon capture technologies including economics, opportunities, and challenges. Full article

This paper introduces a unified and systematic design methodology for robotic systems that is generalizable across a wide range of applications. It integrates rigorous mathematical formalisms such as kinematics, dynamics, control theory, and optimization with advanced simulation tools, ensuring that each design decision is grounded in provable theory. The approach defines clear phases, including mathematical modeling, virtual prototyping, parameter optimization, and theoretical validation. Each phase builds on the previous one to reduce unforeseen integration issues. Spanning from conceptualization to deployment, it offers a blueprint for developing mathematically valid and robust robotic solutions while streamlining the transition from design intent to functional prototype. By standardizing the design workflow, this framework reduces development time and cost, improves reproducibility across projects, and enhances collaboration among multidisciplinary teams. Such a generalized approach is essential in today’s fast-evolving robotics landscape where rapid innovation and cross-domain applicability demand flexible yet reliable methodologies. Moreover, it provides a common language and set of benchmarks that both novice and experienced engineers can use to evaluate performance, facilitate knowledge transfer, and future-proof systems against emerging application requirements. Full article

The data descriptor introduces an open, high-resolution dataset of real-world bus operations in Astana, Kazakhstan, captured from GPS trajectories between July and September 2024. The data covers three high-frequency routes and have been processed into a GTFS format, enabling direct use with existing transit modeling tools. Unlike typical static GTFS feeds, this dataset provides empirically observed dwell times, run times, and travel times, offering a detailed snapshot of operational variability in urban bus systems. The dataset supports applications in machine learning–based travel time prediction, timetable optimization, and transit reliability analysis, especially in settings where live feeds are unavailable. By releasing this dataset publicly, we aim to promote transparent, data-driven transport research in emerging urban contexts. Full article

Pharmacist-led transitions of care (TOC) services decrease preventable hospital readmission. TOC service implementation assessment can inform translation to real-world settings. The purpose of this study was to evaluate the implementation of a TOC service for patients with multiple admissions at a regional hospital using the RE-AIM framework. In this quasi-experimental, non-randomized study, individuals with ≥2 recent hospitalizations received pharmacist-led discharge medication reconciliation and counseling, management of drug-related problems, post-discharge telephonic visits, and social support. The reach, effectiveness, implementation, and maintenance RE-AIM dimensions were assessed using patient and service records. Outcomes included 30-day readmission rates for individuals completing ≥1 outpatient pharmacist visit (intervention) versus those unreachable in the outpatient setting (comparison), completed interventions, implementation features, and service adaptations. Chi-square and Fisher’s exact tests were used for comparison of categorical variables and the t-test was used for continuous variables. From February 2022 to August 2023, 72.7% of the 66 service participants participated in the intervention (reach). Additionally, 30-day readmission was 22.9% (intervention) versus 55.6% (comparison; p = 0.01). In total, 2279 interventions were documented (effectiveness). The service was adapted (implementation) and expanded to include additional populations (maintenance) to enhance sustainability. Based on RE-AIM evaluation, the pharmacist-led TOC intervention appears to be a sustainable solution for addressing readmission in multivisit patients. Full article

This study aimed to examine the 6-month hospital readmission rate for Transition Care Program (TCP) clients and its association with community goal attainment. This was a single-site retrospective cohort study of TCP clients admitted from 2014 to 2019. Goals were set at TCP entry and coded as goals ‘within the home’ or ‘in the community’. Hospital readmissions were tracked using electronic health records. Logistic regression, area under the curve, and number needed to treat were the primary analyses performed. Of 747 (66.8% female and 33.2% male) client episodes, 164 (22%) resulted in a hospital readmission. Clients who were not readmitted to hospital set and achieved a higher number of community-based goals (1.08 vs. 0.8, p = 0.01 and 0.8 vs. 0.6, p = 0.001). Utilising a logistic regression model, each additional community goal achieved was associated with a 30% reduction in risk of readmission to the hospital (OR: 0.69, 95%CI: 0.5–0.8; p = 0.002), adjusted for age, sex, MBI change, number of home goals achieved, hospital length of stay and number of comorbidities. Achieving community-based goals can reduce the risk of hospital readmission by 30% after adjusting for demographic and clinical variables. Full article

This study provides a detailed dataset from two modern homes constructed inside an environmentally controlled chamber. These data are used to carefully calibrate a dynamic thermal simulation model of these homes. The calibrated models show good agreement with measurements taken under controlled conditions. The two case study homes, “The Future Home” and “eHome2”, were constructed within the University of Salford’s Energy House 2.0, and high-quality data were collected over eight days. The calibration process involved updating U-values, air permeability rates, and modelling refinements, such as roof ventilation, ground temperatures, and sub-floor void exchange rates, set as boundary conditions. Results demonstrated a high level of accuracy, with performance gaps in whole-house heat transfer coefficient reduced to 0.5% for “The Future Home” and 0.6% for “eHome2”, falling within aggregate heat loss test uncertainty ranges by a significant amount. The study highlights the improved accuracy of calibrated dynamic thermal simulation models, compared to results from the steady-state Standard Assessment Procedure model. By providing openly accessible calibrated models and a clearly defined methodology, this research presents valuable resources for future building performance modelling studies. The findings support the UK’s transition to dynamic modelling approaches proposed in the recently introduced Home Energy Model approach, contributing to improved prediction of energy efficiency and aligning with goals for zero carbon ready and sustainable housing development. Full article

Spectral features of photoionization of various levels of C III are reported. These include characteristics of Rydberg and Seaton resonances, low and high excited levels, lifetimes, and total and partial cross sections. Calculations are performed in the relativistic Breit–Pauli R-matrix method with close-coupling approximation, including damping effects on the resonance structure associated with the core-excited states produced by the electron excitation of C IV and photoionization of C III. For bound channel contribution, the close-coupling wavefunction expansion for photoionization includes ground and 14 excited states of the target ion CIV and 105 states configurations of C III. Extensive sets of atomic data for bound fine-structure levels, resulting in 762 dipole-allowed transitions, radiative probabilities, and photoionization cross sections out of J^π = 0^± − 4^± fine-structure levels are obtained. The ground-level photoionization cross section smoothly decreases with increasing energy, showing a very narrow, strong Rydberg resonance converging to the CIV 1s²2p threshold. The work shows that prominent Seaton resonances for 2sns states with n ≥ 5, caused by photoexcitation of the core electron below the 2p threshold, visibly contribute to photoabsorption from excited states of C III. The present results provide highly accurate parameters of various model applications in plasma spectroscopy. Full article

Background/Objectives: The aging of workers with intellectual and developmental disabilities is an emerging reality attributed to the rise in life expectancy and improved labor market access. In this study, “workers” is used as an inclusive, neutral term covering all individuals engaged in paid labor—whether employees, self-employed, freelancers, or those performing manual or non-manual tasks. It encompasses every form of work. It is crucial to comprehend the reality of aging workers from the perspectives of the primary individuals involved: the workers, their families, and supporting professionals. Methods: A qualitative study was developed, involving 12 focus groups and 107 participants, using NVivo 12 Pro for analysis; we used a phenomenological methodology and grounded theory. Results: A set of concrete needs was highlighted: among them, 33 were related to declining work ability due to aging and disability (WADAD), and 30 to transition to retirement. These needs were grouped into categories: workplace accommodations, coordination and collaboration, personal and family support, counseling and training, and other types of needs. Conclusions: This study establishes an empirical basis tailored to the needs of this group, enabling the development of prevention and intervention protocols that address WADAD and the transition to retirement. Full article

With the growing popularity of ice sports, indoor ice sports venues are drawing an increasing number of spectators. Maintaining comfort in spectator zones presents a significant challenge for the operational scheduling of climate control systems, which integrate ventilation, heating, and dehumidification functions. To explore economic cost potential while ensuring user comfort, this study proposes a demand response-integrated optimization model for climate control systems. To enhance the model’s practicality and decision-making efficiency, a two-stage optimization method combining multi-objective optimization algorithms with the technique for order preference by similarity to an ideal solution (TOPSIS) is proposed. In terms of algorithm comparison, the performance of three typical multi-objective optimization algorithms—NSGA-II, standard MOEA/D, and Multi-Objective Brown Bear Optimization (MOBBO)—is systematically evaluated. The results show that NSGA-II demonstrates the best overall performance based on evaluation metrics including runtime, HV, and IGD. Simulations conducted in China’s cold regions show that, under comparable comfort levels, schedules incorporating dynamic tariffs are significantly more economically efficient than those that do not. They reduce operating costs by 25.3%, 24.4%, and 18.7% on typical summer, transitional, and winter days, respectively. Compared to single-objective optimization approaches that focus solely on either comfort enhancement or cost reduction, the proposed multi-objective model achieves a better balance between user comfort and economic performance. This study not only provides an efficient and sustainable solution for climate control scheduling in energy-intensive buildings such as ice sports venues but also offers a valuable methodological reference for energy management and optimization in similar settings. Full article

1,3-Diphenylisobenzofuran (DPBF) is a widely used fluorescent probe for singlet oxygen (¹O₂) detection in photodynamic applications. In this work, we present an integrated experimental and computational analysis to describe its spectroscopic, photophysical, and reactive properties in ethanol, DMSO, and DMF. UV-Vis and fluorescence measurements across a wide concentration range show well-resolved S₀ → S₁ electronic transition of a π → π* nature with small red shifts in polar aprotic solvents. Fluorescence lifetimes increase slightly with solvent polarity, showing stabilization of the excited state. The 2D PES and Boltzmann populations analysis indicate two co-existing conformers (C_s and C₂), with C_s being slightly more stable at room temperature. TD-DFT calculations have been performed using several density functionals and the 6-311+G(2d,p) basis set to calculate absorption/emission wavelengths, oscillator strengths, transition dipole moments, and radiative lifetimes. Overall, cam-B3LYP and ωB97X-D provided the best agreement with experiments for the photophysical data across all solvents. The photophysical behavior of DPBF upon interaction with ¹O₂ can be explained by a small-barrier, two-step reaction pathway that goes through a zwitterionic intermediate, resulting in the formation of 2,5-endoperoxide. This work explains the photophysical properties and reactivity of DPBF, therefore providing a solid basis for future studies involving singlet oxygen. Full article