Bandgap opening induced by electron localization in graphene antidot lattices.

Graphene antidot lattices (GALs) have garnered significant attention for their potential in semiconductor applications, yet the origin of bandgap opening remains controversial. Combining the octet rule, we propose a low-parameter physical model with weighted information entropy to quantitatively determine the electron density distribution, and the tight-binding parameters are obtained from the occupancy numbers based on the maximum entropy method. The results from our model reveal a complex bandgap opening mechanism in zigzag-edged hexagonal GALs (ZH-GALs), where specific inter-ribbon connections and quantum confinement cause the localization of π-electrons between antidots, leading to the elimination of energy levels degeneracy.

A General and Interpretable Adatom Model for Classifying Surface Morphologies of Nonmetallic Elements on Metal Substrates.

We present a general and interpretable adatom model that enables the prediction and understanding of stable surface morphologies of nonmetallic elements deposited on metal substrates. By calculating the formation energies of isolated adatoms on various metal surfaces, we reveal the competition between interfacial interactions and the self-aggregation tendencies of the deposited elements. Based on this model, we classify four distinct surface morphologies that arise from nonmetal-metal substrate combinations.

Nanozyme colorimetric sensor array-based Au as an electron bank facilitated surface charge redistribution of CeO for on-site detection and discrimination of sulfur-containing metal salts.

Developing a highly efficient array-based sensing platform for sulfur-containing metal salt (SCM) analysis is imperious due to its potential to harm the environment and human health. Herein, we fabricated a ternary channel colorimetric sensor array technique to monitor multiple SCMs simultaneously, depending on the Au nanoparticle-loaded CeO nanobelt (Au/CeO) heterostructure with excellent peroxidase-like (POD-like) activity. The results of XPS and DFT calculations revealed that Au NPs as an electron bank can promote the charge redistribution on the surface of CeO.

Combining functional, structural, and morphological networks for multimodal classification of developing autistic brains.

Accumulating neuroimaging evidence suggests that abnormal functional and structural brain connectivity plays a cardinal role in the pathophysiology of autism spectrum disorder (ASD). Here, we constructed brain networks of functional, structural, and morphological connectivity using data from functional magnetic resonance imaging (fMRI), diffusion tensor imaging (DTI), and structural magnetic resonance imaging (sMRI), respectively. The neuroimaging data from a cohort of 50 individuals with ASD and 47 age-, gender- and handedness-matched TDC (age range: 5-18 years) were selected from the Autism Brain Image Data Exchange database.

LFE-UNet: A Lightweight Full-Encoder U-shaped Network for Efficient Semantic Segmentation in Medical Imaging.

Background: Semantic segmentation algorithms are essential for identifying and segmenting human organs and lesions in medical images. However, as U-Net variants enhance segmentation accuracy, they often increase in parameter count, demanding more sophisticated and costly hardware for training.

Objective: This study aims to introduce a lightweight U-Net that optimizes the trade-off between network parameters and segmentation accuracy, while fully leveraging the encoder's feature extraction capabilities.

A graph-based statistical model for carbon nanostructures.

Energy degeneracy in physical systems may be induced by symmetries of the Hamiltonian, and the resonance of degeneracy states in carbon nanostructures can effectively enhance the stability of the system. Combining the octet rule, we introduce a statistical model to determine the physical properties by lifting the energy degeneracy in carbon nanostructures. This model offers a direct path to accurately ascertain electron density distributions in quantum systems, akin to how charge density is used in density functional theory to deduce system properties.

Exploring functional and structural connectivity disruptions in spinocerebellar ataxia type 3: Insights from gradient analysis.

Aims: Spinocerebellar Ataxia Type 3 (SCA3) is a rare genetic ataxia that impacts the entire brain and is characterized as a neurodegenerative disorder affecting the neural network. This study explores how alterations in the functional hierarchy, connectivity, and structural changes within specific brain regions significantly contribute to the heterogeneity of symptom manifestations in patients with SCA3.

Methods: We prospectively recruited 51 patients with SCA3 and 59 age-and sex-matched healthy controls.

Plasmon-Stimulated Colorimetry Biosensor Array for the Identification of Multiple Metabolites.

Rationally designing highly catalytic and stable nanozymes for metabolite monitoring is of great importance because of their huge potential in early disease diagnosis. Herein, a novel nanozyme based on hierarchically structured CuS/ZnS with a highly efficient peroxidase (POD)-mimic capability was developed and synthesized for multiple metabolite determination and recognition via the plasmon-stimulated biosensor array strategy. The designed nanozyme can simultaneously harvest plasmon triggered hot electron-hole pairs and generate photothermal properties, leading to a sharply boosted POD-mimic capability under 808 nm laser irradiation.

High-throughput computational materials screening of transition metal peroxides.

Semiconductor materials of abnormal stoichiometric ratio often exhibit unique properties, yet it is still a challenge to determine the structures of such materials in an efficient way. Herein, we propose a method for structurally biased screening according to the coordination numbers and the numbers of Wyckoff positions, balancing the atom local environment and the global symmetry of structures. Based on first-principles calculations, we have predicted two metastable peroxides 2/-ScO and -TiO with more than six coordination points.

Generalized Octet Rule with Fractional Occupancies for Boron.

The octet rule is a fundamental theory in the chemical bonding of main-group elements, which achieve stable configurations by gaining, losing, or sharing electrons. However, the conventional octet rule, as depicted through Lewis structures, is inadequate for describing the electron delocalization in boron allotropes and boron-rich compounds due to the electron deficiency of boron. To address this, we introduce the concept of fractional electron occupancies, which more accurately reflect the electron delocalization in boron systems.

Disentangling the Individual-Shared and Individual-Specific Subspace of Altered Brain Functional Connectivity in Autism Spectrum Disorder.

Background: Despite considerable effort toward understanding the neural basis of autism spectrum disorder (ASD) using case-control analyses of resting-state functional magnetic resonance imaging data, findings are often not reproducible, largely due to biological and clinical heterogeneity among individuals with ASD. Thus, exploring the individual-shared and individual-specific altered functional connectivity (AFC) in ASD is important to understand this complex, heterogeneous disorder.

Methods: We considered 254 individuals with ASD and 295 typically developing individuals from the Autism Brain Imaging Data Exchange to explore the individual-shared and individual-specific subspaces of AFC.

Mo doping and Se vacancy engineering for boosting electrocatalytic water oxidation by regulating the electronic structure of self-supported CoSe@NiSe.

Oxygen evolution reactions (OERs) are regarded as the rate-determining step of electrocatalytic overall water splitting, which endow OER electrocatalysts with the advantages of high activity, low cost, good conductivity, and excellent stability. Herein, a facile HO-assisted etching method is proposed for the fabrication of Mo-doped ultrathin CoSe@NiSe/NF-X heterojunctions with rich Se vacancies to boost electrocatalytic water oxidation. After step-by-step electronic structure modulation by Mo doping and Se vacancy engineering, the self-standing Mo-CoSe@NiSe/NF-60 heterojunctions deliver a current density of 50 mA cm with an overpotential of 343 mV and a cell voltage of only 1.

Hollow Heterostructured Nanocatalysts for Boosting Electrocatalytic Water Splitting.

The implementation of electrochemical water splitting demands the development and application of electrocatalysts to overcome sluggish reaction kinetics of hydrogen/oxygen evolution reaction (HER/OER). Hollow nanostructures, particularly for hollow heterostructured nanomaterials can provide multiple solutions to accelerate the HER/OER kinetics owing to their advantageous merit. Herein, the recent advances of hollow heterostructured nanocatalysts and their excellent performance for water splitting are systematically summarized.

Five-fold symmetry in Au-Si metallic glass.

The first metallic glass of Au-Si alloy for over half a century has been discovered, but its atomic structure is still puzzling. Herein, AuSi dodecahedrons with local five-fold symmetry are revealed as building blocks in Au-Si metallic glass, and the interconnection modes of AuSi dodecahedrons determine the medium-range order. With dimensionality reduction, the surface ordering is attributed to the motif transformation of AuSi dodecahedrons into planar AuSi pyramids with five-fold symmetry, and thus the self-assembly of AuSi pyramids leads to the formation of the ordered AuSi monolayer with the lowest energy.

Neural synchronization predicts marital satisfaction.

Marital attachment plays an important role in maintaining intimate personal relationships and sustaining psychological well-being. Mate-selection theories suggest that people are more likely to marry someone with a similar personality and social status, yet evidence for the association between personality-based couple similarity measures and marital satisfaction has been inconsistent. A more direct and useful approach for understanding fundamental processes underlying marital satisfaction is to probe similarity of dynamic brain responses to maritally and socially relevant communicative cues, which may better reflect how married couples process information in real time and make sense of their mates and themselves.

Configuration Sensitivity of Electrocatalytic Oxygen Reduction Reaction on Nitrogen-Doped Graphene.

As one of the most promising nonprecious metal catalysts for the oxygen reduction reaction (ORR), the structure of the active site on nitrogen-doped carbon materials is still under debate. Here, we report that the sensitivity of the ORR on the local configuration of multiple nitrogen dopants may be overlooked. Combining global structure searching with density functional theory calculations, we established the structure-activity relationship for 19 and 298 possible configurations of graphitic nitrogen-doped graphene with N content of 2 and 3%, respectively.

Predictive Biomarkers for Antipsychotic Treatment Response in Early Phase of Schizophrenia: Multi-Omic Measures Linking Subcortical Covariant Network, Transcriptomic Signatures, and Peripheral Epigenetics.

Background: Volumetric alterations of subcortical structures as predictors of antipsychotic treatment response have been previously corroborated, but less is known about whether their morphological covariance relates to treatment outcome and is driven by gene expression and epigenetic modifications.

Methods: Subcortical volumetric covariance was analyzed by using baseline T1-weighted magnetic resonance imaging (MRI) in 38 healthy controls and 38 drug-naïve first-episode schizophrenia patients. Patients were treated with 8-week risperidone monotherapy and divided into responder and non-responder groups according to the Remission in Schizophrenia Working Group (RSWG).

Mapping the Heterogeneous Brain Structural Phenotype of Autism Spectrum Disorder Using the Normative Model.

Background: Autism spectrum disorder (ASD) is a complex neurodevelopmental disorder characterized by substantial clinical and biological heterogeneity. Quantitative and individualized metrics for delineating the heterogeneity of brain structure in ASD are still lacking. Likewise, the extent to which brain structural metrics of ASD deviate from typical development (TD) and whether deviations can be used for parsing brain structural phenotypes of ASD is unclear.

Synergistic coupling of FeNi alloy with graphene carbon dots for advanced oxygen evolution reaction electrocatalysis.

Realizing the simultaneous morphology and electrical conductivity tuning of non-noble metal nanocatalysts is urgently desired for promoting their intrinsic activity toward oxygen evolution reaction (OER), while it is still challenging. Herein, we have demonstrated that the morphology and conductivity of FeNi alloy can be finely tailored via introducing the graphene carbon dots (GCDs). Benefitting from the enlarged active areas, significantly improved electrical conductivity, and strong synergistic coupling effect, the optimized FeNi@GCDs-10 shows extraordinary electrocatalytic performance towards OER by delivering a current density of 10 mA cm with the overpotential of 238 mV, as well as small Tafel slope of 48.

DNA Methylation Basis in the Effect of White Matter Integrity Deficits on Cognitive Impairments and Psychopathological Symptoms in Drug-Naive First-Episode Schizophrenia.

Mounting evidence from diffusion tensor imaging (DTI) and epigenetic studies, respectively, confirmed the abnormal alterations of brain white matter integrity and DNA methylation (DNAm) in schizophrenia. However, few studies have been carried out in the same sample to simultaneously explore the WM pathology relating to clinical behaviors, as well as the DNA methylation basis underlying the WM deficits. We performed DTI scans in 42 treatment-naïve first-episode schizophrenia patients and 38 healthy controls.

Developing Proton-Conductive Metal Coordination Polymer as Highly Efficient Electrocatalyst toward Oxygen Reduction.

Developing earth-abundant transition metal (TM)-based electrocatalysts toward oxygen reduction reaction (ORR) is significant in overcoming the high cost of fuel cells. Herein, using an as-synthesized proton-conductive coordination polymer (termed TM-DHBQ) as a template, we investigate the ORR performance of a series of such TM-DHBQs via screening 3d, 4d, and 5d TMs. We find that most 3d TM-DHBQs exhibit distinguished durability under ORR turnover conditions.

Dimensional Analysis of Atypical Functional Connectivity of Major Depression Disorder and Bipolar Disorder.

Literatures have reported considerable heterogeneity with atypical functional connectivity (FC) pattern of psychiatric disorders. However, traditional statistical methods are hard to explore this heterogeneity pattern. We proposed a "brain dimension" method to describe the atypical FC patterns of major depressive disorder and bipolar disorder (BD).

All-boron planar ferromagnetic structures: from clusters to monolayers.

Ferromagnetism in all-boron planar clusters is revealed based on high-throughput first-principles calculations. Magnetic boron clusters induced from p electrons have been confirmed with large spins, e.g.

Individual-based morphological brain network organization and its association with autistic symptoms in young children with autism spectrum disorder.

Individual-based morphological brain networks built from T1-weighted magnetic resonance imaging (MRI) reflect synchronous maturation intensities between anatomical regions at the individual level. Autism spectrum disorder (ASD) is a socio-cognitive and neurodevelopmental disorder with high neuroanatomical heterogeneity, but the specific patterns of morphological networks in ASD remain largely unexplored at the individual level. In this study, individual-based morphological networks were constructed by using high-resolution structural MRI data from 40 young children with ASD (age range: 2-8 years) and 38 age-, gender-, and handedness-matched typically developing children (TDC).

Atypical Resting-State Functional Connectivity of Intra/Inter-Sensory Networks Is Related to Symptom Severity in Young Boys With Autism Spectrum Disorder.

Autism spectrum disorder (ASD) has been reported to have altered brain connectivity patterns in sensory networks, assessed using resting-state functional magnetic imaging (rs-fMRI). However, the results have been inconsistent. Herein, we aimed to systematically explore the interaction between brain sensory networks in 3-7-year-old boys with ASD ( = 29) using independent component analysis (ICA).