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Aluminum nitride (AlN) is an ultrawide-bandgap semiconductor whose large intrinsic band gap limits low-energy interband optical absorption. This work compares Ce substitution at the Al site, C substitution at the N site, and Ce-C co-substitution in wurtzite AlN to clarify how Ce 4f/5d states and C 2p states modify the local structure, band-edge electronic states, and optical response. Among five neutral CeAl-CN configurations considered in a 2 × 2 × 2 supercell, the nearest-neighbor Ce-C pair has the lowest total energy, with the other configurations lying 6.6-17.7 meV higher. The selected Ce-C pair also has a negative binding energy of -3.26 eV relative to the corresponding isolated single-substitution reference supercells. Structural relaxation shows lattice expansion after substitution, with the largest volume increase of 7.93% obtained for AlN:Ce-C. The calculated band gap of intrinsic AlN is 4.19 eV, whereas the effective electronic gaps of AlN:C, AlN:Ce, and AlN:Ce-C are 3.59, 2.18, and 2.04 eV, respectively. Since AlN:Ce-C is only 0.14 eV smaller in effective gap than AlN:Ce, the role of Ce-C co-substitution is interpreted mainly through defect-pair energetics, orbital redistribution, and local population changes rather than as a large additional band-gap narrowing. DOS/PDOS and population analyses show that C 2p states mainly modify the occupied valence-edge region, Ce 4f/5d states contribute near the band-edge and conduction-band regions, and Ce-C co-substitution induces finite spin population on C together with a nonzero Ce-C bond population. The scissors-corrected optical spectra show increased low-frequency dielectric and refractive responses, with ε₁(0)/n(0) changing from 3.805/1.951 for intrinsic AlN to 4.449/2.109 for AlN:Ce-C, while AlN:C gives the largest low-frequency values of 4.530/2.128. Additional low-energy interband absorption and attenuation features appear especially in AlN:C and AlN:Ce-C, associated with defect-related transitions involving C 2p and Ce-related states. These changes are interpreted as calculated interband optical-response redistribution within the present neutral-defect supercell framework, not as direct evidence of device-level optoelectronic performance. First-principles calculations were performed using the CASTEP module in Materials Studio. The exchange-correlation interaction was described using the generalized gradient approximation with the Perdew-Burke-Ernzerhof functional, and on-the-fly-generated ultrasoft pseudopotentials were employed. Intrinsic AlN, AlN:Ce, AlN:C, and AlN:Ce-C were constructed from a fully relaxed 2 × 2 × 2 wurtzite AlN supercell containing 32 atoms. Single-doped models were constructed by replacing one Al or one N atom, corresponding to 6.25% substitution on the relevant sublattice. The co-doped model contains one CeAl-CN pair, corresponding to xCe = yC = 0.0625 in Al1-xCexN1-yCy, or a combined sublattice substitution level of 12.5%. A plane-wave cutoff energy of 700 eV and a 4 × 4 × 3 k-point mesh were used. Intrinsic AlN was calculated using non-spin-polarized GGA-PBE, C-doped AlN using spin-polarized GGA-PBE, and the Ce-containing systems using spin-polarized GGA-PBE + U. A Hubbard U correction of 5 eV was applied only to the Ce 4f orbitals. Band structures, TDOS/PDOS, Mulliken and Hirshfeld population analyses, representative bond populations, and optical properties were calculated. The dielectric function, complex refractive index, absorption coefficient, and reflectivity were obtained within the linear-response framework using a 2.01 eV scissors correction only for optical-property calculations.

Both glucagon-like peptide-1 (GLP-1) receptor agonists and bariatric surgery (BS) are interventions that result in weight loss prior to total knee arthroplasty (TKA). We sought to compare 90-day postoperative complications between TKA patients with a history of GLP-1 use versus those who underwent BS prior to TKA. Patients undergoing primary TKA for osteoarthritis from 2005 to 2025 were identified from the TriNetX Research Network. Patients who underwent BS 6 months to 1 year prior to TKA were propensity score-matched 1:1 to patients who initiated GLP-1 therapy during this same time period based on age, sex, race, chronic kidney disease, rheumatoid arthritis, hypertension, heart disease, diabetes and body mass index (BMI) measured 6 weeks prior to weight-loss intervention. A total of 1650 patients were included in each cohort with 90-day follow-up. The risk of various 90-day complications associated with each weight-loss intervention was compared utilizing univariate analyses. Rates of individual medical and surgical complications were largely comparable between cohorts; however, compared with the BS group, the GLP-1 cohort had significantly lower rates of deep vein thrombosis/pulmonary embolus (2.18% vs. 4.42%, p&#x2009;<&#x2009;0.001), transfusion (0.30% vs. 1.03%, p&#x2009;=&#x2009;0.016), any surgical complication (1.64% vs. 3.45%, p&#x2009;=&#x2009;0.001), any medical complication (9.09% vs. 12.30%, p&#x2009;=&#x2009;0.003) and readmission/emergency department visit (21.33% vs. 25.33%, p&#x2009;=&#x2009;0.007). Compared to obese controls without intervention prior to TKA, both the BS and GLP-1 cohorts had comparable rates of all medical and surgical complications. There were largely comparable rates of complications between patients who underwent BS and those who initiated GLP-1 agonists prior to TKA, although GLP-1 use was associated with lower rates of select complications. Patients who choose GLP-1 agonists or BS can expect similar complication rates and comparable outcomes relative to obese patients who elect for no preoperative intervention prior to TKA. Level III, retrospective cohort study.

Brown seaweeds, such as Padina sp., are reported to have significant potential for industrial applications due to their rich content of bioactive compounds. Despite their importance, they are not widely utilised due to insufficient biomass availability and are largely uncultivable because of their complex reproductive cycle. Hence, omics-based studies can provide a platform for future efficient biotechnological applications. However, genomic and transcriptomic insights into these seaweed species remain largely unexplored. In this study, a complementary genome and transcriptome assembly of the brown seaweed Padina tetrastromatica was generated to elucidate the gene repertoire and transcripts. The draft genome assembly comprised approximately 256.5&#xa0;Mb across 55,222 transcripts (N50: 6,718&#xa0;bp) with less than 20% coverage, while the de novo transcriptome assembly yielded 89,735 transcripts, with 86 and 92.5% completeness in Eukaryota and Stramenopiles assembly, respectively, based on Benchmarking Universal Single-Copy Orthologs (BUSCO) analysis. Functional annotation revealed the presence of 15 transcripts encoding enzymes such as fucosyltransferases, sulfotransferases and mannitol-1-phosphate dehydrogenase related to fucoidan and mannitol biosynthesis, providing insights into the molecular framework underlying sulfated polysaccharide production. These findings contribute to understanding macroalgal carbohydrate metabolism and functional genomics and establish a resource that may support future metabolic engineering and synthetic biology efforts aimed at enhancing the production of macroalgal sugars in heterologous systems.

Caregivers of individuals with spinal cord injury (SCI) frequently assume demanding roles immediately after SCI, placing them at risk for burden, depression, and diminished well-being. Few interventions have been tailored to support caregivers during this critical initial transition period. This randomized clinical trial developed and tested the Transition Assistance Program (TAP), which provides structured telehealth support targeting caregiver psychosocial adjustment and care quality as they learn to be caregivers for the first time. The study recruited caregiver-care recipient dyads from two acute SCI units at an academic medical center and a Veterans Affairs hospital. Dyads (N&#x2009;=&#x2009;31 completing follow-up) were randomized to TAP or usual care. The TAP consisted of five sessions (one in person before discharge, four via telehealth-to-home) combining structured education, a caregiver guidebook, and supportive problem-solving. Primary outcomes - caregiving quality, depression, relationship satisfaction, and positive affect and well-being - were assessed at baseline, 2, and 4 months post-discharge. Caregivers in the TAP group reported higher caregiving quality across the two follow ups (P&#x2009;=&#x2009;.041, &#x3b7;p&#xb2;&#x2009;=&#x2009;.141), a large effect. For all other caregiver and patient outcomes, TAP participants consistently demonstrated more favorable scores with small-to-medium effect sizes, though differences did not reach statistical significance. The TAP improved caregiver-reported caregiving quality and showed promising effect sizes across multiple psychosocial outcomes. Findings support the feasibility and potential utility of telehealth-based caregiver interventions during the transition from inpatient rehabilitation to home, warranting larger-scale trials.Trial registration: ClinicalTrials.gov identifier: NCT03244098.

Despite the great success that Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations, resulting in systematic errors in ionization energies, electron affinities, band structures, and charge distributions. A recently developed localized orbital scaling correction (LOSC) method, namely, linear response LOSC (lrLOSC), addresses these challenges by incorporating a functional correction that includes the screening effect and orbital localization within the LOSC framework. The method has been shown to provide accurate descriptions of bulk systems and core-level binding energies in small molecular systems. In this work, we extend the applicability of lrLOSC to a broader range of molecular systems, spanning various sizes, with a focus on the corrections to valence orbital energies and total energies. To enable the calculation of large chemical systems, we developed an efficient implementation of lrLOSC with computational costs comparable with standard KS-DFT calculations. Numerical results show that while screening provides modest improvements for small molecules, it becomes critical for achieving high accuracy in larger molecules, from linear to three-dimensional systems. With the screening effect being well captured in a unified way, lrLOSC provides accurate descriptions for a wide range of chemical systems, including organic molecular systems of varying sizes and transition-metal oxide complexes, establishing it as a powerful tool for enhancing the reliability of computational simulations of chemical systems.

The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as the size of the molecule increases, especially if high-level coupled-cluster theory is used. Machine-learned potentials (MLPs) for large molecules and clusters offer a viable alternative to obtaining the quartic force field (QFF). Here, we report Fortran and Python software to determine the QFF and perform VPT2 calculations of energies from the MLPs. We describe this software and then apply it to H2O and protonated oxalate as the test cases. The Fortran software is applied to 21-atom aspirin using a fast MLP reported by us. Despite the fact that there are 32,509 unique cubic force constants for aspirin, the computer time to calculate them using this MLP is trivial, i.e., around 1 min. The new software provides an efficient way to calculate quantum anharmonic energies, using the established VPT2 methodology, for machine learned potentials of large molecules.

Although the TANDEM ZINC-FINGER/PLUS3 (TZP) gene family is known to regulate growth and development in Arabidopsis thaliana, its biological functions in upland cotton remain largely unknown. In this study, members of the upland cotton TZP gene family were systematically identified and analyzed at the genome-wide level. By integrating published RNA-seq data and real-time quantitative polymerase chain reaction (qRT&#x2012;PCR) assays, we identified candidate genes. Subsequently, the function of the target gene was validated using virus-induced gene silencing (VIGS) technology, and breeding and evolutionary analyses were conducted to develop molecular markers. The results revealed that 16 GhTZPs were distributed unevenly across 14 chromosomes in the upland cotton genome. An expression analysis revealed significant differences in GhTZP3 expression between early- and late-maturing cultivars. VIGS analysis demonstrated that the suppression of GhTZP3 expression significantly delayed the budding and flowering time of upland cotton. Furthermore, a single-nucleotide polymorphism (SNP) was detected within the GhTZP3 exon region, which was significantly associated with flowering time. The 'A' allele, linked to early-flowering traits, exhibited higher distribution frequencies in varieties from the northwestern inland region (NIR) and showed a gradual increase from the early-season to the modern varieties. On the basis of this variant site, a kompetitive allele-specific PCR (KASP) marker was successfully developed. In summary, these results suggest that GhTZP3 participates in regulating the flowering period of upland cotton and has undergone natural or artificial selection during variety improvement. KEY MESSAGES: Silencing of GhTZP3 delays cotton flowering, and a KASP marker was developed for a flowering-associated site within this gene.

The Trichophyton mentagrophytes complex includes pathogens of major relevance in both human and veterinary medicine. Despite growing knowledge of ITS diversity within the complex, data on circulating genotypes in animals remain scarce. We analyzed 348 T. mentagrophytes isolates obtained from companion animals in France in 2020 to describe ITS genotype distribution and assess the presence of T. indotineae and T. mentagrophytes ITS-genotype VII. Eight ITS genotypes were identified, with genotype III* largely predominant (62.4%), followed by genotypes III (22.4%) and II* (8.6%). No significant difference in genotype distribution was observed between cats and dogs. Genotype XXIV was exclusively detected in the three chinchilla isolates, while genotype XXVI-Uhrlass was identified in 17 cases. Three previously undescribed ITS genotypes were also recorded. Sequencing of tef1-&#x3b1; and tubb in a subset of isolates showed limited diversity within each ITS genotype, except for genotype III*, which exhibited several sequence variants. Mating-type analysis revealed both idiomorphs in the collection, although a single idiomorph was detected within each ITS genotype except genotype III*. Genotypes III and XXVI exhibited a restricted geographical distribution. Neither T. indotineae, T. mentagrophytes ITS-genotype VII, nor T. interdigitale ITS genotypes were identified. Our results highlight restricted genetic diversity among companion animal-derived isolates in France and support reduced genetic mixing among ITS genotypes, consistent with ongoing speciation processes within T. mentagrophytes species complex. Analysis of 348 Trichophyton mentagrophytes isolates from French companion animals revealed eight ITS genotypes, dominated by III*. No T. indotineae or T. mentagrophytes ITS- genotype VII was found. Genetic diversity and mixing were limited, supporting ongoing speciation within the complex.

This study evaluates the techno-economic and environmental performance of a sequential system based on fixed-bed column adsorption using magnesium-impregnated rice husk biochar (RHB-Mg) for nutrient removal from wastewater, coupled with a prospective assessment of its reuse as a soil amendment in irrigated rice systems. Scale-up based on laboratory data resulted in a treatment capacity of 4.32&#x2009;m3/day and a biochar requirement of 56.91&#x2009;kg/day. The system effectively reduced nitrate and phosphate concentrations below regulatory limits under continuous operation, demonstrating high adsorption performance. The techno-economic analysis over a 20-year period revealed that operational costs are primarily driven by magnesium chloride consumption, which strongly influences overall economic feasibility. Life cycle assessment (LCA) identified biochar production as the main environmental hotspot, contributing the highest impacts across multiple categories due to energy demand. Furthermore, literature-supported and LCA-based evidence indicates that the reuse of nutrient-enriched biochar could potentially reduce fertilizer demand (prospective scenario), decrease irrigation requirements, and contribute to a potential climate change benefit through carbon storage, with an estimated reduction of -1.34-kg CO2 eq per kg of RHB-Mg applied to soil. However, this stage was evaluated as a prospective scenario and was not experimentally validated. Overall, the proposed system demonstrates strong potential within a circular-economy framework; however, process optimization-particularly in reagent consumption and energy integration-is required to enhance large-scale sustainability and economic viability.

Warm monomictic maar lakes in tropical regions represent dynamic systems where thermal stratification generates strong vertical gradients in oxygen availability and redox conditions, shaping microbial community structure and function. Lake Atexcac (Puebla, Mexico) undergoes seasonal stratification and episodic whiting events that provide a framework to examine microbial responses to changing hydrodynamic conditions. In this study, we applied deep shotgun metagenomic sequencing to characterize the taxonomic composition and functional potential of microbial communities across the epilimnion, metalimnion and hypolimnion during two contrasting stratification phases: early stratification associated with a whiting event and a later, well-established stratification period.Metagenomic profiles revealed a clear vertical organization of microbial communities, with samples clustering primarily according to thermal strata and the metalimnion displaying the highest genetic differentiation. Genome-resolved analyses enabled the recovery of a large number of metagenome-assembled genomes, with marked differences in their vertical distribution between hydrodynamic phases. The recovered genomes encompassed diverse metabolic pathways related to carbon, nitrogen and sulphur transformations, reflecting the heterogeneous redox conditions along the water column. Notably, sulphur-related metabolisms were widespread across strata, and Chlorobiota-affiliated genomes and metagenomic reads were consistently detected in suboxic layers. These organisms were found to harbour diverse thiosulphate disproportionation pathways and are thought to play an important role in the sulphur cycle that has not previously been reported in this type of lacustrine system.Overall, this study provides a genome-resolved perspective on microbial diversity and metabolic potential in a stratified tropical maar lake and establishes a baseline for future comparative and process-oriented studies integrating water column and sediment microbial communities.

We present a thermodynamically consistent framework to model adsorption in flexible nanoporous materials by coupling three-dimensional classical density functional theory (cDFT) based on the SAFT-VR-Mie equation of state with the osmotic ensemble formalism. This approach enables the treatment of fluid adsorption in deformable frameworks, overcoming the rigid-host limitation of conventional cDFT descriptions. The methodology is first validated on a simplified MIL-53-type model, where adsorption isotherms and grand potential trends are shown to be in good agreement with molecular simulation data. The analysis highlights how breathing transitions and hysteresis emerge from the interplay between the fluid grand potential and the host free-energy landscape, emphasizing the critical role of the relative stability of narrow- and large-pore states and of the associated energy barriers. The framework is then applied to methane adsorption in the flexible metal-organic framework MIL-53. After minimal calibration of the fluid-framework cross-interactions, the model reproduces experimental adsorption isotherms at 300 and 213 K and captures adsorption-induced structural transitions within the osmotic description. While quantitative prediction of hysteresis remains sensitive to the assumed host free-energy profile, the present osmotic SAFT-cDFT approach provides a computationally efficient and predictive tool for investigating adsorption-deformation coupling in responsive porous materials, opening perspectives for the screening and thermodynamic analysis of flexible metal-organic frameworks.

The need for accurate, cost-effective, non-invasive screening tests for colorectal cancer (CRC) persists. Repetitive genomic elements like Long Interspersed Nuclear Element-1 (LINE-1), due to their high copy number and cancer-associated alterations, present a promising but unexplored target in stool DNA for CRC detection. In this cross-sectional study, stool DNA was extracted from 38 patients with histologically confirmed CRC and 39 healthy controls. The concentration of human DNA was quantified via quantitative PCR targeting two short LINE-1 amplicons (55-bp and 60-bp). Diagnostic performance was evaluated using ROC curve analysis to determine sensitivity, specificity, and predictive values. The concentration of stool DNA, measured by LINE-1 qPCR cycle threshold (Ct) values, was significantly higher in CRC patients compared to controls (p&#x2009;<&#x2009;0.001 for both amplicons). The 60-bp LINE-1 amplicon demonstrated superior diagnostic accuracy with an area under the ROC curve (AUC) of 0.92 (95%CI 0.85-0.98), compared to 0.83 (95%CI 0.73-0.93) for the 55-bp amplicon. At the optimal cut-off (Ct&#x2009;&#x2264;&#x2009;24.19), the 60-bp marker achieved a sensitivity of 87.0%, specificity of 78.4%, a positive predictive value (PPV) of 71.4%, and a negative predictive value (NPV) of 90.6%. The 55-bp amplicon showed higher sensitivity (95.7%) but lower specificity (59.5%). Quantitative analysis of LINE-1 repetitive elements in stool DNA, particularly using a 60-bp amplicon, demonstrates excellent diagnostic accuracy for detecting CRC. This single-marker, qPCR-based assay represents a simple and potentially low-cost non-invasive strategy, warranting further validation in large-scale screening populations and assessment of its efficacy for detecting precancerous lesions.