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Abstract Predicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there are limited options to estimate this a priori. This is particularly important for high-throughput screening of new materials. In this work, the structure and elastic properties of binary and ternary oxides are computed using four XC functionals: LDA, PBE-GGA, PBEsol, and vdW-DF with C09 exchange. To analyze the systemic errors inherent to each XC functional, we employed materials informatics methods to predict the expected errors. The predicted errors were also used to better the DFT-predicted lattice parameters. Our results emphasize the link between the computed errors and the electron density and hybridization errors of a functional. In essence, these results provide “error bars” for choosing a functional for the creation of high-accuracy, high-throughput datasets as well as avenues for the development of XC functionals with enhanced performance, thereby enabling the accelerated discovery and design of new materials.

The Ruddlesden–Popper (RP) layered perovskite structure is of great interest due to its inherent tunability, and the emergence and growth of the compositionally complex oxide (CCO) concept endows the RP family with further possibilities. Here, a comprehensive assessment of thermodynamic stabilization, local order/disorder, and lattice distortion was performed in the first two reported examples of lanthanum-deficient Lan+1BnO3n+1 (n = 1, B = Mg, Co, Ni, Cu, Zn) obtained via various processing conditions. Chemical short-range order (CSRO) at the B-site and the controllable excess interstitial oxygen (δ) in RP-CCOs are uncovered by neutron pair distribution function analysis. Reverse Monte Carlo analysis of the data, Metropolis Monte Carlo simulations, and extended x-ray absorption fine structure analysis implies a modest degree of magnetic element segregation on the local scale. Further, ab initio molecular dynamics simulations results obtained from special quasirandom structure disagree with experimentally observed CSRO but confirm Jahn–Teller distortion of CuO6 octahedra. These findings highlight potential opportunities to control local order/disorder and excess interstitial oxygen in layered RP-CCOs and demonstrate a high degree of freedom for tailoring application-specific properties. They also suggest a need for expansion of theoretical and data modeling approaches in order to meet the innate challenges of CCO and related high-entropy phases.

Understanding band alignment and charge transfer at complex oxide interfaces is critical to tailoring and utilizing their diverse functionality. Toward this goal, both Ohmic‐ and Schottky‐like charge transfers at oxide/oxide semiconductor/metal interfaces are designed and experimentally validated. A method for predicting band alignment and charge transfer in ABO3 perovskites is utilized, where previously established rules for simple semiconductors fail. The prototypical systems chosen are the rare class of oxide metals, SrBO3 with B = V–Ta, when interfaced with the multifaceted semiconducting oxide, SrTiO3. For B = Nb and Ta, it is confirmed that a large accumulation of charge occurs in SrTiO3 due to the higher energy Nb and Ta states relative to Ti. This gives rise to a high mobility metallic interface, which is an ideal epitaxial oxide/oxide Ohmic contact. On the contrary, for B = V, there is no charge transfer into the SrTiO3 interface, which serves as a highly conductive epitaxial gate metal. Going beyond these specific cases, this work opens the door to integrating the vast phenomena of ABO3 perovskites into a wide range of practical devices.

Perovskite nickelates possess an intimate connection among the structural, electronic, and magnetic orders. We investigate how crystal-field disorder induced by cation size variance impacts the emergence of macroscopic magnetic, structural, and electronic behaviors in single crystal high-entropy oxide nickelate films. The degree of variation in cation sizes hosted on the lattice is found to strongly influence critical ordering temperatures. Resonant x-ray scattering and density functional theory describe how high-variance systems produce local lattice distortions that can be used to manipulate charge disproportionation. The disorder induced shifts to local structure are shown to function as a critical order parameter capable of decoupling the nickelates’ distinctive magnetic ground state and metal-insulator transition from its charge ordered state, making it possible to stabilize room-temperature ordered phases not observed in low-variance ternary compounds.

The article focuses on the synthesis and characterization of a high-entropy oxide (HEO) called Iron(II) Oxide (FeO)-HEO, which contains divalent Manganese (Mn) and Iron (Fe) in a rocksalt crystal structure. Topics include the concept of HEOs and their unique compositional features, the challenge of introducing divalent Mn(II) and Fe(II) into a rocksalt HEO, and the phase stability of FeO-HEO under different conditions.

Objectives: . This cross-sectional study aimed to evaluate the degree of children's adherence to the Mediterranean Diet (MD), to estimate the weekly cost of MD, and to assess the role of food cost and demographic/socio-economic factors as potential barriers to comply with a healthy dietary model., Methods: . Data collection was conducted through an online questionnaire sent to parents of children (6-11 years old) living in Italy. This survey allowed the collection of demographic/socio-economic information about the family and their dietary habits. Adherence to the MD in children was assessed through the KIDMED index. The weekly diet cost was calculated based on the food prices of two Italian supermarket chains. Descriptive statistics and inferential tests were run to evaluate the sample's characteristics and correlations between diet cost, socio-demographics, and adherence to MD., Results: . Data highlighted that 31.5% of the children achieved high compliance with the MD, whereas 22.2% showed low adherence. The average diet cost increased significantly with the increasing level of adherence to the MD (Spearman's Rho = 0.322, p = 0.018). Moreover, results showed that a high parent educational level was positively associated with the KIDMED score (Spearman's Rho = 0.323, p = 0.017). No significant correlations were found between dietary cost and other characteristics such as economic status and house type., Conclusions for Practice: . Despite the small sample size, our results suggest that nutrition education interventions targeted at children and their parents/caregivers might favour more conscious dietary choices, which in turn will help reduce the differences in diet quality caused by the educational level gaps existing in families., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Predicting the error in density functional theory (DFT) calculations due to the choice of exchange-correlation (XC) functional is crucial to the success of DFT, but currently, there are limited options to estimate this a priori. This is particularly important for high-throughput screening of new materials. In this work, the structure and elastic properties of binary and ternary oxides are computed using four XC functionals: LDA, PBE-GGA, PBEsol, and vdW-DF with C09 exchange. To analyze the systemic errors inherent to each XC functional, we employed materials informatics methods to predict the expected errors. The predicted errors were also used to better the DFT-predicted lattice parameters. Our results emphasize the link between the computed errors and the electron density and hybridization errors of a functional. In essence, these results provide "error bars" for choosing a functional for the creation of high-accuracy, high-throughput datasets as well as avenues for the development of XC functionals with enhanced performance, thereby enabling the accelerated discovery and design of new materials., (© 2024. UT-Battelle, LLC and Irmak Sargin, Scott P. Beckman.)

Root reinforcement, provided by plants in soil, can be exerted by a mechanical effect, increasing soil shear strength for the presence of roots, or by a hydrological effect, induced by plant transpiration. No comparisons have been still carried out between mechanical and hydrological reinforcements on shallow slope stability in typical agroecosystems. This paper aims to compare these effects induced by sowed fields and vineyards and to assess their effects towards the shallow slope staibility. Root mechanical reinforcement has been assessed through Root Bundle Model-Weibull. Root hydrological reinforcement has been evaluated using an empirical relationship with monitored or modelled pore water pressure. Each reinforcement has been inserted in a stability model to quantify their impacts on susceptibility towards shallow landslides. Considering the same environment, corresponding to a typical agroecosystem of northern Italian Apennines, land use has significant effects on saturation degree and pore water pressure, influencing hydrological reinforcement. Root hydrological reinforcement effect is higher in summer, although rainfall-induced shallow landslides rarely occur in this period due to dry soil conditions. Instead, in wet and cold periods, when shallow landslides can develop more frequently, the stabilizing contribution of mechanical reinforcement is on average higher than the hydrological reinforcement. In vineyards, the hydrological reinforcement effect could be observed also during autumn, winter and spring periods, giving a contribution to slope stability also in these conditions. This situation occurs when plants uptake enough water from soil to reduce significantly pore water pressure, guaranteeing values of hydrological reinforcement of 1-3 kPa at 1 m from ground, in agreement with measured mechanical root reinforcement (up to 1.6 kPa). These results suggest that both hydrological and mechanical effects of vegetation deserve high regard in susceptibility towards shallow landslides, helping in selection of the best land uses to reduce probability of occurrence of these failures over large territories., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 The Authors. Published by Elsevier B.V. All rights reserved.)

Intraneuronal accumulation of misfolded α-synuclein is the pathological hallmark of Parkinson's disease and dementia with Lewy bodies, often co-occurring with variable degrees of Alzheimer's disease related neuropathology. Genetic association studies have successfully identified common variants associated with disease risk and phenotypic traits in Lewy body disease, yet little is known about the genetic contribution to neuropathological heterogeneity. Using summary statistics from Parkinson's disease and Alzheimer's disease genome-wide association studies, we calculated polygenic risk scores and investigated the relationship with Lewy, amyloid-β and tau pathology. Associations were nominated in neuropathologically defined samples with Lewy body disease from the Netherlands Brain Bank (n = 217) and followed up in an independent sample series from the Mayo Clinic Brain Bank (n = 394). We also generated stratified polygenic risk scores based on single-nucleotide polymorphisms annotated to eight functional pathways or cell types previously implicated in Parkinson's disease and assessed for association with Lewy pathology in subgroups with and without significant Alzheimer's disease co-pathology. In an ordinal logistic regression model, the Alzheimer's disease polygenic risk score was associated with concomitant amyloid-β and tau pathology in both cohorts. Moreover, both cohorts showed a significant association between lysosomal pathway polygenic risk and Lewy pathology, which was more consistent than the association with a general Parkinson's disease risk score and specific to the subset of samples without significant concomitant Alzheimer's disease related neuropathology. Our findings provide proof of principle that the specific risk alleles a patient carries for Parkinson's and Alzheimer's disease also influence key aspects of the underlying neuropathology in Lewy body disease. The interrelations between genetic architecture and neuropathology are complex, as our results implicate lysosomal risk loci specifically in the subset of samples without Alzheimer's disease co-pathology. Our findings hold promise that genetic profiling may help predict the vulnerability to specific neuropathologies in Lewy body disease, with potential relevance for the further development of precision medicine in these disorders., (© The Author(s) 2023. Published by Oxford University Press on behalf of the Guarantors of Brain.)

Background: Candida haemulonii complex-related species are pathogenic yeasts closely related to Candida auris with intrinsic antifungal resistance, but few epidemiological data are available., Methodology/principal Findings: We analyzed clinical and demographic characteristics of patients with fungemia due to C. haemulonii complex and related species (C. pseudohaemulonii, C. vulturna) reported in France during 2002-2021, and compared them to data of C. parapsilosis fungemia, as they all can be commensal of the skin. We also conducted a study on adult inpatients and outpatients colonized by C. haemulonii complex, managed at the University Hospital of Martinique during 2014-2020. Finally, we performed a literature review of fungemia due to C. haemulonii complex and related species reported in Medline (1962-2022). In total, we identified 28 fungemia due to C. haemulonii complex in France. These episodes were frequently associated with bacterial infection (38%) and high mortality rate (44%), and differed from C. parapsilosis fungemia by their tropical origin, mainly from Caribbean and Latin America. All isolates showed decreased in vitro susceptibility to amphotericin B and fluconazole. In Martinique, we found that skin colonization was frequent in the community population, while colonization was strongly associated with the presence of foreign devices in ICU patients. The literature review identified 274 fungemia episodes, of which 56 were individually described. As in our national series, published cases originated mainly from tropical regions and exhibited high crude mortality., Conclusions/significance: Multidrug-resistant C. haemulonii complex-related species are responsible for fungemia and colonization in community and hospital settings, especially in tropical regions, warranting closer epidemiological surveillance to prevent a potential C. auris-like threat., Competing Interests: The authors have declared that no competing interests exist., (Copyright: © 2023 Françoise et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.)

The locus coeruleus (LC)-norepinephrine system is a stress responsive system that regulates arousal and cognitive functions through extensive projections, including to the prefrontal cortex. LC-cortical circuits are activated by stressors, and this activation is thought to contribute to stress-induced impairments in executive function. Because corticotropin-releasing factor (CRF) is a mediator of stress-induced LC activation, we examined the effects of CRF administered into the LC of male and female rats on network activity of two functionally distinct regions of the PFC, the medial PFC (mPFC) and the orbitofrontal cortex (OFC). Network activity, measured as local field potentials, was recorded in awake animals before and after intra-LC infusion of aCSF or CRF (2 or 20 ng). CRF had qualitatively distinct effects on network activity in males and females with respect to dose, region and timecourse. CRF (20 ng) produced a prominent theta oscillation (7-9 Hz) selectively in female rats shortly after LC infusion and 20 min later. In contrast, in male rats, CRF (2 and 20 ng) decreased the amplitude of power in the 4-6 Hz range in the mPFC 10 min after injection. Lastly, CRF (20 ng) increased mPFC-OFC coherence in females and decreased mPFC-OFC coherence in males. In sum, these results show sex differences in CRF modulation of the LC-norepinephrine system that regulates prefrontal cortical networks, which may underlie sex differences in cognitive and behavioral responses to stress., (Copyright © 2022 Elsevier Ltd. All rights reserved.)

Elucidating the mechanisms of metabolic pathways helps us understand the cascade of enzyme-catalyzed reactions that lead to the conversion of substances into final products. This has implications for predicting how newly synthesized compounds will affect a person's metabolism and, hence, the development of novel treatments to improve one's health. The study of metabolomic pathways, together with protein engineering, may also aid in the extraction, at a scale, of natural products to be used as drugs and drug precursors. Several approaches have been used to correlate protein annotations to metabolic pathways in order to derive pathways directly related to specific organisms. These could range from association rule-mining techniques to machine learning methods such as decision trees, naïve Bayes, logistic regression, and ensemble methods.In this chapter, we will be reviewing the use of machine learning for metabolic pathway analyses, with a step-by-step focus on the use of deep learning to predict the association of compounds (metabolites) to their respective metabolomic pathway classes. This prediction could help explain interactions of small molecules in organisms. Inspired by the work of Baranwal et al. (2019), we demonstrate how to build and train a deep learning neural network model to perform a multi-label prediction. We considered two different types of fingerprints as features (inputs to the model). The output of the model is the set of metabolic pathway classes (from the KEGG dataset) in which the input molecule participates. We will walk through the various steps of this process, including data collection, feature engineering, model selection, training, and evaluation. This model-building and evaluation process may be easily transferred to other domains of interest. All the source code used in this chapter is made publicly available at https://github.com/jp-um/machine_learning_for_metabolomic_pathway_analyses ., (© 2023. The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature.)

Joint and muscle pain, including arthralgia, myalgia, and musculoskeletal pain, are among the common adverse events (AEs) reported for ibrutinib, a once-daily Bruton's tyrosine kinase inhibitor approved for the treatment of various B-cell malignancies, including chronic lymphocytic leukemia (CLL) and mantle cell lymphoma (MCL). This pooled analysis from nine clinical trials of ibrutinib in CLL and MCL ( N  = 1178) evaluated patterns of these AEs. Any grade arthralgia, myalgia, and musculoskeletal pain occurred in 18%, 10%, and 6% of patients, respectively. AEs were primarily low-grade (grade 1/2: 97‒99%) and occurred during the first year of treatment; most resolved (67%-80%) at first occurrence. Few (<5%) patients required ibrutinib dose modification; no patients discontinued ibrutinib due to these AEs. Among patients evaluated for concomitant medication use, all those receiving concomitant medications after the first AE occurrence experienced AE resolution. These data suggest that these AEs were not treatment-limiting during ibrutinib therapy.

In this review, we focus on understanding the structure-function relationships of numerous manganese superoxide dismutase (MnSOD) mutants to investigate the role that various amino acids play to maintain enzyme quaternary structure or the active site structure, catalytic potential and metal homeostasis in MnSOD, which is essential to maintain enzyme activity. We also observe how polymorphisms of MnSOD are linked to pathologies and how post-translational modifications affect the antioxidant properties of MnSOD. Understanding how modified forms of MnSOD may act as tumor promoters or suppressors by altering the redox status in the body, ultimately aid in generating novel therapies that exploit the therapeutic potential of mutant MnSODs or pave the way for the development of synthetic SOD mimics., (© 2022 The Author(s).)