The critical effect of different additive interlayer anions on NiFe-LDH for direct seawater splitting: A theoretical study.

Direct seawater electrolysis greatly alleviates the shortage of freshwater resources, emerging as a promising approach for hydrogen production. Unfortunately, the slow kinetics of oxygen evolution reaction (OER) and the complex seawater environment, especially the chloride oxidation reaction (ClOR), pose significant challenges for the design of direct seawater electrolysis catalysts. For the sake of enhancing corrosion resistance to chloride ions (Cl), an alkaline environment is settled for increasing the potential difference between OER and competitive ClOR.

The Role of Terminal Fluorination on Energy Inversion in Organic Solar Cells.

Suppressing non-radiative energy loss (ΔE) mediated by the triplet charge transfer state is crucial for high-performance organic solar cells (OSCs). Here, we decode the energy inversion through multi-scale theoretical simulations, which inhibit the formation of non-emissive triplet (T) state. However, it is mystified by the system dependence.

Dynamic Control of Asymmetric Charge Distribution for Electrocatalytic Urea Synthesis.

Constructing dual catalytic sites with charge density differences is an efficient way to promote urea electrosynthesis from parallel and CO reduction yet still challenging in static system. Herein, a dynamic system is constructed by precisely controlling the asymmetric charge density distribution in an Au-doped coplanar Cu clusters-based 3D framework catalyst (Au@cpCuCF). In Au@cpCuCF, the redistributed charge between Au and Cu atoms changed periodically with the application of pulse potentials switching between -0.

Modification of metals and ligands in two-dimensional conjugated metal-organic frameworks for CO electroreduction: A combined density functional theory and machine learning study.

Electrochemical carbon dioxide reduction reaction (CORR) is a promising technology to establish an artificial carbon cycle. Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) with high electrical conductivity have great potential as catalysts. Herein, we designed a range of 2D c-MOFs with different transition metal atoms and organic ligands, TMNO-HDQ (TM = Cr∼Cu, Mo, Ru∼Ag, W∼Au; x  = 0, 2, 4; HDQ = hexadipyrazinoquinoxaline), and systematically studied their catalytic performance using density functional theory (DFT).

A feasible strategy for designing cytochrome P450-mimic sandwich-like single-atom nanozymes toward electrochemical CO conversion.

Carbon dioxide electroreduction (COER) presents a promising strategy for environmentally friendly CO utilization due to its low energy consumption. Single-atom nanozymes (SANs), amalgamating the benefits of single-atom catalysts and nanozymes, have become a hot topic in catalysis. Inspired by the intricate structure of cytochrome P450, we designed 81 sandwich-like SANs using Group-VIII transition metals (TMN-S-TM'N) and evaluated their performance in COER using density functional theory (DFT).

Enhancing CO electroreduction performance through transition metal atom doping and strain engineering in γ-GeSe: a first-principles study.

The development of electrocatalysts that exhibit stability, high activity, and selectivity for CO reduction reactions (CORR) remains a significant challenge. Single-atom catalysts (SACs) hold promise in addressing this challenge due to their high atomic utilization efficiency. In this study, we explore the potential of monolayer γ-GeSe doped with transition metals, referred to as TM@γ-GeSe, for facilitating electrocatalytic CORR.

Rapid Thalidomide Racemization Is Related to Proton Tunneling Reactions via Water Bridges.

Quantum mechanical tunneling (QMT) can play an important role in light element-related chemical reactions; however, its influence on racemization is not fully understood. Herein, we demonstrate that the role of QMT is decisive for rapid racemization of the well-known thalidomide molecule in aqueous environments, increasing the reaction rate constants of the most likely racemization pathways by 87-149 times at approximately body temperature and achieving good agreement between theoretical calculations and experimental observations. In addition, the kinetic isotope effect values fit well with those of previous experiments.

CO electroreduction performance of PtS supported single transition metal atoms: a theoretical study.

Electrocatalytic CO reduction is a sustainable strategy to convert CO into valuable carbon products. Atomically dispersed single-atom catalysts (SACs) have great potential as effective electrocatalysts for the CO reduction reaction (CORR). Transition metal dichalcogenides (TMDs) are considered to be a kind of promising SAC supports.

Thrombotic thrombocytopenic purpura with neurological impairment: A Review.

The last 2 decades have witnessed considerable advances in our understanding of thrombotic thrombocytopenic purpura (TTP). However, there is still some ambiguity regarding the precise nature of this disease, especially with respect to nervous system involvement and the correct nomenclature. This article seeks to summarize the clinical manifestations of TTP and the associated diseases.

Genetic characteristics of Chinese patients with hemorrhagic cerebrovascular disease.

Background: We investigate the clinical and genetic characteristics of hemorrhagic cerebrovascular disease in order to provide a new theoretical basis for the prevention and treatment of hereditary cerebrovascular disease.

Method: Three hereditary cerebral hemorrhage cases were analyzed retrospectively. The patients' families were surveyed, the clinical characteristics summarized, and gene polymorphisms investigated.

Paroxysmal limbs jitter accompanied by different imaging findings in a Chinese family with spinocerebellar ataxia 40: Clinical and neuroimaging studies.

Spinocerebellar ataxias (SCAs) are a clinically and genetically heterogeneous group accompanied by obvious pontocerebellar limitations. This condition is complex both genetically and phenotypically, making it difficult to describe all the variants simultaneously. Herein, we report a proband from a Chinese mainland family who was admitted to our hospital with paroxysmal limbs jitter and head-shaking.

Fluorescence polarization assay improves the rapid detection of human brucellosis in China.

Background: Brucellosis is an infectious-allergic zoonotic disease caused by bacteria of the genus Brucella. Early diagnosis is the key to preventing, treating, and controlling brucellosis. Fluorescence polarization immunoassay (FPA) is a new immunoassay for relatively rapid and accurate detection of antibodies or antigens based on antigen-antibody interaction.

Unveiling the potential of superalkali cation Li for capturing nitrogen.

The potential of the superalkali cation Li3+ for capturing N2 and its behavior in gaseous nitrogen have been theoretically studied at the MP2/6-311+G(d) level. The evolution of structures and stability of the Li3+(N2)n (n = 1-7) complexes shows that the N2 molecules tend to bind to different vertices of the Li3+ core, and that Li3+ might have the capacity to capture up to twelve nitrogen molecules in the first coordination shell. Based on natural population and molecular orbital analyses, Li3+ keeps its superatom identity in the lowest-lying Li3+(N2)n (n = 1-4) complexes.

On single-electron magnesium bonding formation and the effect of methyl substitution.

The complexes formed between MgX (X = F, H) molecules and alkyl radicals Y [Y = CH, CHCH, CH(CH), and C(CH)] have been characterized by using quantum chemical methods. The binding distance in all cases is less than the sum of vdW radii of Mg and C, indicating the formation of a non-covalent interaction, namely single-electron magnesium bond. Energy decomposition analysis reveals that electrostatic and polarization contributions are the major components responsible for the stability of the studied complexes.

Adsorption and activation of molecular oxygen over atomic copper(I/II) site on ceria.

Supported atomic metal sites have discrete molecular orbitals. Precise control over the energies of these sites is key to achieving novel reaction pathways with superior selectivity. Here, we achieve selective oxygen (O) activation by utilising a framework of cerium (Ce) cations to reduce the energy of 3d orbitals of isolated copper (Cu) sites.

Single-walled carbon nanotubes enhance the immune protective effect of a bath subunit vaccine for pearl gentian grouper against Iridovirus of Taiwan.

Iridovirus of Taiwan (TGIV) has been threatening the grouper farming since 1997, effective prophylaxis method is urgently needed. Subunit vaccine was proved to be useful to against the virus. Bath is the simplest method of vaccination and easy to be administrated without any stress to fish.

DFT study on the mechanism of bimetallic Pd-Zn-catalyzed cycloaddition of alkynyl aryl ethers with internal alkynes.

The reaction mechanism of bimetallic Pd-Zn-catalyzed cycloaddition of alkynyl aryl ethers with internal alkynes has been studied theoretically. Besides cycloaddition reaction, the dimerization of alkynyl aryl ethers was also considered. Both C6H5OC[triple bond, length as m-dash]CSiiPr3 and C6H5OC[triple bond, length as m-dash]CSiMe3 were chosen as the substrates.

Neuroacanthocytosis with unusual clinical features: A case report.

Rationale: Neuroacanthocytosis (NA) is a heterogeneous group of inherited neurodegenerative disorders characterized by misshapen spiculated erythorcytes and symptoms that resemble Huntington's disease.

Patient Concerns: A 59-year-old female who developed hyperkinetic involuntary movements that became progressively more obvious during the course of a year.

Diagnoses: Acanthocytes were observed in a peripheral blood smear.

Limbic encephalitis associated with antibodies against the α-Amino-3-Hydroxy-5-Methyl-4-Isoxazolepropionic acid receptor: a case report.

We report a case of a 51-year-old man with limbic encephalitis (LE) associated with antibodies against the α-Amino-3-Hydroxy-5-Methyl-4-Isoxazolepropionic acid receptor (AMPAR). The patient presented with anterograde memory loss for 2 months. Cranial magnetic resonance and electroencephalogram were normal.

Bubble-wrap carbon: an integration of graphene and fullerenes.

Graphene and fullerene, two types of C allotropes with very different structures and properties, have attracted considerable attention from the scientific community as new forms of carbon for several decades. It will be a great advantage to combine the geometrical features of the two. Herein, we report a series of novel two-dimensional carbon allotropes that possess fullerene-like hollow structures (bubbles) embedded in a graphene sheet.

Theoretical study of the oxidation reactions of sulfurous acid/sulfite with ozone to produce sulfuric acid/sulfate with atmospheric implications.

Herein, theoretical studies were performed on the atmospheric oxidation of sulfurous acid (HSO) and sulfite ions (HSO ) by ozone (O) to produce sulfuric acid and hydrosulfate ions. The most favorable path for the HSO + O reaction has been found to be initiated from concerted H-abstraction and oxygen addition, with an overall energy barrier of 18.3 kcal mol.

Honeycomb Boron Allotropes with Dirac Cones: A True Analogue to Graphene.

We propose a series of planar boron allotropes with honeycomb topology and demonstrate that their band structures exhibit Dirac cones at the K point, the same as graphene. In particular, the Dirac point of one honeycomb boron sheet locates precisely on the Fermi level, rendering it as a topologically equivalent material to graphene. Its Fermi velocity (v) is 6.

Higher frequency of brain abnormalities in neuromyelitis optica spectrum disorder patients without primary Sjögren's syndrome.

Neuromyelitis optica spectrum disorder often co-exists with primary Sjögren's syndrome. We compared the clinical features of 16 neuromyelitis optica spectrum disorder patients with ( = 6) or without primary Sjögren's syndrome ( = 10). All patients underwent extensive clinical, laboratory, and MRI evaluations.

Psychiatric symptoms and limb tremors associated with central pontine myelinolysis: A case of alcoholism without hyponatremia.

Central pontine myelinolysis (CPM), also known as osmotic demyelination syndrome, is a rare demyelinating disorder characterized by the loss of myelin in the center of the basis pontis. In this case report, an alcoholic patient with CPM and acquired demyelinating lesion of the basis pontis is described. The patient is a 70 year-old woman who presented with intermittent psychiatric symptoms and limb tremors following two months of alcohol abuse.