Browse Articles

Activating Solid-State Triplet–Triplet Annihilation Upconversion via Bulky Annihilators

OCT biomarkers as predictors of treatment interval in neovascular age-related macular degeneration treated with intravitreal aflibercept using a treat-and-extend regimen

Vertical excitation energies of embedded systems: The vertical excitation model (VEM) within polarizable QM/MM

Polarizable quantum mechanics/molecular mechanics (QM/MM) approaches based on fluctuating charges and dipoles [QM/FQ(Fμ)] are formulated within the state-specific vertical excitation model (VEM) to compute vertical excitation energies of solvated systems. This methodology overcomes the limitations of the widely used linear response (LR) approach. While LR can capture the dynamic response of the solvent to the QM transition density, it neglects the solvent reorganization that follows solute relaxation upon electronic excitation. In contrast, the VEM framework explicitly accounts for this effect. Benchmark calculations of vertical excitation energies using QM/FQ(Fμ) are reported for a representative set of solutes—acrolein, acetone, caffeine, p-nitroaniline, coumarin 153, doxorubicin, and betaine-30—comparing VEM with LR, corrected LR (cLR), and cLR2 schemes. The results reveal notable variations in solvent response, depending on the character of the electronic transition, and demonstrate that optimal accuracy can be achieved by selecting the most appropriate model for each specific system and excitation.

MetalloDock: Decoding Metalloprotein–Ligand Interactions via Physics-Aware Deep Learning for Metalloprotein Drug Discovery

Investigation of thoracico-abdominal infrared thermal imaging characteristics in patients with cervical HR-HPV infection

Coherent two-dimensional electronic-x-ray spectroscopy

Ultrafast pump–probe time resolved x-ray spectroscopy carries information on the valence-core dynamics of molecular systems. Here, a coherent two-dimensional nonlinear electronic-x-ray spectroscopy (2DEX) application is proposed in order to reveal the frequency–frequency correlations for the valence and the core transition excitations. 2DEX is in the class of extreme-cross peak correlation spectroscopy and is experimentally straightforward to measure as an adaptation of the conventional optical pump–x-ray probe technique by creating a phase-locked pulse pair of the ultrafast laser for the valence excitation. Theoretical evaluation of the coherences and populations for several applications of ultrafast valence-core spectroscopy experiments is shown. Using a response function approach, 2DEX, four wave signals are calculated and evaluated with respect to frequency separation in the electronic and x-ray ranges as well as the line shape characteristics. It is shown that stationary and oscillatory contributions to the rephasing, non-rephasing, and absorptive signals can be resolved depending on pulse shaping and phase cycling, phase matching, x-ray spectrometer, and material response parameters. Calculations are shown for examples that include the valence-core coherences for a vibrational monomer and for Frenkel and charge transfer electronic exciton states, which in the x-ray absorption near-edge structure spectral region has the potential to resolve the population and coherence contributions in the atomic localized basis.

Fe-Based Polyanionic Solid-Solution Phases as High-Power and Low-Temperature Cathodes for Sodium-Ion Batteries

The effect of infantile colic training given to parents on the neonatal infantile colic level and crying duration

Abstract Infantile colic is an important problem encountered during the first months of life. This study investigated the effect of infantile colic training provided to parents on the severity of neonatal infantile colic and the duration of crying. The research used a one-group pretest–posttest design. The study was conducted among the mothers and fathers of newborns who attended a Family Health Center between May and October 2024 and were diagnosed with infantile colic. A power analysis was conducted, and the sample consisted of 60 parents. Parents received infantile colic training in a single session, and its effectiveness was evaluated at two different times. Data were obtained via a questionnaire that included a sociodemographic form and the Infantile Colic Scale. The crying times of the newborns were recorded based on the information provided by the parents. Statistically significant differences in the Infantile Colic Scale scores were not found in mothers after the training; however, significant differences were observed in the first post-education assessment of fathers and between the parents’ first and second assessments. The mean duration of infant crying after the training was found to have a high effect size. After the training, it was found that the severity of newborn infantile colic and the duration of crying decreased. This training is an effective intervention for neonatal infantile colic.

A feminist critical discourse analysis of gender norms on Chinese social media: Empirical insights from WeChat public accounts

This study examines how gender norms are expressed and negotiated in WeChat Public Accounts using Feminist Critical Discourse Analysis (FCDA). We built a sampling frame of the ten most active gender-related accounts (June–December 2023) and screened 359 posts for relevance and analyzability. Twenty-two articles were selected for close reading. Two researchers independently coded clause- and sentence-level segments and reached agreement through discussion. Coding followed six dimensions used throughout the paper: lexical choice, modality, intertextuality, voice positioning, affective tone, and strategic silence. Four recurring themes were identified. (1) Maternal discourse and gendered discipline: texts often link women’s value to motherhood and domestic duties, combining moral language with advice on correct behavior. (2) The body and mechanisms of shame: discussions of menstruation and sexuality frequently use medical or corrective language that assigns responsibility to individual women. (3) Gender identity in cultural, legal, and policy narratives: educational, media, and policy-adjacent texts describe ideal feminine roles through procedure, quantification, and role models, which stabilize familiar expectations. (4) Resistant discourses and incremental change: some pieces re-label practices, shift speaking positions, or use humor to push back against these norms. Overall, the analysis shows how everyday textual choices can normalize gendered expectations, while limited forms of resistance also appear. The findings are bounded by the small, purposive sample and the focus on text rather than audiences or algorithms. The study provides a transparent description of patterns observed in the 22 articles and clarifies where and how resistance is articulated within them.

Evaluation of approximate lineshape theories for photosynthetic light-harvesting antennae

Modeling optical spectra of pigment–protein complexes requires accurate treatment of both excitonic and vibronic interactions. While nonperturbative approaches, such as the hierarchical equations of motion, are, in principle, numerically exact, they are computationally demanding, making the use of approximate lineshape theories appealing. However, the biases introduced by these perturbative treatments still need assessment. Here, we systematically compare methods based on cumulant expansion and successive approximations against exact calculations. Using chlorophyll dimers in the water-soluble chlorophyll-binding protein and the CP29 light-harvesting complex as test systems, we analyze absorption spectra under varying coupling strengths. Our results show that vibronic renormalization of excitonic coupling can be captured by the partially Markovian complex Redfield (cR) theory, whereas fully non-Markovian approaches are essential for reproducing the intensities of vibronic sidebands. A model that treats electronic transitions involving high-frequency vibrational modes as localized recovers many of the non-Markov and non-secular effects. We extend our analysis to fluorescence spectra, which pose more difficulties because excitonic and vibrational states are entangled before emission. While non-Markovian methods still perform better for fluorescence, their performance in reproducing vibronic sidebands is less than satisfactory. Our results allow quantifying the errors made by approximate theories and define a reliability range for spectroscopic simulations.

Neutral Electrosynthesis of Methane from Diluted CO ₂ on Dense Cu Sites Embedded Covalent Organic Frameworks

Ecological and human health risks of potentially toxic elements across land uses in a dust-prone region of Central Iran

Culture media affects accuracy of prediction of metallo-β-lactamases mediated resistance to imipenem

Metallo-β-lactamases (MBLs) hydrolyze the beta-lactam ring in beta-lactam antibiotics, rendering them ineffective. Infections caused by MBL-harboring bacteria result in higher mortality, more costs and prolonged hospital stays due to the limited treatment options. Recently, antimicrobial susceptibility testing using RPMI-1640 has been found to have more accuracy in predicting in vivo efficacy due to its zinc deficiency. We sought to expand the previous studies of accessing in vivo efficacy using zinc-limited media versus conventional media to more antimicrobial agents and MBL-producing strains. The susceptibility of isolates was determined by performing minimum inhibitory concentration (MIC) assays using traditional cation-adjusted Mueller Hinton broth (CAMHB) or zinc-limited media. In vivo outcomes were evaluated using the Galleria mellonella infection model and neutropenic mouse thigh infection model. The MICs of MBL-harboring strains decreased in zinc-limited media compared to in nutrient-rich media, suggesting susceptibility of a subset of resistant strains when tested in zinc-limited media. Notably, we observed statistically significant MICs decreasing against imipenem, which demonstrated the best efficacy among the six tested antibiotics. Additionally, the outcomes of in vivo tests in both the G. mellonella model and the mouse model were better predicted with in vitro MIC assays performing in zinc-limited media. The use of zinc-limited media may lead to increased accuracy of the prediction of in vivo efficacy of beta-lactams against MBL-harboring bacteria.

Length vs velocity gauge formulation of the frequency-dependent polarizability for 1D periodic systems at coupled cluster with single and double excitations level

This study presents the implementation of the linear response function for 1D periodic systems at the coupled cluster with single and double excitations with periodic boundary conditions level (LR-CCSD-PBC) for the calculation of the frequency-dependent electric dipole–electric dipole polarizability tensor, α(ω), using the modified velocity gauge (MVG) formalism. We compare this approach with the length gauge (LG) formalism that we presented in a previous study [Caricato et al., APL Comput. Phys. 1, 026107 (2025)] in terms of theoretical analysis and computational results. The calculations on molecular systems with large Dunning basis sets, including diffuse functions, show a smooth convergence toward the complete basis set limit (CBS) with both formalisms, but LG and MVG converge to different values when CCSD provides an incomplete treatment of electron correlation. With the small basis sets used in the PBC calculations, the difference between the gauge formalisms increases due to basis set incompleteness. For the PBC calculations on 1D periodic systems, the MVG formalism shows a faster convergence toward the thermodynamic limit with k sampling compared to LG. Furthermore, the MVG formalism provides perfect agreement between PBC and long molecular cluster models. This is not the case for LG due to the so-called missing integer issue. However, a comparison with the molecular data suggests that the LG-PBC results with the small basis set affordable in this study are closer to the CBS results than those with MVG. This study represents a further step forward in the simulation of optical response properties for solid-state materials with systematically improvable quantum mechanical methods.

Benchmark Performance of One-Step Ethylene Separation: From Optimized Crystal Synthesis to Quantitative Mixture Breakthrough Experiment and Simulation

An emoji centric approach to sarcasm detection in online discourse

Prevalence, knowledge, attitudes, and practices concerning self-medication with over-the-counter drugs among university students in Jordan: A cross-sectional study

Background The World Health Organization considers self-medication (SM) a critical global concern. SM has significant risks, including incorrect drug use, adverse reactions, misdiagnosis, and increased antibiotic resistance. The prevalence of SM is particularly high in developing countries, where students can purchase medications without medical supervision. This study investigates the prevalence of SM practices using over-the-counter (OTC) drugs and their associated predictors. Additionally, this study explores the knowledge, attitudes, and practices of university students in Jordan regarding SM. Method A cross-sectional online survey study was conducted among university students in Jordan from March to September 2024. The questionnaire was distributed among university students through online social media platforms (Facebook, WhatsApp, and Instagram). To identify predictors of SM practice among university students, binary and multiple logistic regression analyses were implemented. A Chi-squared test was used to estimate the risk of SM among students. Results Of 1,269 university students participating, 45.3% reported practicing SM. Knowledge about OTC drug safety was generally high, as most students identified the risks of combining OTC and prescription medications (83.5%) and the importance of avoiding expired drugs (95.5%). Medical students demonstrated significantly better knowledge of diseases manageable by OTC drugs and the likelihood of side effects (p < 0.001). Attitudes varied; the majority of students (71%) agreed that a doctor should be consulted before using OTC medications, pharmacists were the primary source of advice (51.2%), and antipyretics were the most commonly used medications (46.9%). Multiple logistic regression provided evidence that fifth-year students were significantly more likely to practice SM (adjusted odds ratio (aOR) = 2.38, p = 0.021). No other demographic variable was statistically associated with this practice. Conclusion Fifth-year students exhibited a significantly higher estimated risk of practicing SM compared to their peers in other academic years. This highlights the need for targeted educational interventions to promote safe SM practices. These findings highlight the need for targeted educational interventions. However, the use of self-reported data is a limitation that may introduce recall or reporting bias.

Tuning thermodynamics and electronic properties of 1-hexyl-3-methylimidazolium based organic ionic liquids with iron porphyrin

Ionic liquid–iron porphyrin (IL–FeP) complexes are systems with diverse applications, particularly in oxygen reduction reactions and the biodegradation of ionic liquids by cytochrome P450 enzymes, where FeP serves as the active site. Despite the importance of such systems, there is currently a lack of information on the conformational preference of ionic liquids binding to FeP and the influence that such binding conformations exert on the electronic properties of FeP. In addition, the role of binding interactions in facilitating biodegradation of ionic liquids is not yet fully understood. In this article, we address the knowledge gap by employing density functional theory calculations to identify the most stable structures of IL–FeP complexes. We considered four ionic liquids containing the cation 1-hexyl-3-methylimidazolium paired with acetate, methanesulfonate, ethylsulfate, and butylsulfate anions. Thermodynamic analysis of binding was supplemented with energy decomposition analysis, non-covalent interaction analysis, and natural bond orbital analysis to glean insight into the energetic factors driving binding stability. Our results reveal conformations in which one of the oxygen atoms in the anions is positioned directly above Fe, and the imidazolium ring aligns approximately parallel to the FeP plane, which are characterized by strong binding energies, irrespective of the organic anion involved. Electrostatic interactions between the IL ions and FeP play a dominant role in determining the binding conformations. The propensity to acquire an electron by an IL–FeP complex is significantly reduced when oxygen in the anion is in close proximity to Fe. These findings enhance our understanding of the fundamental interactions governing IL–FeP complexes, providing a foundation for tailoring ionic liquids for specific applications in catalysis and biodegradation.

830 nm-Excitable Triplet–Triplet Annihilation Upconversion Achieved by a Selenium-Integrated Heptamethine Cyanine Sensitizer

A low light video enhancement using interval valued intuitionistic fuzzy set with HVI space

Abstract Enhancing low-light videos is essential for applications such as surveillance, autonomous driving, and medical imaging. However, achieving effective contrast improvement remains challenging due to poor illumination, noise, and over-enhancement artifacts. To address these issues, this study presents a novel Interval-Valued Intuitionistic Fuzzy Generator (IVIFG)-based framework for low-light video enhancement. In the proposed approach, the input video is decomposed into individual frames, which are enhanced using the IVIFG model. The enhanced frames are then transformed into the HVI color space, and visually optimal frames are selected using an entropy-based criterion to preserve illumination, contrast, and perceptual color fidelity. To demonstrate practical applicability, the method is applied to a no-reference low-light video and evaluated using standard quality metrics, including entropy, AMBE, CII, NIQE, and BRISQUE. Additional validation is performed on a custom low-light traffic dataset. In both scenarios, the proposed approach is compared with conventional fuzzy methods (IFA, IVIFA+CLAHE, ANV, NIFG) and deep-learning models (Zero-DCE, Zero-DCE++, EFINet, and FlightNet). The results show that the IVIFG framework consistently outperforms existing techniques, achieving superior performance across all no-reference metrics. These findings highlight its robustness and strong potential for real-world deployment in low-light video enhancement applications.