- Research Article
- 10.1016/j.jlumin.2026.121800
First-principles calculations of the structural, electronic, elastic and thermodynamic properties of MgAl2O4:Ti3+ and ZnAl2O4:Ti3+
- May 01, 2026
- Journal of Luminescence
- Andrei Chesnokov + 7 more +7
Publications from 2021 to 2026
Showing 10 of 609 papers
First-principles calculations of the structural, electronic, elastic and thermodynamic properties of MgAl2O4:Ti3+ and ZnAl2O4:Ti3+
Experiencing silence as one of the foundations of self-education. Review of Thich Nhat Hanh's book “Silence. The Power of Quiet in a World Full of Noise”, 2nd edition, translated by Jerzy Paweł Listwan, published by “Czarna Owca”, Warsaw 2022, pp. 178
<ns3:p>This is a review of the book Silence by the renowned contemporary Zen master. The reviewer first presents several positions of humanities educators on the role of silence in education, which coincide with the teachings contained in the book.The reviewer also presents selected selected aspects of Thich Nhat Hanh's work, a pioneer in teaching Westerners mindfulness – Buddhist meditation. He also presents views of a Vietnamese teacher on education and his books on the subiect. Ultimately, he focuses on discussing individual chapters of the book “Silence”, referring to his own selection of the teachings contained therein and his understanding of them. The book contains elements of a life handbook and a guide to mindfulness meditation, but above all, it is a multi-layered text addressed to people at different levels of spiritual development, reflecting the essence of Buddhist teachings: co-existence, empathetic understanding or penetration of others, awakening, freedom, love and community. The teaching presented is a proposal for alternative self-education for contemporary people living in a constant rush, including pedagogues, who are encouraged to stop, subject their lives to deep reflection, and experiencing silence.</ns3:p>
Read moreDelocalization and geometries in the P-function of thiophosphinic derivatives: tautomerism and supramolecular interactions
Abstract Model series of thiophosphinic acid derivatives were scrutinized at the B3LYP/6–311 + + G(2d,2p) level of theory, and the resulting geometries were compared with experimental crystal structure data obtained from the Cambridge Structure Database (CSD). Typical bond length and bond angle values were selected for a series of similar fragments from CSD, and mean dimensions were also calculated from the experimental data accumulated. Linking the results of theoretical calculations and the evidences of data mining allowed the reconsideration of a few past experimental models with (thio)phosphinate-anion-(thio)phosphinic acid-type associations. It seems also from this survey that thiophosphinic acid derivatives may be suitable vehicles for transgressing boundaries from a single molecule to supramolecular relations and vice versa. The study shows that a few intramolecular distances such as the P-O bond lengths both in the anionic and in the neutral forms may significantly depend on intermolecular contacts as well. The tautomerism involving the thionic acid and thiolic acid forms was studied by theoretical methods at the B3LYP/6–311 + + G(2d,2p) level of theory assuming monomolecular and different bimolecular mechanisms. The shift toward the thionic actor was supported by the kinetic and thermodynamic energetics.
Read moreАнтичність в історичній та культурній спадщині Умані: парк 'Софіївка' та василіанська школа
The aim of the article. The paper explores the presence and cultural significance of elements of antiquity in the historical and symbolic space of the city of Uman. Its aim is to demonstrate how the heritage of ancient Greece and Rome, understood as two foundational pillars of European civilization, influenced the formation of the city’s intellectual, artistic, and educational landscape. Scientific novelty. The article seeks to show that classical and mythological motifs appearing in Uman were not accidental borrowings, but rather conscious elements of cultural transfer characteristic of Enlightenment and post-Enlightenment Europe, adapted to the specific conditions of a borderland city. Research methodology. The study is based on an interdisciplinary analysis of diverse source materials, including literary texts, historical and archival documents, archaeological findings, iconographic evidence, and scholarly interpretations proposed by modern researchers. This approach allows for the examination of both material manifestations and symbolic meanings of Antique tradition within the urban space of Uman. Conclusions. The research demonstrates that the impact of ancient culture on Uman’s city space was complex and long-lasting. It was not limited solely to the famous Sofiyivka Park, imbued with imagery of Greek gods, heroes, and philosophers, but also revealed itself through the category of genius loci. This spirit of place integrated historical memory, aesthetic ideals, and educational practices, endowing Uman with a multilayered symbolic dimension that reflects the city’s role within the broader European cultural heritage.
Read moreDesigning Safer Functionalized Ionic Liquids: Monoterpene-Derived Compounds for Greener Agrochemical Development.
The environmental behavior and phytotoxicity of functionalized ionic liquids (FILs) featuring imidazolium cations bearing a cyclic (-)-menthol or a linear 1-decanol-derived substituent and fluorinated anions were evaluated in a soil bioassay (Raphanus sativus). Structure-activity relationships were determined by integrating measurements (water solubility, surface tension, molecular volume) with in-silico descriptors (n-octanol-water partition coefficient, log KOW; bioconcentration factor, log BCF; asymmetry). Lipophilicity and bioaccumulation correlated with fresh-mass inhibition (EC50). More-fluorinated, larger, and charge-delocalized anions were more hydrophobic, elevating bioaccumulation and toxicity. Within menthol-based series, sulfonylimide-based FILs were more phytotoxic (EC50 74.7, 107.3 mg·kg-1 soil dry weight) than sulfonate analogues (e.g., 299.1 mg·kg-1). FILs with linear cations were more phytotoxic and showed higher log KOW/BCF than cyclic analogues, consistent with greater molecular volume, higher asymmetry, and reduced hydration. Antioxidant responses paralleled EC50, implicating oxidative stress. This workflow improves risk assessment and provides green-by-design criteria to prioritise safer ILs.
Read moreFasting-Induced Changes in Serum Kynurenines Do Not Always Reflect Their Urinary Excretion.
The effects of fasting on serum kynurenines (KYNs) have been reported; however, no data are available on whether fasting also modifies their urinary excretion. Kidney organic anion transporters are involved in KYNs excretion, suggesting that changes in serum levels may result from altered urinary elimination. Considering the important role of KYNs in regulating various physiological processes, it is crucial to understand the factors that determine their blood concentrations. The present study aimed to determine the effect of an 8-day fasting period on the concentrations of KYNs in both serum and urine. Thirteen participants underwent an 8-day fast. The exercise test was performed at baseline after an overnight fast and after 8 days of fasting. Fasting increased the serum concentrations of 3-hydroxykynurenine (3-HK), anthranilic acid (AA), picolinic acid (PA), kynurenic acid (KYNA), and xanthurenic acid (XANA). Conversely, serum kynurenine (KYN) and quinolinic acid (QA) decreased, while 3-hydroxyanthranilic acid (3-HAA) remained unchanged. In urine, KYN, 3-HK, XANA and QA increased after fasting, whereas AA and PA did not change. In conclusion, these findings indicate that fasting generally increases serum kynurenines (KYNs), which are associated with enhanced urinary excretion, suggesting that fasting may stimulate their synthesis. In the case of anthranilic acid (AA) and picolinic acid (PA), their increase in serum does not influence their urinary excretion. Conversely, a decrease in serum KYN and quinolinic acid (QA) may result from enhanced urinary excretion.
Read moreDFT study of halogenated InTeX (X = Cl, Br and I) monolayers: promising 2D materials for nanoelectronics.
First-principles calculations were performed to investigate the structural, electronic, mechanical, and spintronic properties of InTeX (X = Cl, Br, and I) monolayers formed via full halogenation of pristine InTe. Halogenation induces a structural transformation from the four-sublayer Te-In-In-Te configuration to a three-sublayer Te-In-X geometry, accompanied by the formation of polar covalent In-X bonds and the suppression of metallic In-In interactions. The resulting monolayers preserve a buckled hexagonal lattice and exhibit enhanced thermodynamic, thermal, and dynamical stability. InTeX monolayers display moderate Young's moduli (22.18-25.26 N m-1), isotropic in-plane elastic behavior, and Poisson's ratios from 0.31 to 0.32, rendering them promising candidates for flexible and wearable nanoelectronic applications. The electronic band structures reveal tunable direct band gaps and strong, anisotropic Rashba spin-orbit coupling, with Rashba parameters α R ranging from 0.81 to 1.04 eV Å, indicating potential for spintronic and optospintronic devices. Importantly, charge-carrier mobilities were evaluated by explicitly accounting for phonon and impurity scattering, yielding realistic values consistent with experimental expectations and underscoring the importance of accurate mobility modeling for device performance. Overall, the combination of structural stability, tunable electronic properties, robust spin-orbit effects, and reliable carrier transport makes InTeX monolayers highly promising materials for future research in flexible electronics, spintronics, and multifunctional two-dimensional nanomaterials.
Read moreRemote home monitoring for patients with chronic heart failure — rationale of the project. The talking chair — SIRIO 10 Project
Heart failure (HF) is a global health challenge affecting over 64 million people worldwide and is associated with high morbidity, mortality, and healthcare costs. Despite advances in therapy, outcomes remain poor, and the COVID-19 pandemic further worsened prognosis by limiting hospital access. Clinical trials demonstrated that RM improves quality of life and reduces HF-related hospitalizations, though effects on all-cause mortality remain inconsistent. The proposed project incorporates weight, blood pressure, fluid status, oxygen saturation, and two-lead ECG monitoring. Data are transmitted wirelessly to a central server, analyzed by AI algorithms, and are used to trigger automated feedback or medical intervention. This approach is supposed to minimize staff workload, enable personalized therapy adjustments, reduce costs, and provide emergency assistance. The SIRIO 10 Project represents an innovative, holistic strategy for managing chronic HF in large populations. By combining AI-powered analytics with user-friendly home-based monitoring, it has the potential to transform care delivery, improve outcomes, and enhance quality of life for patients with HF.
Read moreP0487 Elevated Serum Glutathione and IschemiaModified Albumin Reflect Active Endoscopic Disease in Inflammatory Bowel Disease
Abstract Background Redox imbalance and systemic oxidative stress are implicated in the pathophysiology of inflammatory bowel disease (IBD). Oxidative stress previously demonstrated strong associations with endoscopic disease activity in IBD1,2. In this study, we aimed to prospectively evaluate a panel of redox proteins, including circulating total free thiols (FTs), low-molecular-weight thiols including cysteine, glutathione (GSH), and homocysteine, ischemia-modified albumin (IMA), and thioredoxin-1, as biomarkers for endoscopic disease activity in patients with IBD. Methods Patients with IBD (n = 111) undergoing surveillance endoscopy were prospectively enrolled. Blood samples were collected at endoscopy along with clinical and biochemical disease activity assessments. Endoscopic disease activity was graded using the Mayo endoscopic subscore for patients with ulcerative colitis (UC) or the Simple Endoscopic Score for Crohn’s disease (SES-CD) for patients with Crohn’s disease (CD). Serum and plasma biomarkers (FTs, GSH, IMA, homocysteine, cysteine, thioredoxin-1) were measured by ELISA. Multivariable logistic regression analysis was used to investigate associations with disease activity, while adjusting for relevant confounders including sex, age and systemic steroid usage. Results Among all biomarkers, only serum GSH remained significantly associated with active endoscopic disease in multivariable analysis (adjusted odds ratio (OR) per doubling: 4.19, p = 0.04) (Fig. 1A). This was most evident in CD (p = 0.05), but not significant in UC (p = 0.10). IMA only showed a univariable association (p &lt; 0.05) (Fig. 1B). ROC analysis identified GSH as the most accurate oxidative stress marker in distinguishing quiescent from active endoscopic disease (AUC=0.71 in CD; 0.65 in UC) (Fig. 1C). All these biomarkers were individually outperformed by fecal calprotectin (AUC=0.77). However, combining calprotectin with these oxidative stress markers substantially improved discriminative capacity (AUC=0.95) (Fig. 1D). Conclusion Serum GSH may serve as a systemic biomarker of endoscopic disease activity in IBD, particularly in patients with CD. While less accurate than fecal calprotectin alone, systemic oxidative stress markers strongly enhance its diagnostic performance, suggesting complementary value for disease monitoring.
Read moreInnovative Approaches to Sustainable Tourism Assessment in Academic Cities of the Silesian Voivodeship
This study aims to explore sustainable tourism management strategies by integrating qualitative and quantitative methodologies. The main objective of the study is to develop and verify an innovative system of sustainable tourism indicators for academic cities in the Silesian Voivodeship based on the European Tourism Indicator System (ETIS) and the Multi-Criteria Decision Analysis (MCDA) approach. The study involves three main stakeholder groups: local residents, tourists, and experts representing travel agencies and academia. The research was conducted between April and September 2024 in selected academic cities of the Silesian Voivodeship, combining survey-based quantitative data and qualitative interviews with key stakeholders.The research seeks to provide a comprehensive understanding of stakeholder perceptions and behaviors, assess the effectiveness of sustainable tourism policies, and identify emerging trends in tourist behavior and preferences. The study is grounded in the principles of sustainable tourism, emphasizing the balance between economic, environmental, and socio-cultural factors. It builds on integrated destination management and community-based tourism theories, highlighting the role of stakeholder collaboration, policy coherence and adaptive management. A mixed-methods approach is employed, combining in-depth interviews, focus groups, participant observation, and surveys. Qualitative data undergo thematic analysis to extract key insights, while quantitative data are analyzed using descriptive statistics, correlation analysis, and regression modeling to identify relationships and trends. Findings indicate that integrated destination management is a critical strategy for sustainable tourism, requiring coordinated stakeholder efforts. Community-based tourism enhances social equity, cultural authenticity, and environmental stewardship. Additionally, policy integration, innovation, technology adoption, and capacity-building initiatives significantly contribute to sustainable tourism practices. The study offers valuable insights for policymakers, tourism practitioners, and local communities by identifying effective strategies for sustainable tourism management. This research contributes to the existing literature by integrating qualitative and quantitative methodologies to provide a multidimensional analysis of sustainable tourism strategies. By highlighting best practices and emerging trends, it advances knowledge on how to balance tourism development with long-term sustainability goals.
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