Dichlorodiphenyltrichloroethane(DDT), hexachlorocyclohexane (BHC),aldrin, and chlordimeform are ubiquitous organochlorine pesticide(OCP) residues in the environment, which pose a great threat to humanhealth and ecosystems due to their high toxicity and easy accumulation.Based on the density functional theory (DFT) calculations, a two-dimensionalInP(3) monolayer was selected as a sensing material to studythe sensitivity detection and adsorption behaviors toward BHC, aldrin,chlordimeform, and DDT. The calculation results show that four pesticidemolecules are adsorbed on the InP3 surface by physicalinteraction. The identified response values (69.1, -43.1%)for DDT and chlordimeform reveal the potential of the InP3 monolayer as a sensing material for the detection of these two pesticides,accompanied by the achievement of cyclic utilization by heating to498 K. The most satisfactory result is the adsorption of BHC, owingto the admirable sensing response (62.7%) and short recovery time(1.8 s) at room temperature, which makes InP3 a promisingpesticide sensor for BHC. However, the InP3 surface isunsuitable for aldrin sensing due to poor response (-1.9%).Our work gives theoretical insight into the good sensitivity and recyclingof the InP3 monolayer as a new pesticide sensor to detectDDT, BHC, and chlordimeform, which further broadens the applicationprospect of the InP3 nanosheet into the sensitive detectionof organochlorine pesticides in the ecological environment.

Acetone (C₃H₆O) gas in the exhaled breath of diabetic patients can be used as an important biomarker for the painless and noninvasive diagnosis of diabetes mellitus. In this paper, based on the density functional theory (DFT), the adsorption behaviors of pristine and single-atom transition metal (X = Sc, Ti, V, and Cr)-doped InP₃ surfaces (denoted as X-InP₃) toward C₃H₆O molecule were examined to explore the potential of these two-dimensional (2D) materials as a sensitive sensor for acetone gas. The calculation results indicate the unfavorable detection property for the pristine 2D-InP₃ surface upon acetone with an unsatisfied gas response (12.4%). The introduction of a single-atom transition metal (Sc, Ti, V, and Cr) into the InP₃ layer has significantly improved the adsorption capacity toward the C₃H₆O molecule. Owing to the high gas response values (-98.0%, 393.3%, and 393.3%), the Ti-InP₃, V-InP₃, and Cr-InP₃ layers show their superiority in C₃H₆O detection at room temperature, in which Ti-InP₃ achieves recycle use through heating at 698 K. Sc-InP₃ is unsuitable for C₃H₆O sensing with a poor response (8.1%). Our work first gives a theoretical predication about the adsorption and sensitive detection performance of pristine and single-atom transition metal (Sc, Ti, V, and Cr)-doped InP₃ upon acetone, which may provide an emerging kind of sensing material for the noninvasive diagnosis of diabetes mellitus indicated by acetone gas.

In this letter, we perform a first-principles study on the adsorption performance of the InP₃ monolayer upon three SF₆ decomposed species, including SO₂, SOF₂, and SO₂F₂, to investigate its potential as a resistance-type, optical or field-effect transistor gas sensor. Results indicate that the InP₃ monolayer exhibits strong chemisorption upon SO₂ but weak physisorption upon SO₂F₂. The most admirable adsorption behavior is upon SOF₂, which provides a favorable sensing response (−19.4%) and recovery property (10.4 s) at room temperature as a resistance-type gas sensor. A high response of 180.7% upon SO₂ and a poor one of −1.9% upon SO₂F₂ are also identified, which reveals the feasibility of the InP₃ monolayer as a resistance-type sensor for SO₂ detection with recycle use via a heating technique to clean the surface. Moreover, the InP₃ monolayer is a promising optical sensor for SO₂ detection due to the obvious changes in adsorption peaks within the range of ultraviolet and is a desirable field-effect transistor sensor for selective and sensitive detection of SO₂ and SOF₂ given the evident changes of Q_T and E_g under the applied electric field.

Paeonol (PAE), a phenolic phytochemical derived from traditional Chinese medicinal plants, exhibits multifaceted pharmacological properties including demonstrated antitumor efficacy against hepatic, gastric, and breast carcinomas. However, its therapeutic potential in glioma remains unexplored. Ferroptosis, a regulatory cell death pathway dependent on iron content mediated through lethal lipid peroxidation, has become a prospective method for targeted treatment of drug‐resistant malignant tumors. This study confirmed that PAE is a new inducer of ferroptosis in human glioma cells. Inhibition of glioma proliferation, migration, and invasion was observed. Mechanistically, PAE depletes lipid droplets (LDs) and amplifies cytotoxic lipid peroxides (LPO) and reactive oxygen species (ROS); caspase‐independent cell death was achieved. Crucially, ferroptosis inhibitors (ferrostatin‐1, α‐tocopherol) reversed PAE's antineoplastic roles, confirming pathway specificity. These findings position PAE as a dual‐action agent capable of simultaneously inducing ferroptosis and impeding metastatic spread, offering a mechanistically distinct approach to overcome temozolomide resistance in glioma therapeutics.

Transition metal chalcogenides with metallic octahedral and semi-metallic distorted octahedral phases have demonstrated superior electrocatalytic activity for the HER compared to their semiconducting trigonal prismatic counterparts.

Copper-containing nitrite reductase (CuNiR) catalyzes the conversion of nitrite (NO₂ ^–) to nitric oxide (NO), requiring sequential proton delivery through long-range high-pH and primary proton channels. But the proton transfer (PT) and electron transfer (ET) mechanisms during the critical second protonation remain unclear. Here, we investigate these bioenergetic mechanisms using a two-layer ONIOM approach. Results reveal distinct pathways: the high-pH channel features a water-mediated three-stage PT from Glu113 to W_S3, followed by direct PT to Asp98 and proton-coupled β-ET to nitrous acid (HNO₂). In contrast, the primary channel proceeds via water-mediated three-stage PTs from Lys128 to His255 and then a water-mediated two-stage proton-coupled β-ET to HNO₂. Comparative energy analysis shows that the second protonation of NO₂ ^– is the overall rate-limiting step with the long-range high-pH channel serving as the preferred pathway in CuNiR catalysis. These fundamental mechanisms of CuNiR deepen our understanding of the biological denitrification.