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Supramolecular force-driven non-fullerene acceptors as an electron-transporting layer for efficient inverted perovskite solar cells
Bioinformatics analysis and validation of novel biomarkers and competitive endogenous RNA networks involved in pyroptosis in diabetic nephropathy
Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols
An enhanced mechanism is proposed for the large-amplitude-motion-induced parity-violating frequency by integrating the exact quantum dynamics method with the relativistic electronic structure theory. The torsional wavefunctions and parity-violating (PV) frequency shifts are obtained by using the exact quantum dynamics method. The potential energy curve and PV energy along the torsional coordinates are calculated using the extended atomic mean-field two-component Hamiltonian. The predicted PV frequency shift for the torsional transition of CFClBrOH is ∼100 times larger than that of the conventional C–F stretching mode of CHFClBr. The maximum PV frequency shift (3.2 Hz) is obtained in the CHBrIOH molecule.
Multi-axis robotic forceps with decoupled pneumatic actuation and force sensing for cochlear implantation
Performance of homozygosity by descent in two mice lines divergently selected for birth weight environmental variability
Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot <i>G</i>0<i>W</i>0 calculation of chalcopyrite semiconductors
The accuracy of quasiparticle corrections in a single-shot G0W0 calculation relies heavily on the preceding eigensystem of density functional theory (DFT). An incorrect energy spectrum obtained from the DFT calculation can result in an inaccurate quasiparticle G0W0 bandgap. This study explicitly investigates the bandgaps of chalcopyrite semiconductors within G0W0, considering various DFT approximations, including semilocal, hybrid, and nonempirical screened dielectric-dependent hybrid (DDH) as the starting point for G0W0 calculation. The superiority of G0W0 on top of screened DDH is evident in achieving highly accurate bandgaps for chalcopyrite semiconductors. In addition, when the Bethe–Salpeter equation is solved, the optical absorption spectra derived from these calculations are remarkably precise. This study demonstrates that nonempirical G0W0@DDH serves as a cost-effective and precise tool for various applications related to chalcopyrite semiconductors, particularly in cases where a self-consistent GW (scGW) calculation is challenging.
Advancing adoptability and sustainability of digital prediction tools for climate-sensitive infectious disease prevention and control
Abstract Few forecasting models have been translated into digital prediction tools for prevention and control of climate-sensitive infectious diseases. We propose a 3-U (useful, usable, and used) research framework for advancing the adoptability and sustainability of these tools. We make recommendations for 1) developing a tool with a high level of accuracy and sufficient lead time to permit effective proactive interventions (useful); 2) conducting a needs assessment to ensure that a tool meets the needs of end-users (usable); and 3) demonstrating the efficacy and cost-effectiveness of a tool to secure its adoption into routine surveillance and response systems (used).
Unveiling chaos and stability in advection diffusion reaction systems via advanced dynamical and sensitivity analysis
Size dependence of the ion pairing preferences investigated by free energy calculations
We calculate pairing free energies for a series of model monovalent ion pairs with equal sizes spanning a large radius range in the aqueous solution. Thermodynamic analysis reveals that the ion pairing strength displays an initial decrease in a nearly linear fashion followed by a significant enhancement at a relatively slower rate as the ion size gradually increases, resulting in the weakest pairing preference for ions with intermediate size. The free energy decomposition illustrates that the ion pairing is jointly governed by a delicate balance of the favorable ion–ion interaction term and the repulsive solvent-induced contribution, with their compensation leading to a small pairing free energy. The dependence of this substantial compensation on the ion size actually dominates the ion pairing strength and the magnitude of the free energy, which accounts for the occurrence of the less association between the intermediate-size ions. Estimation of van der Waals and electrostatic free energies highlights the importance of attractive dispersion forces in determining the shape of the potential of mean force, specifically for large ions with less favorable interaction with water molecules than the water–water interactions. In addition, the effect of varying the cation size on the decreased pairing preference surpasses that of altering the anion size. Our study significantly enhances our understanding of the empirical rule of matching ion size for predicting ion pairing preferences in aqueous solutions.
7SL RNA and signal recognition particle orchestrate a global cellular response to acute thermal stress
Oral health of nursing home residents in Flanders, Belgium, and its associated factors
Local dynamics drive the C–CX3 (X = H and F) bond photodissociation in acetylacetones
The primary photodissociation events of acetylacetone and its fluorinated analogs reveal that the translational energy distribution profiles of the CH3 and CF3 radicals follow a barrier-impulsive model for the C–C bond cleavage. Analysis based on the one-dimensional potential energy surfaces in the T1 state, as well as dynamics simulations using on-the-fly semi-empirical potentials, suggest that the C–C bond cleavage proximal to the OH group, in general, is accompanied by proton migration. Interestingly, the near identical fragment translational energy distribution profiles of CH3 radical release from acetylacetone and trifluoroacetylacetone, as well as CF3 radical release from trifluoroacetylacetone and hexafluoroacetylacetone, suggest that the dynamics of formation of CH3/CF3 radicals in acetylacetones appears to be independent of the nature of the substituent on the other end of the molecule. In the case of acetylacetones, the C–C bond cleavage is governed by the local intramolecular vibrational redistribution along the complex reaction coordinate, which appears to be statistical for CF3 release and non-statistical for CH3 release; however, it remains non-statistical over the entire molecular framework.
Excellent energy storage properties in lead-free ferroelectric ceramics via heterogeneous structure design
Abstract Dielectric capacitors with ultrahigh power density have emerged as promising candidates for essential energy storage components in electronic and electrical systems. They enable enhanced integration, miniaturization, and lightweight design. However, the development of dielectric materials for cutting-edge energy storage applications has been significantly limited by their low recoverable energy storage density ( W rec ) and energy efficiency ( η ), especially at moderate electric fields. In this study, we fabricated 0.85K 0.5 Na 0.5 NbO 3 -0.15Sr 0.7 Nd 0.2 ZrO 3 ceramics with an outstanding energy storage performance ( W rec ~ 7 J cm − 3 , η ~ 92% at 500 kV cm − 1 ; W rec ~ 14 J cm − 3 , η ~ 89% at 760 kV cm − 1 ). The exceptional energy storage performance can be primarily attributed to the heterogeneous structure, where orthorhombic and tetragonal polar nanoregions are embedded in a cubic matrix. This work provides a good paradigm for designing dielectric materials with ultrahigh energy storage density and excellent energy efficiency at a moderate applied electric field, aligning with the stringent demands for advanced energy storage applications.
Tuberculosis treatment success rate and its predictors among TB HIV co-infected patients in East and North Eastern Uganda
Applications of machine learning in predicting rut depth in off-road environments
The prognostic effect and mechanism of erysipelas in cancer-associated lymphedema
A unique AI-based tool for automated segmentation of pulp cavity structures in maxillary premolars on CBCT
Abstract To develop and validate an artificial intelligence (AI)-driven tool for the automatic segmentation of pulp cavity structures in maxillary premolars teeth on cone-beam computed tomography (CBCT). One hundred and eleven CBCT scans were divided into training (n = 55), validation (n = 14), and testing (n = 42) sets, with manual segmentation serving as the ground truth. The AI tool automatically segmented the testing dataset, with errors corrected by an operator to create refined 3D (R-AI) models. The overall AI performance was assessed by comparing AI and R-AI models, and thirty percent of the test sample was manually segmented to compare AI and human performance. Time-efficiency of each method was recorded in seconds (s). Statistical analysis included independent and paired t-tests to evaluate the effect of tooth type on accuracy metrics and AI versus manual segmentation. One-way ANOVA with Tukey’s post hoc test was used for time efficiency analysis. A 5% significance level was used for all analyses.The AI tool demonstrated excellent performance with Dice similarity coefficients (DSC) ranging from 88% ± 7 to 93% ± 3 and 95% Hausdorff distances (HD) from 0.13 ± 0.06 to 0.16 ± 0.06 mm. Automated segmentation of maxillary second premolars performed slightly better than that of maxillary first premolars in terms of intersection over union (p = 0.005), DSC (p = 0.008), recall (p = 0.008), precision (p = 0.02), and 95% HD (p = 0.04). The AI-based approach showed higher recall (p = 0.04), accuracy (p = 0.01), and lower 95% HD than manual segmentation (p < 0.001). AI segmentation (42.8 ± 8.4 s) was 75 times faster than manual segmentation (3218.7 ± 692.2 s) (p < 0.001). The AI tool proved highly accurate and time-efficient, surpassing human expert performance.