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The quasi-classical trajectory method is a standard tool for studying gas-surface interactions. However, its purely classical treatment of molecular motion, particularly the lack of quantization of internal degrees of freedom, may limit its accuracy compared to quantum mechanical descriptions. To address this limitation, semi-classical corrections have been developed over the years, most notably Gaussian binning combined with the adiabaticity correction. This framework introduces non-uniform weighting of trajectories, grounded in semiclassical theory, to better align with quantum results. Recently, this approach was refined for H2 scattering on W(100), where adiabatic trajectories were more rigorously characterized and assigned appropriate statistical weights. In this work, we extend this analysis to H2 scattering on Pd(111), a system governed by distinct dynamical features. Our results confirm the validity of the method, providing a theoretical foundation for earlier more empirical studies. By reconciling classical and quantum perspectives, this work establishes a robust framework for investigating gas-surface interactions with improved accuracy.

Burnout among healthcare professionals has become a critical challenge for healthcare systems worldwide. Increasing workload, administrative demands, and workforce shortages have contributed to rising levels of emotional exhaustion and professional disengagement. While burnout is often approached as an individual problem, organisational factors appear to play a central role in its development and prevention. Professional autonomy has emerged as a potentially protective factor, as greater control over clinical decision-making and work organisation is associated with improved well-being and job satisfaction. However, the benefits of autonomy depend on supportive organisational environments, adequate resources, and effective leadership. Furthermore, autonomy alone cannot offset the effects of excessive workload and chronic organisational stress. This editorial discusses the relationship between professional autonomy and burnout and argues that sustainable burnout prevention requires structural organisational changes in addition to promoting professional independence.

Bimetallic ruthenium hydride complexes are important platforms for probing metal-metal cooperation and hydride-centered reactivity. Herein, we report diruthenium polyhydride complexes supported by tethered bis-cyclopentadienyl ligand L and their reactivity. The dichloride precursor LRu2(μ-Cl)2 (1) reacts with LiBsBu3H to afford the lithium-stabilized diruthenium trihydride complex LRu2(μ-H)3Li(THF) (2), which is subsequently converted to the neutral tetrahydride LRu2(μ-H)4 (3) upon protonation. Complex 3 displays notable thermal robustness and reacts with 1,3- or 1,4-cyclohexadiene to afford the same μ-η2:η2-cyclohexadiene-bridged diruthenium dihydride complex (4). In addition, oxidative transformation of 3 with CuCl2 provides access to a heteropolymetallic Ru-Cu framework [LRu2Cl]2(μ-CuCl5)2 (5) via sequential formation of LRu2(μ-Cl)2 and the mixed-valent LRu2(μ-Cl)3 (6) intermediates. This work establishes the tethered bis-Cp ligand as a versatile platform for stabilizing diruthenium hydride motifs and enabling oxidative assembly of heterometallic frameworks.

NASICON-type NaTi2(PO4)3 (NTP) cathodes hold immense promise for use in sodium-ion batteries but are fundamentally limited by their single-electron Ti4+/Ti3+ redox chemistry and intrinsically sluggish electronic conductivity. Introducing multi-electron redox centers (e.g., vanadium) is a theoretical ideal, yet this is practically hindered by a "synthetic paradox" where mismatched precursor kinetics cause severe cation segregation. Herein, we introduce a two-dimensional (2D) structural chaperone strategy, that is, utilizing a dual-transition-metal (Ti1-xVx)3C2 MXene, to translate atomic-level cationic homogeneity directly into three-dimensional (3D) Na2Ti1-xVx(PO4)3 polyanions. Beyond circumventing phase segregation, this atomic-precision synthesis triggers profound orbital reconfiguration. Strong V 3d-O 2p orbital hybridization collapses the band gap from 1.66 to 0.22 eV and reduces the Na+ migration barrier from 0.57 to 0.31 eV, establishing a synergistic electronic-ionic transport network. Consequently, structural optimization of Na2Ti0.5V0.5(PO4)3 (NTVP) transforms its sodium storage mechanism from a sluggish biphasic reaction into a highly reversible solid-solution process, unlocking sequential V3+/V4+/V5+ multi-electron redox chemistry. NTVP delivers exceptional rate capability (128 and 81 mAh g-1 at 0.05 and 10 A g-1, respectively) and enables a full-cell energy density of 248 Wh kg-1. This work enriches polyanion design, establishing a general MXene-templated platform for atomically precise multi-cation modulation.

Medications for opioid use disorder (MOUD) are underused by problem-solving court (PSC) clients, despite their treatment efficacy. Prior qualitative work suggests PSC staff make case-by-case decisions about whether clients can use MOUD, with decisions influenced by the type of MOUD desired and the presence of PSC-MOUD provider partnerships. This study tests these qualitative findings using an experimental survey. A national convenience sample of 53 PSC staff was randomly assigned 8 of 32 hypothetical vignettes with varying court client factors in a factorial online survey experiment. For each vignette, staff were asked whether their court would allow MOUD. Decision factors tested included client race, client gender, type of MOUD, history of client MOUD misuse, and whether the MOUD would come from an MOUD provider who partners with the court. Client race and gender were made to vary across surveys, while the remaining factors varied within surveys. Hierarchical ordinal modeling tested the effects of factors on decisions. PSC staff were significantly less likely (P&#x2009;<&#x2009;.05) to allow MOUD if hypothetical clients (a) were prescribed methadone rather than buprenorphine, (b) desired medication from a non-partnering treatment provider versus a partner, or (c) had a history of MOUD misuse versus no history. Findings affirm prior qualitative work indicating the PSC's relationship to the MOUD provider and MOUD type affect case-by-case PSC staff decisions about MOUD. Interventions to promote development of court-MOUD provider partnerships could help increase MOUD utilization among PSC clients. Partnerships with methadone providers might help address methadone misconceptions.

Self-interaction error (SIE) in density functional theory (DFT) leads to significant inaccuracies in the calculation of barrier heights of chemical reactions and band gaps of solid-state systems. In this work, we develop a neural-network-based exchange functional aimed at reducing SIE-related errors by training on exact exchange data. The proposed functional achieves improved accuracy in predicting barrier heights (BH) and band gaps compared with the PBE, SCAN, M06L, and revM06L functionals. In addition, tests on other quantities, including atomization energies (AE), ionization potentials (IP), and vibrational frequencies (VF), show that the developed functional also provides reliable performance for these properties.

Sc2C is a recently synthesized novel semiconducting electride characterized by electrons residing in well-defined interstitial lattice sites rather than being localized within atoms. While extensive research has been carried out to explore its novel properties, such as reversible, high-capacity hydrogen storage and electrochemical storage, existing literature lacks a precise characterization of its electronic states and thermal transport mechanism, which is a critical prerequisite for a comprehensive understanding of its electronic properties. In this work, we investigate the phonon thermal conductivity (&#x3ba;) of Sc2C by incorporating the Hubbard U correction to accurately describe its electronic structure using first-principles calculations and the linearized Boltzmann transport equation. We find that the Hubbard U correction significantly enhances &#x3ba; compared to calculations performed without it. Moreover, we unveil a key competition mechanism: while the Hubbard U correction slightly suppresses four-phonon (4ph) lifetime, it drastically increases the three-phonon (3ph) lifetime. The competition between 3ph and 4ph scattering ultimately leads to the enhanced thermal conductivity. Additionally, the in-plane &#x3ba; exhibits high sensitivity to boundary scattering at length scales below 200 nm. This work clarifies the role of electronic correlation in modulating the thermal transport properties of electride-based nanodevices.

Background Universal precautions are essential infection control measures aimed at preventing healthcare-associated infections and occupational exposure among healthcare workers (HCWs). However, compliance remains suboptimal, particularly in resource-limited settings. Objective The aim of this study was to assess the knowledge and compliance regarding universal precautions among the nursing staff at a tertiary care teaching hospital and identify gaps in infection control practices. Methods A hospital-based cross-sectional study was conducted from March to April 2026 among 40 nurses at Government Medical College, Datia, Madhya Pradesh, India. Participants were selected using simple random sampling. Data were collected using a validated structured questionnaire assessing knowledge (15 items) and compliance (20 items on a Likert scale). Statistical analysis was performed using Jamovi, version 2.6.44 (The jamovi Project, Sydney, NSW, Australia). Results Among the 40 nurses included in the study, 31 (77.5%) were aged 24-30 years, and 24 (60.0%) had 1.5-5 years of work experience. Adequate knowledge regarding universal precautions was observed among 31 (77.5%) nurses, while five (12.5%) demonstrated very good knowledge scores. Knowledge regarding key infection control practices was high, with 40 (100%) participants aware of hand hygiene between patients and 39 (97.5%) reporting correct knowledge regarding glove use for blood collection and avoidance of needle recapping. However, 34 (85.0%) nurses correctly recognized that the primary objective of universal precautions is not limited solely to protecting HCWs, while five (12.5%) believed that such precautions were required only for infected patients. Compliance with hand hygiene practices was high, with 36-38 nurses (90.0%-95.0%) consistently adhering to recommended practices. Similarly, adherence to glove use during high-risk procedures was observed among 37-39 nurses (92.5%-97.5%). Lower compliance was observed for glove use during injections among 22 (55.0%) nurses and for apron and cap/shoe-cover use among 26-27 nurses (65.0%-67.5%). Additionally, 4 (10.0%) nurses reported non-adherence to safe needle recapping and post-exposure management practices. Conclusion Despite adequate knowledge, a notable knowledge-practice gap exists among nurses. Strengthening training, ensuring personal protective equipment (PPE) availability, and reinforcing monitoring mechanisms are essential to improve compliance and enhance infection control practices.

Optically addressable molecular triplet spins provide a chemically tunable platform for quantum applications, but their coherence is typically limited by interactions with the surrounding nuclear spin bath. Here we demonstrate controlled suppression of nuclear-bath-induced decoherence via hyperpolarization of the nuclear spin bath through dynamic nuclear polarization (DNP). This approach is demonstrated in an optically addressable triplet molecular qubit system based on pentacene, where the achieved high proton polarization reduces magnetic noise from nuclear spin fluctuations and enhances the triplet spin transverse coherence time. The measured spin-echo decay time (T2) increases systematically with nuclear polarization and is in quantitative agreement with theoretical predictions. Both the enhancement and the absolute value of the coherence time are quantitatively reproduced through cluster correlation expansion (CCE) simulations. These results establish nuclear spin hyperpolarization as a general and actively tunable approach to engineering coherence in molecular qubits. This work provides a broadly applicable design framework for high-coherence molecular and solid-state spin systems.

The transition between naive and primed pluripotency is governed by dynamic signaling networks and transcriptional circuits. While the janus kinase (JAK)/signal transducer and activator of transcription 3 (STAT3) pathway is the master driver of naive pluripotency, the intrinsic negative feedback mechanisms that restrict its activation in primed epiblast stem cells (EpiSCs) remain incompletely defined. This study aimed to characterize the functional role of Suppressor of Cytokine Signaling 3 (SOCS3) in the primed-to-naive pluripotency transition. CRISPR (Clustered Regularly Interspaced Short Palindromic Repeats)/Cas9 (CRISPR-associated protein 9) -mediated Socs3 knockout (KO) was generated in mouse EpiSCs, followed by primed-to-naive reprogramming induction in 2i/LIF [LIF (leukemia inhibitory factor), PD0325901 and CHIR99021) culture system. Molecular and phenotypic changes were evaluated via quantative real time PCR (qRT-PCR), Western blot, flow cytometry and immunofluorescence. Multilineage differentiation as-says were performed to verify pluripotency, and the STAT3-specific inhibitor Stattic was used to confirm the pathway dependence of the reprogramming phenotype. Socs3 was highly expressed in naive embryonic stem cells (ESCs) but minimally detected in EpiSCs. Socs3 deletion uncoupled the JAK/STAT3 negative feedback loop, causing sustained STAT3 Tyr705 phosphorylation that drove rapid and successful primed-to-naive conversion. The resulting reprogrammed naive ESCs (rnESCs) reactivated the core naive transcriptional network and acquired multilineage differentiation potential. Socs3 deficiency also delayed exit from naive pluripotency, and Stattic treatment completely abrogated Socs3 KO-mediated reprogramming. SOCS3 acts as a pivotal inducible barrier to the primed-to-naive pluripotency transition. Eliminating SOCS3-mediated negative regulation to sustain STAT3 activation is an effective strategy to overcome stem cell reprogramming barriers, providing a key target for the precise manipulation of pluripotent stem cell (PSC) fate.

Small-cell lung cancer (SCLC) is an aggressive malignancy with poor survival outcomes. Biomarkers that reliably capture tumor mutational burden (TMB), tumor immunogenicity, and prognosis could substantially improve clinical stratification. Prior studies have suggested that mutational signatures, including single-base substitution (SBS) 4 and 13, may be associated with TMB and survival in SCLC. We therefore evaluated these relationships using complementary analytical approaches. We evaluated associations among mutational signatures, TMB, and overall survival in a dataset examined in a prior study and an independent external cohort. To improve reproducibility and interpretability, we performed reference-based mutational signature assignment and analyzed signature activity, primarily as a continuous variable, while also evaluating binary stratifications using fixed thresholds. Signature-TMB relationships were assessed using continuous regression models, and associations with overall survival were evaluated pooling all clinically annotated samples using Kaplan-Meier analysis and Cox-proportional-hazards modeling. Across both cohorts, SBS4 activity was positively associated with TMB, whereas SBS13 showed no consistent relationship with TMB. Neither SBS4 nor SBS13 was a statistically significant predictor of overall survival. Our study clarifies the prognostic and immunogenomic relevance of SBS4 and SBS13 in SCLC and shows that analytical choices materially influence inference. Reference-based signature assignment provided a comprehensive, computationally efficient, and stable framework, while continuous measures of signature activity yielded more reliable inferences than arbitrary thresholds. These findings support more rigorous evaluation of mutational signatures and TMB as biomarkers in SCLC.

Rheumatoid arthritis (RA) is a chronic autoimmune disease characterized by persistent synovitis, progressive joint damage, and considerable heterogeneity in disease evolution and treatment response. The concept of theranostic nanoprobes has recently moved beyond multifunctional carriers that simply package imaging and therapeutic agents; instead, these platforms are being designed to establish an integrated imaging-therapy-feedback loop that enables disease-specific targeting, real-time molecular visualization, on-demand intervention, and dynamic monitoring of treatment effects-all within a single system. This review traces the evolution of RA theranostic nanoprobes along this trajectory, from molecular targeting and inflammation imaging, through therapeutic delivery and response monitoring, toward adaptive precision management. We first outline the pathological and biological features that enable selective homing to inflamed joints and subsequent molecular imaging of disease activity. We then survey current therapeutic strategies-including anti-inflammatory drug delivery, immunomodulation, redox regulation, and phototherapy-with an emphasis on how these modalities are being functionally coupled with imaging capabilities to support image-guided intervention and treatment feedback. Building on these advances, we propose a conceptual framework that distinguishes fully integrated theranostic platforms from conventional diagnostic nanoprobes and therapeutic nanocarriers. While preclinical progress has been substantial, clinical translation remains hindered by outstanding challenges in long-term safety, biodistribution, repeat-dose compatibility, manufacturing reproducibility, regulatory complexity, and validation against established clinical endpoints. Future advances will require not only improved nanoparticle design but also standardized translational evaluation and closer integration with clinically relevant disease-assessment strategies.

Nanocrystals exhibit size-dependent structural behaviour because surface and interface effects become increasingly important as the characteristic domain size decreases. In this work, we investigate the size dependence of three diffraction-derived structural parameters - lattice parameter, isotropic Debye-Waller coefficient and microstrain - by combining molecular dynamics simulations of spherical Pd, Fe and Ti nanocrystals with powder diffraction analysis and comparison with representative literature data. The atomistic results show that small nanocrystals are characterized by a mean compressive state together with pronounced surface-stress inhomogeneity, while enhanced atomic displacements are concentrated in the outer coordination shells. On this basis, three simple nanoscale hypotheses are proposed. The lattice parameter is described as an ideal capillarity-driven reference trend with leading 1/D (where D is the particle diameter) behaviour, although comparison with experimental data confirms that this quantity is not universal and may be strongly modified by surface chemistry, defects, non-stoichiometry and morphology. By contrast, the Debye-Waller coefficient follows a more general 1/D decrease, consistent with a surface-shell picture of enhanced vibrational and static disorder. Microstrain arises from surface-stress gradients and, in the small-particle limit, exhibits a natural 1/D2 dependence associated with surface-stress heterogeneity; over broader size ranges, a mixed 1/D + 1/D2 form provides a more effective description. These results support a heuristic surface-driven interpretation of nanoscale structural disorder and clarify the different degrees of generality of the three scaling laws.

Bipolar membranes (BPMs), owing to their unique structure enabling efficient water dissociation and acid-base compartmentalization, have garnered significant attention in clean energy technologies such as fuel cells, water electrolysis for hydrogen production, and electrochemical CO2 reduction. The interfacial layer, serving as the core region for water dissociation, is critically governed by the intrinsic performance of embedded catalysts, which directly impacts the overall voltage efficiency and long-term stability of BPMs. This review summarizes the research progress on BPM interfacial water dissociation catalysts over the past decade. It begins by elucidating the mechanistic models of water dissociation within BPMs and analyzes the key factors affecting catalyst activity and stability. Subsequently, a comprehensive classification and in-depth analysis are presented on state-of-the-art developments of inorganic, organic, and composite catalyst materials. This work further categorizes and introduces common catalyst optimization strategies, including intrinsic material modulation, structural design and interface engineering. Finally, the remaining critical challenges and promising future research directions are outlined, with the aim of providing insightful guidance for the development of high-performance bipolar membranes.