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Keywords = organic electronics

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30 pages, 2051 KB  
Review
Navigating the Landscape of Cytometry-Based Single-Cell Proteomics: Quantification, Annotation, and Resources
by Yangbo Dai, Ziqiang Liu, Bing Liu, Li Guo, Huaicheng Sun and Qingxia Yang
Int. J. Mol. Sci. 2026, 27(8), 3620; https://doi.org/10.3390/ijms27083620 (registering DOI) - 18 Apr 2026
Abstract
Cytometry-based single-cell proteomics (CySCP) has emerged as a powerful tool for analyzing cellular heterogeneity at the protein level because of its ability to reveal dynamic cell states and response patterns through high-dimensional protein expression profiling in thousands of individual cells. However, detailed summaries [...] Read more.
Cytometry-based single-cell proteomics (CySCP) has emerged as a powerful tool for analyzing cellular heterogeneity at the protein level because of its ability to reveal dynamic cell states and response patterns through high-dimensional protein expression profiling in thousands of individual cells. However, detailed summaries of quantification, processing and analysis of CySCP data remain limited. This review provides comprehensive perspectives on CySCP, including quantification technologies, analysis pipelines, annotation strategies, and resource platforms. Specifically, first, the strengths and limitations of the detection platforms are discussed. Second, comprehensive data processing steps, including compensation, transformation, normalization, batch effect correction, signal cleaning, and doublets, debris or dead cells removal, are described in detail. Third, various strategies for cell type annotation, including manual gating, unsupervised clustering, supervised/semi-supervised classification, and fully automated approaches, are illustrated. Fourth, emerging CySCP databases, as critical resources for facilitating antibody validation, panel optimization, and open-access data sharing, are summarized. In summary, this review provides a comprehensive guide for the use of CySCP to obtain novel biological insights at the single-cell protein level. Full article
(This article belongs to the Special Issue Biochemistry and Biophysics Tools for Peptide and Protein Research)
16 pages, 450 KB  
Article
The Effects of Computer-Assisted Writing on Written Language Production in Students with Specific Learning Difficulties: Implications for Sustainable Digital Education
by Georgios Polydoros, Ilias Vasileiou, Zoe Krokou and Alexandros-Stamatios Antoniou
Computers 2026, 15(4), 251; https://doi.org/10.3390/computers15040251 - 17 Apr 2026
Abstract
This study investigated the effects of computer-assisted writing on the written language production of secondary school students with Specific Learning Difficulties (SLD), particularly dyslexia. Writing is a complex cognitive process requiring the coordination of spelling, lexical retrieval, syntactic organization, transcription, and revision, areas [...] Read more.
This study investigated the effects of computer-assisted writing on the written language production of secondary school students with Specific Learning Difficulties (SLD), particularly dyslexia. Writing is a complex cognitive process requiring the coordination of spelling, lexical retrieval, syntactic organization, transcription, and revision, areas in which students with SLD often experience persistent difficulties. The study compared handwritten and computer-based texts produced by 40 students with SLD and 20 students without learning difficulties using a counterbalanced design, with an interval of approximately two weeks between the two writing sessions. In the handwriting condition, students used printed reference materials, whereas in the computer-based condition they had access to general-purpose digital tools, including spell-checkers, electronic dictionaries, online resources, and word-processing software. Written texts were evaluated using the Spelling Accuracy Index and holistic scores assigned by independent raters. Data were analyzed using descriptive statistics and non-parametric tests (Mann–Whitney U and Wilcoxon signed-rank tests). The findings revealed statistically significant improvements in favor of computer-based writing for both groups, with particularly strong gains among students with SLD. Computer-written texts demonstrated higher spelling accuracy and received higher evaluation scores, indicating improved performance in the assessed writing outcomes. The findings suggest that computer-assisted writing may support written language production in secondary school students with SLD, particularly in relation to spelling accuracy and overall text evaluation, and may offer a useful avenue for more inclusive writing instruction. Full article
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19 pages, 1540 KB  
Article
Strong Antiproliferative Activity Observed in Hammett-Guided Electronic Modulation of GPx-Mimetic Pathways in Aryl Selenoureas
by Paloma Begines, Clara I. Pérez-Lage, Adrián Puerta, José M. Padrón, Óscar López and José G. Fernández-Bolaños
Int. J. Mol. Sci. 2026, 27(8), 3574; https://doi.org/10.3390/ijms27083574 - 16 Apr 2026
Abstract
Organoselenium chemistry has undergone remarkable development over the past five decades, evolving from its initial association with high toxicity into a field with pivotal contributions to materials science, organic synthesis, catalysis, and Medicinal Chemistry. Among the diverse biological activities displayed by organoselenium compounds, [...] Read more.
Organoselenium chemistry has undergone remarkable development over the past five decades, evolving from its initial association with high toxicity into a field with pivotal contributions to materials science, organic synthesis, catalysis, and Medicinal Chemistry. Among the diverse biological activities displayed by organoselenium compounds, their redox behaviour is particularly compelling, as many of these molecules act as efficient mimetics of the antioxidant enzyme glutathione peroxidase (GPx). In this work, we investigated the GPx-like activity of a series of N,N′-diaryl selenoureas toward the depletion of H2O2 and cumene hydroperoxide (CumOOH) as model ROS. Their reactivity was correlated with the electronic nature of the aryl substituents using a Hammett-type analysis, revealing a strong dependence of the reaction rate on remote electronic perturbations within the aromatic ring. Combined UV and NMR studies provided mechanistic evidence supporting a catalytic cycle in which selenoureas, operating at sub-stoichiometric loadings (1 mol%) and using a thiol as a cofactor-like molecule, can be used to efficiently scavenge ROS with half-lives of only a few minutes (~10–60 min). Furthermore, these selenoureas exhibited potent antiproliferative activity across several human solid tumour cell lines. Overall, these results offer mechanistic insight into the ROS-eliminating pathways of selenoureas and highlight their potential as chemopreventive or anticancer agents. Full article
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16 pages, 5538 KB  
Article
Morphological Characterization and Metabolomic Analysis of the Inhibitory Effects of Pleurotus ostreatus Mycelium on Triticum aestivum L. Growth and Development
by Weiliang Qi, Jianzhao Qi, Zhilong Yao and Minglei Li
Plants 2026, 15(8), 1232; https://doi.org/10.3390/plants15081232 - 16 Apr 2026
Abstract
With the continuous expansion of Pleurotus ostreatus cultivation, substantial quantities of post-harvest spent mushroom substrate (SMS) are generated. Improper disposal of this organic waste poses potential threats to soil health, including contamination and ecological imbalance. Consequently, a rigorous safety assessment is indispensable to [...] Read more.
With the continuous expansion of Pleurotus ostreatus cultivation, substantial quantities of post-harvest spent mushroom substrate (SMS) are generated. Improper disposal of this organic waste poses potential threats to soil health, including contamination and ecological imbalance. Consequently, a rigorous safety assessment is indispensable to support the sustainable and agronomically viable utilization of SMS as a soil amendment. In this study, P. ostreatus SMS was subjected to sterilized and non-sterilized treatments, and a controlled co-culture system integrating P. ostreatus mycelium with wheat was established. This system facilitated a comprehensive evaluation of residual mycelium impacts on wheat growth and development at phenotypic, cytological, and non-targeted metabolomics (LC-MS) levels. Results demonstrated that direct field application of non-sterilized SMS severely compromised wheat performance, inducing root necrosis and significantly reducing grain set. Comparative experiments confirmed that non-sterilized SMS—not its sterilized counterpart—exerted pronounced phytotoxic effects, markedly inhibiting seedling growth and triggering wilting symptoms. To elucidate the temporal dynamics of mycelial interaction, wheat seedlings were inoculated with viable P. ostreatus mycelium and co-cultured for seven days. Under these conditions, the mean root length of the control group (10.82 cm) was approximately threefold that of the treatment group. Histopathological analysis revealed a progressive infection pattern initiating at the root apex and extending basipetally; prolonged exposure ultimately caused complete root system collapse. Scanning electron microscopy further showed extensive mycelial colonization on infected root surfaces, accompanied by characteristic cellular damage—including severe cell wall wrinkling and widespread cell death. LC-MS profiling identified 1867 annotated compounds. Comparative analysis revealed significant dysregulation of secondary metabolism, with 495 metabolites upregulated and 419 metabolites downregulated in the treatment group. Collectively, these findings provide robust evidence that unprocessed P. ostreatus SMS poses tangible agronomic risks upon direct soil application. This study establishes a critical scientific foundation for developing safe, evidence-based protocols for the valorization and integrated management of SMS. Full article
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43 pages, 3833 KB  
Review
Recent Advances in Carbon Quantum Dot-Enhanced Stimuli-Sensitive Hydrogels: Synthesis, Properties, and Applications
by Mingna Li, Yanlin Du, Yunfeng He, Jiahua He, Du Ji, Qing Sun, Yongshuai Ma, Linyan Zhou, Yongli Jiang and Junjie Yi
Gels 2026, 12(4), 332; https://doi.org/10.3390/gels12040332 - 16 Apr 2026
Abstract
Carbon quantum dots (CQDs) and stimuli-responsive hydrogels are advanced functional materials whose hybridization yields CQD-enhanced stimuli-sensitive hydrogels, opening new interdisciplinary avenues for smart material applications. This review systematically summarizes the latest advances in these composites, focusing on synthetic strategies, structure–property modulation mechanisms, and [...] Read more.
Carbon quantum dots (CQDs) and stimuli-responsive hydrogels are advanced functional materials whose hybridization yields CQD-enhanced stimuli-sensitive hydrogels, opening new interdisciplinary avenues for smart material applications. This review systematically summarizes the latest advances in these composites, focusing on synthetic strategies, structure–property modulation mechanisms, and practical applications. Distinct from existing reviews that either investigate CQDs or hydrogels independently or discuss their composites in a single research field, this work features core novelties in integration strategy, application scope and critical analysis: it systematically compares the advantages, limitations and applicable scenarios of three typical CQD–hydrogel integration approaches (physical entrapment, in situ synthesis, covalent conjugation), comprehensively covers the multi-field application progress of the composites and conducts in-depth cross-field analysis of their common scientific issues and technical bottlenecks. By incorporating CQDs, the composites achieve remarkable performance optimizations: 40% improved mechanical toughness, sub-ppm-level heavy metal-sensing sensitivity, and over 80% organic dye photocatalytic degradation efficiency, addressing pure hydrogels’ inherent limitations of insufficient strength and single functionality. These enhancements enable sophisticated applications in biomedical field (real-time biosensing, controlled drug delivery), environmental remediation (pollutant detection/degradation), energy storage, and flexible electronics. The synergistic interplay between CQDs and hydrogels facilitates precise single/multi-stimulus responsiveness (pH, temperature, light), a pivotal advance for precision medicine and intelligent environmental monitoring. Despite promising progress, the large-scale practical application of CQD–hydrogel composites still faces prominent challenges: the difficulty in scalable fabrication with the uniform dispersion of CQDs in hydrogel matrices, poor long-term stability of most composites under physiological cyclic stress (service life < 6 months in practical tests), and low accuracy in discriminating multi-stimuli in complex real-world matrices. Future research should prioritize biomass-based eco-friendly CQD synthesis, machine learning-aided multimodal responsive systems, and 3D bioprinting for scalable manufacturing. Full article
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17 pages, 634 KB  
Review
Hypericin-Mediated Antimicrobial Photodynamic Therapy in Dentistry: A Systematic Review of Applications Against Oral Biofilms and Infections
by Radosław Turski, Maciej Dobrzyński, Aleksandra Warakomska, Magdalena Pietrzko, Iwona Gregorczyk-Maga, Dariusz Skaba and Rafał Wiench
Pharmaceutics 2026, 18(4), 491; https://doi.org/10.3390/pharmaceutics18040491 - 16 Apr 2026
Abstract
Background: Oral biofilms are a major etiological factor in dental caries, periodontal disease, peri-implantitis, and endodontic infections. Increasing antimicrobial resistance and the limitations of conventional therapies have intensified interest in antimicrobial photodynamic therapy (aPDT). Hypericin, a natural photosensitizer derived from Hypericum perforatum, [...] Read more.
Background: Oral biofilms are a major etiological factor in dental caries, periodontal disease, peri-implantitis, and endodontic infections. Increasing antimicrobial resistance and the limitations of conventional therapies have intensified interest in antimicrobial photodynamic therapy (aPDT). Hypericin, a natural photosensitizer derived from Hypericum perforatum, demonstrates potent reactive oxygen species generation and broad antimicrobial activity; however, its dental applications remain insufficiently synthesized. Objective: To systematically evaluate the antimicrobial efficacy, treatment parameters, safety, and clinical potential of hypericin-mediated aPDT against oral biofilms and infections in dentistry. Methods: This systematic review was conducted according to PRISMA 2020 and registered in PROSPERO CRD42024617727. Electronic searches of PubMed/MEDLINE, Embase, Scopus, and the Cochrane Library (January 2010 to December 2025) were performed. Studies assessing hypericin-mediated aPDT in oral or dental contexts were included. Methodological quality was evaluated using a predefined nine-domain risk-of-bias tool. Results: Eleven studies met the inclusion criteria. Hypericin-mediated aPDT demonstrated strong antimicrobial effects, achieving up to 99% planktonic inactivation and significant biofilm reduction across bacterial and fungal species. Activity was particularly pronounced against Gram-positive organisms, including Staphylococcus aureus and Enterococcus faecalis. However, efficacy against mature biofilms was variable and often dependent on formulation and irradiation parameters. Most studies showed moderate methodological quality, with frequent deficiencies in reporting light calibration and dosimetry. Advanced delivery systems, including liposomal and nanoparticle formulations, improved photodynamic performance. Conclusions: Hypericin-mediated aPDT shows promising antimicrobial activity against oral pathogens and biofilms, with favorable selectivity and safety profiles. Nevertheless, the evidence remains predominantly preclinical and heterogeneous. Standardized protocols and well-designed clinical trials are required before routine dental implementation can be recommended. Full article
(This article belongs to the Section Clinical Pharmaceutics)
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36 pages, 7468 KB  
Review
Biochar-Driven Synergistic Adsorption and Catalytic Degradation of Triazine Herbicides in Aquatic Systems: Mechanisms, Pathways, and Sustainable Water Remediation
by Haoming Sun and Yuan Liang
Processes 2026, 14(8), 1270; https://doi.org/10.3390/pr14081270 - 16 Apr 2026
Viewed by 40
Abstract
In recent decades, triazine herbicides (THs), one of the most widely used agrochemicals, have been extensively applied to enhance crop yields. However, their persistent nature and high mobility have resulted in pervasive contamination of aquatic ecosystems, posing significant risks to non-target organisms and [...] Read more.
In recent decades, triazine herbicides (THs), one of the most widely used agrochemicals, have been extensively applied to enhance crop yields. However, their persistent nature and high mobility have resulted in pervasive contamination of aquatic ecosystems, posing significant risks to non-target organisms and human health through bioaccumulation and endocrine disruption. Addressing THs pollution in water bodies has thus emerged as a critical environmental challenge. This study reviews the efficacy of biochar, a carbon-rich material derived from biomass pyrolysis, for TH removal due to its high surface area, hierarchical porosity, and tunable surface functionality. The maximum reported adsorption capacities are up to 260.5 mg·g−1; with degradation efficiencies, they can exceed 99.5% in advanced oxidation systems. Mechanistic investigations reveal that TH removal primarily involves π–π interactions, hydrogen bonding, pore filling, and electrostatic attraction during adsorption, while degradation proceeds via radical pathways (e.g., •OH, SO4•−) and nonradical routes (e.g., 1O2, direct electron transfer) in processes such as persulfate activation, photocatalysis, and Fenton-like reactions. By analyzing degradation intermediates and pathways, this review underscores the necessity of coupling adsorption with advanced oxidation to achieve complete mineralization and mitigate secondary ecological risks. Furthermore, it emphasizes the importance of tailoring biochar’s physicochemical properties through feedstock selection, pyrolysis conditions, and chemical modifications to optimize THs’ removal performance. This work advocates for the integration of biochar-based technologies into sustainable water treatment frameworks, aligning with carbon neutrality goals and circular economy principles. Future research should prioritize scalable synthesis methods, long-term stability assessments, and field-scale validations to translate laboratory insights into practical solutions for safeguarding global water resources. However, realizing this potential requires that we overcome challenges related to matrix interference, catalyst deactivation, and incomplete mineralization, which are often overlooked in laboratory-scale studies. Full article
(This article belongs to the Special Issue Environmental Protection and Remediation Processes)
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16 pages, 7426 KB  
Article
Mg Doping Gradient Engineering by MOCVD for Threshold Voltage Enhancement in Si-Based p-GaN E-Mode HEMTs
by Changyao Chen, Shuhan Zhang, Qian Fan, Xianfeng Ni and Xing Gu
Coatings 2026, 16(4), 476; https://doi.org/10.3390/coatings16040476 - 16 Apr 2026
Viewed by 58
Abstract
The threshold voltage (Vth) of p-GaN gate enhancement-mode (E-mode) high electron mobility transistors (HEMTs) on silicon substrates grown by metal–organic chemical vapor deposition (MOCVD) is often limited to 1.0–1.5 V. Apart from the low Mg acceptor activation rate, the non-uniform vertical Mg distribution [...] Read more.
The threshold voltage (Vth) of p-GaN gate enhancement-mode (E-mode) high electron mobility transistors (HEMTs) on silicon substrates grown by metal–organic chemical vapor deposition (MOCVD) is often limited to 1.0–1.5 V. Apart from the low Mg acceptor activation rate, the non-uniform vertical Mg distribution in thin p-GaN layers is also a key bottleneck limiting Vth. This work reveals that the vertical distribution (not only magnitude) of Mg doping fundamentally influences Vth by modulating the charge centroid and electric field coupling to the heterointerface. Through bis(cyclopentadienyl)magnesium (Cp2Mg) flow modulation, surfactant-assisted growth, and growth rate adjustment, the vertical Mg doping uniformity within the 80 nm p-GaN layer was improved while effectively suppressing Mg out-diffusion. A short-cycle gate-first self-aligned process was used to fabricate the devices, and the results showed that the improved Mg vertical distribution led to a significant Vth enhancement by 0.75 V. Technology Computer-Aided Design (TCAD) simulations further demonstrated that the uniform doping profile builds a stronger negative space charge field beneath the gate, raising the energy band and increasing Vth. This work not only presents practical strategies, but also establishes a direct physical link between vertical Mg doping distribution and Vth in Si-based E-mode HEMTs. Full article
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14 pages, 1572 KB  
Article
Solution-Processable Near-Infrared-Absorbing Dye: Thiophene-Substituted N-Phenylphenothiazine Radical Cations for Stable Thin Films
by Masafumi Yano, Kengo Sakai, Minami Ueda, Koichi Mitsudo and Yukiyasu Kashiwagi
Colorants 2026, 5(2), 14; https://doi.org/10.3390/colorants5020014 - 16 Apr 2026
Viewed by 57
Abstract
We report a π-extended N-phenylphenothiazine dye bearing thiophene substituents, designed to address the practical compromise between long-wavelength near-infrared (NIR) absorption and the isolability of a stable radical cation state. The target compound was synthesized via Suzuki–Miyaura cross-coupling and exhibited good solubility in [...] Read more.
We report a π-extended N-phenylphenothiazine dye bearing thiophene substituents, designed to address the practical compromise between long-wavelength near-infrared (NIR) absorption and the isolability of a stable radical cation state. The target compound was synthesized via Suzuki–Miyaura cross-coupling and exhibited good solubility in common organic solvents. Cyclic voltammetry in dichloromethane showed a reversible one-electron oxidation at E0 = 0.19 V vs. Fc/Fc+. Chemical oxidation afforded the corresponding radical cation, which showed an intense NIR absorption maximum at 910 nm. DFT calculations support thiophene-induced narrowing of the HOMO–SOMO gap and predict a pronounced bathochromic shift of the main absorption band. The radical cation was isolated as a stable PF6 salt and readily processed into spin-coated films, which retained strong NIR absorption and remained stable for months under ambient conditions. Full article
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16 pages, 2134 KB  
Article
Microplastic Transport in Buckwheat Root-Inspired Microfluidic Structures: Microfluidic and Numerical Analysis
by Skaistė Dreskinienė, Monika Vilkienė, Gintarė Šidlauskaitė, Julija Pupeikė, Vykintė Trakšelytė, Paulius Vilkinis, Aistė Tilvikaitė and Justas Šereika
Plants 2026, 15(8), 1211; https://doi.org/10.3390/plants15081211 - 15 Apr 2026
Viewed by 190
Abstract
Microplastics released from synthetic textiles are increasingly recognized as an important source of environmental contamination and a potential pathway of their entry into soil–plant systems. This study quantified microfibre release from warp-knitted polyester fabric during domestic washing and investigated the migration behaviour of [...] Read more.
Microplastics released from synthetic textiles are increasingly recognized as an important source of environmental contamination and a potential pathway of their entry into soil–plant systems. This study quantified microfibre release from warp-knitted polyester fabric during domestic washing and investigated the migration behaviour of microplastics within root epidermis-like structures using a combined experimental and numerical approach. Microfibre emission was determined gravimetrically according to ISO 4484-1:2023. The average release per washing cycle was 0.6 ± 0.5 g of microfibres per kilogram of polyester textile. Raman spectroscopy and differential scanning calorimetry analysis confirmed that the released particles consisted of polyethylene terephthalate. Scanning electron microscopy of buckwheat (Fagopyrum esculentum) roots revealed a well-defined epidermal and cortical tissue organization, which served as a basis for designing simplified epidermis-inspired microchannel geometries. Numerical simulations and microfluidic experiments showed that microplastics predominantly follow streamline-oriented pathways under laminar flow conditions. However, particle accumulation can induce localized clogging within pore-like structures, modifying flow pathways and redirecting particle transport. These results indicate that root epidermal tissues may function as a partial filtration barrier that restricts the transport of larger microplastics while allowing smaller particles to migrate through outer root layers. Full article
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16 pages, 457 KB  
Article
Antibiotic Use in the Emergency Department: A Retrospective Study in Indonesia
by Ikhwan Yuda Kusuma, Ria Benkő, Erika Piroska Papfalvi, Ni Made Amelia Ratnata Dewi, Fiqih Nurkholis, Róbert Nacsa, Dezső Csupor and Mária Matuz
Antibiotics 2026, 15(4), 401; https://doi.org/10.3390/antibiotics15040401 - 15 Apr 2026
Viewed by 240
Abstract
Background: Antimicrobial resistance (AMR) is a global health threat arising from inappropriate antibiotic use. Data on the prescription of antibiotics in emergency departments (EDs), critical care points for infection management, are limited. Objective: This study aimed to assess systemic antibiotic use in an [...] Read more.
Background: Antimicrobial resistance (AMR) is a global health threat arising from inappropriate antibiotic use. Data on the prescription of antibiotics in emergency departments (EDs), critical care points for infection management, are limited. Objective: This study aimed to assess systemic antibiotic use in an Indonesian ED. Methods: This retrospective observational study was conducted in the Cilacap Teaching Hospital ED in 2022. Data, including patient demographics and systemic antibiotic prescription details (World Health Organization Anatomical Therapeutic Chemical (WHO ATC): J01) were extracted from electronic medical records. Antibiotic use was analyzed according to age groups (children [0–14 years], adults [15–64 years], and the elderly [≥65 years]), administration route, and the World Health Organization Access, Watch, and Reserve classification. Results: Among all ED visits during the study period, 52.1% (14,396/27,640) received systemic antibiotics, and adults comprised 68.5% (9861/14,396) of antibiotic-exposed cases. Cephalosporins were the most frequently prescribed antibiotics in all age groups (42.4–50.9%). Penicillins were more frequently prescribed in children (29.9%) than in adults (10.0%) and the elderly (6.6%), whereas fluoroquinolones were more commonly prescribed in the elderly (21.1%) than in adults (16.2%) and children (3.8%). Watch-class antibiotics, comprising 63.9% of all prescriptions, were commonly prescribed in the elderly (71.9%). Oral route was the predominant form (65.8%), particularly in children (76.5%). The most frequently prescribed antibiotics differed across age groups, with amoxicillin followed by cefixime in children, and cefixime followed by ceftriaxone in both adults and the elderly. Conclusions: This study showed high antibiotic exposure and identified age-related differences in antibiotic prescribing, and patterns that warrant further evaluation within antimicrobial stewardship frameworks, to optimize antibiotic use and mitigate AMR. Full article
(This article belongs to the Section Antibiotics Use and Antimicrobial Stewardship)
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27 pages, 5849 KB  
Article
Synergistic Enhancement of Polymer–Cement Waterproof Coatings by Silane-Functionalized Cellulose Nanofibril
by Zizheng Wang, Kexin Xu, Xiaopeng Li, Qin Wang, Jian Wang, Sifan Zhao, Weidong Yang, Fanchao Zeng and Zhining Sun
Materials 2026, 19(8), 1583; https://doi.org/10.3390/ma19081583 - 15 Apr 2026
Viewed by 213
Abstract
To enhance the mechanical properties and waterproof performance of polymer–cement (JS) waterproof coatings, cellulose nanofibrils (CNFs) were surface-modified using vinyltriethoxysilane (VTES). The modified cellulose nanofibrils (m-CNFs) were characterized by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) analysis, and energy-dispersive X-ray spectroscopy [...] Read more.
To enhance the mechanical properties and waterproof performance of polymer–cement (JS) waterproof coatings, cellulose nanofibrils (CNFs) were surface-modified using vinyltriethoxysilane (VTES). The modified cellulose nanofibrils (m-CNFs) were characterized by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) analysis, and energy-dispersive X-ray spectroscopy (EDS). JS waterproof coatings incorporating m-CNFs were subsequently prepared. The performance and mechanism were systematically evaluated using the tensile strength, bonding strength, water absorption, contact angle, permeability test, durability test, scanning electron microscopy, Brunauer–Emmett–Teller (BET) and atomic force microscopy (AFM). The results indicated that the coating exhibited optimal performance when 1 wt% m-CNFs were incorporated. Under this condition, the tensile strength and bonding strength increased by 33.8% and 9.8%, respectively, while the 7-day water absorption decreased by 72.9%. The contact angle reached 97.1°, and the durability of the coating was also improved. Moreover, the amphiphilic nature introduced by silane modification effectively improved the interfacial adhesion between the organic and inorganic phases within the coating. In addition, due to their water absorption capacity, m-CNFs fill the micropores of the coating during the curing process and produce an internal curing effect, thereby reducing the porosity of the material. As a result of these synergistic effects, the mechanical strength and hydrophobicity of the JS waterproof coating are significantly enhanced. This study expands the application of CNFs, a sustainable nanomaterial, in building waterproofing materials. Full article
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11 pages, 558 KB  
Communication
Internal Benchmarking of Semi-Empirical Methods: Bromine-Containing Crystals as a Sensitive Test Case
by Ilona A. Isupova and Denis A. Rychkov
Molecules 2026, 31(8), 1288; https://doi.org/10.3390/molecules31081288 - 15 Apr 2026
Viewed by 239
Abstract
Selecting appropriate computational methods for organic crystals becomes particularly challenging for systems containing heavy halogens like bromine, whose complex electronic structures and diverse non-covalent interactions challenge approximate methods. Here we benchmark periodic DFT (PBE-D3BJ), CrystalExplorer (CE17/CE21), DFTB3-D3BJ, and PM7 against experimental stability data [...] Read more.
Selecting appropriate computational methods for organic crystals becomes particularly challenging for systems containing heavy halogens like bromine, whose complex electronic structures and diverse non-covalent interactions challenge approximate methods. Here we benchmark periodic DFT (PBE-D3BJ), CrystalExplorer (CE17/CE21), DFTB3-D3BJ, and PM7 against experimental stability data for 14 chlorine- and bromine-containing polymorphs across six CSD families. Chlorine systems show method-consistent performance, but bromine introduces large lattice energy variations (>10 kJ/mol) and, in several cases, qualitatively wrong stability rankings. Crucially, low mean absolute errors do not ensure correct thermodynamic ordering, and no semi-empirical method proves universally reliable for bromine. Only PBE-D3BJ achieves perfect experimental agreement. These results position bromine-containing crystals as exceptionally sensitive benchmarks and emphasize internal validation against experiment or reference DFT as essential before large-scale studies—particularly timely as machine-learning potentials emerge. Full article
(This article belongs to the Special Issue Crystal and Molecular Structure: Theory and Application)
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21 pages, 3597 KB  
Article
Interfacial Organization in CuO-Based Nanobiocatalysts for Cellulose Saccharification: Influence of Enzyme Loading on Catalytic Behavior
by Naiara Jacinta Clerici, Ryan dos Santos Silva, Daniel Tibério Ferreira, Fabio Patrício Sanchez Vera, Maria Ismenia Sodero Toledo Faria, Júlio César dos Santos and Sílvio Silvério da Silva
Processes 2026, 14(8), 1254; https://doi.org/10.3390/pr14081254 - 15 Apr 2026
Viewed by 226
Abstract
The enzymatic saccharification of cellulose remains a key step in biomass conversion processes, often influenced by enzyme stability, distribution, and accessibility at solid–liquid interfaces. Immobilization of cellulolytic enzymes on nanostructured supports has been proposed as a strategy to modulate catalytic behavior; however, the [...] Read more.
The enzymatic saccharification of cellulose remains a key step in biomass conversion processes, often influenced by enzyme stability, distribution, and accessibility at solid–liquid interfaces. Immobilization of cellulolytic enzymes on nanostructured supports has been proposed as a strategy to modulate catalytic behavior; however, the relationship between enzyme loading and catalytic response remains insufficiently understood. In this study, CuO-based nanobiocatalysts were prepared through controlled cellulase immobilization and systematically evaluated under defined experimental conditions. Structural and physicochemical characterization was performed using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and integrated thermal analysis (TGA–DTG–DSC), enabling a comparative assessment of the analyzed systems. SEM analysis showed that the average particle diameter increased from 39.5 ± 14.8 nm (CuO nanoparticles) to 95.6 ± 21.8 nm (NPI10), 106.6 ± 27.7 nm (NPI15), and 113.5 ± 23.1 nm (NPI20), indicating progressive variations in particle organization with increasing enzyme loading. Catalytic performance was evaluated through enzymatic hydrolysis of cellulose filter paper as a model substrate, with products quantified by HPLC at a representative reaction time. The system prepared at lower enzyme loading (NPI10) exhibited product formation comparable to that of the free enzyme, with apparent average glucose formation values of 1.054 and 1.047 mg·mL−1·h−1, respectively. In contrast, higher immobilization levels were associated with reduced catalytic output. Across all systems, glucose was the predominant product, with negligible accumulation of intermediate oligomers under the evaluated conditions. These results indicate that increasing enzyme loading does not correspond to proportional increases in product formation and highlight the influence of enzyme distribution and accessibility within the system. The combined structural and catalytic observations provide a controlled framework for evaluating how immobilization conditions influence system behavior in nanobiocatalytic systems. Full article
(This article belongs to the Special Issue Advanced Biofuel Production Processes and Technologies)
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Proceeding Paper
Electronic Nose-Based Classification of Honey Brands Using Extreme Gradient-Boosted Decision Tree
by Mark Jasper R. Iglesias, Xandre Adrian M. Nicolas and Meo Vincent C. Caya
Eng. Proc. 2026, 134(1), 52; https://doi.org/10.3390/engproc2026134052 - 15 Apr 2026
Viewed by 148
Abstract
Honey is one of the most valued natural food products, yet it remains highly vulnerable to fraud through mislabeling and adulteration, practices that mislead consumers and compromise food safety. We develop a low-cost and portable electronic nose (e-nose) system for classifying locally available [...] Read more.
Honey is one of the most valued natural food products, yet it remains highly vulnerable to fraud through mislabeling and adulteration, practices that mislead consumers and compromise food safety. We develop a low-cost and portable electronic nose (e-nose) system for classifying locally available honey brands in the Philippines. The system integrates an array of eight MQ gas sensors to detect volatile organic compounds (VOCs), with an Arduino Mega 2560 handling data acquisition and a Raspberry Pi 5 executing data processing and classification. An Extreme Gradient-Boosted Decision Tree (XGBoost) algorithm was applied to analyze the VOC profiles of three honey brands, each with 38 samples, resulting in a total dataset of 114 samples. The dataset was divided into training, testing, and validation sets to assess the system’s classifying and predictive performance, with accuracy evaluated using a 3 × 3 confusion matrix. The results showed that the system effectively distinguished between honey brands, achieving a validation accuracy of 87.50%, corresponding to 21 out of 24 correctly identified validation trials. Full article
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