New Journal of Chemistry最新文献

{"title":"First-principles design and photovoltaic evaluation of alkali-based M3ClO anti-perovskites for high-efficiency lead-free solar cells","authors":"Md. Sakib Hasan Saikot, Rifat Rafiu, Md. Azizur Rahman, Imtiaz Ahamed Apon, Ali El-Rayyes, Mohd Taukeer Khan, Zubair Ahmad and Mohd Shkir","doi":"10.1039/D5NJ03069B","DOIUrl":"https://doi.org/10.1039/D5NJ03069B","url":null,"abstract":"<p >The global demand for efficient and non-toxic alternatives to lead-based perovskites has spurred interest in novel materials for photovoltaic applications. This work presents a detailed first-principles investigation of the structural, electronic, mechanical, optical, photonic, and thermodynamic properties of alkali-based anti-perovskites M<small>₃</small>ClO (M = K, Rb, Cs, Fr), complemented by SCAPS-1D device simulations. Structural optimization confirms the thermodynamic and mechanical stability of K<small>₃</small>ClO, Rb<small>₃</small>ClO, and Cs<small>₃</small>ClO, while phonon dispersion indicates dynamical robustness in all but Fr<small>₃</small>ClO. The electronic band structures reveal tunable band gaps, with K<small>₃</small>ClO (1.97 eV) and Rb<small>₃</small>ClO (1.566 eV) displaying optimal values for visible light absorption. Optical analyses demonstrate strong UV-visible absorption, low reflectivity, and high dielectric response, particularly in K<small>₃</small>ClO, which enhances its suitability as a solar absorber. Mechanical assessments show that Cs<small>₃</small>ClO and Fr<small>₃</small>ClO possess superior ductility and flexibility, which is favorable for wearable photovoltaic devices. Thermodynamic analyses affirm the compounds’ stability under high temperatures, supporting their potential in durable solar technologies. The optimized device parameters, including absorber thickness, shallow acceptor density, total defect density, and total interface defect density, were employed to perform QE and <em>J</em>–<em>V</em> simulations using SCAPS-1D. Device-level simulations predict power conversion efficiencies of 25.39% for K<small>₃</small>ClO, 23.31% for Rb<small>₃</small>ClO, and 19.72% for Cs<small>₃</small>ClO. These results highlight K<small>₃</small>ClO, Rb<small>₃</small>ClO and Cs<small>₃</small>ClO as promising absorber materials for next-generation, environmentally friendly solar cells. Overall, the study emphasizes the critical connection between intrinsic material properties and practical photovoltaic performance.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 37","pages":" 16340-16369"},"PeriodicalIF":2.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145110321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and low-temperature surface decontamination performance of an ethyl cellulose-g-polyacrylate detergent","authors":"Xunhai Pan, Xiaoyan Lin, Lili Liang and Hailing Xi","doi":"10.1039/D5NJ02087E","DOIUrl":"https://doi.org/10.1039/D5NJ02087E","url":null,"abstract":"<p >Strippable film decontamination is critical for removing radioactive surface contamination during nuclear facility decommissioning and accident response. However, the conventional detergents perform poorly in film formation, freeze easily, and are hard to spray at low temperatures (below 0 °C). In this study, a novel ethyl cellulose-<em>g</em>-polyacrylate (EC-<em>g</em>-PA) detergent was successfully synthesized <em>via</em> benzoyl peroxide (BPO) initiated free-radical polymerization of ethyl cellulose (EC), methyl methacrylate (MMA), butyl acrylate (BA), ethyl methacrylate (EMA), and 2-ethylhexyl acrylate (2-EHA). The synthesized EC-<em>g</em>-PA was characterized by Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), gel permeation chromatography (GPC), and thermogravimetric analysis (TGA). The film-forming and rheological properties of EC-<em>g</em>-PA detergents at low temperatures were systematically investigated and the mechanical properties of the EC-<em>g</em>-PA film were tested. Moreover, the decontamination efficiency of the EC-<em>g</em>-PA detergent on various plates within the temperature range from −10 °C to 25 °C was also investigated. The results demonstrate that the EC-<em>g</em>-PA detergent exhibits excellent low-temperature fluidity (below 0 °C) and colloidal stability. Notably, it demonstrates rapid film formation and complete peelability within 12 h under subzero conditions. The contamination decontamination rate (CDR) exceeds 90% on ceramic tiles (CT), glass (G), stainless steel (SS), and marble (M), while achieving 78.30% on concrete (C) at 0 °C. These results demonstrate that the EC-<em>g</em>-PA detergent shows significant potential for application in nuclear facility decommissioning and accident response at low temperatures.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 36","pages":" 15964-15972"},"PeriodicalIF":2.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145062005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Large-scale identification of PARP7 inhibitors via computational modeling and simulation","authors":"Xiaochen Yang, Baolin Liu and Daixi Li","doi":"10.1039/D5NJ02053K","DOIUrl":"https://doi.org/10.1039/D5NJ02053K","url":null,"abstract":"<p >Poly(ADP-ribose) polymerases (PARPs) are attractive therapeutic targets for cancer. This study focuses on PARP7, a mono(ADP-ribose) polymerase with emerging potential in cancer therapy due to its roles in immune response and tumorigenesis. Using computational modeling, we screened millions of compounds through molecular docking, machine learning based on molecular fingerprints, molecular dynamics (MD) simulations, and ADME profiling. We identified promising PARP7 inhibitor candidates exhibiting higher binding affinity than NAD<small>⁺</small> and comparable affinity to RBN2397, with favorable binding energies and pharmacological properties. MD simulations confirmed complex stability, while interaction analysis revealed key binding residues including conserved residues (Y564/H532) and hydrophobic residues (F575/I542). <em>In silico</em> ADME predictions indicated favorable drug-like properties and pharmacokinetic profiles. This work establishes a foundation for developing novel PARP7 inhibitors, offering new therapeutic strategies for cancer.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 37","pages":" 16320-16332"},"PeriodicalIF":2.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145110422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A selective and sensitive electrochemical sensor for labetalol detection based on a Zr–BDC MOF/MWCNT modified electrode","authors":"Gaurav L. Deolikar, Prashu Jain, Anuj Shrivastava, Shobha Kavad, Sanskruti Kanfade and Ramani V. Motghare","doi":"10.1039/D5NJ02651B","DOIUrl":"https://doi.org/10.1039/D5NJ02651B","url":null,"abstract":"<p >In this study, a novel electrochemical sensor is developed for the highly selective and sensitive detection of labetalol (LAB), a β-blocker, using a highly porous material composed of a zirconium-based metal–organic framework (Zr–BDC MOF) integrated with multi-walled carbon nanotubes (MWCNTs). Various transition metal-based MOFs, including Zr–BDC, Co-BDC, Cu-BDC, Ag-BDC, and Y-BDC, were synthesized <em>via</em> a solvothermal route. These MOFs were incorporated with MWCNTs to fabricate composite materials used to modify glassy carbon electrodes (GCEs). Among the prepared composites, the Zr–BDC/MWCNT/GCE exhibited superior electrocatalytic performance toward LAB oxidation. This enhanced activity is primarily attributed to its high surface area, enhanced electrical conductivity, and the synergistic effect between the Zr–BDC framework and MWCNTs, which collectively reduce the activation energy for the oxidation process. The Zr–BDC MOF was thoroughly characterized both morphologically and electrochemically using a range of analytical techniques. Calibration based on differential pulse voltammograms (DPVs) revealed a linear response for LAB oxidation peak current in the concentration range of 0.1 to 40 μM, with a sensitivity of 2.53 μA μM<small>⁻¹</small>. The detection and quantification limits were calculated as 6.5 × 10<small>⁻⁸</small> M and 19.7 × 10<small>⁻⁸</small> M, respectively, based on a signal-to-noise ratio of 3. The sensor exhibited excellent recovery rates (97–101%) for LAB detection in pharmaceutical formulations and real samples like urine, confirming its reliability and accuracy in complex matrices.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 36","pages":" 15923-15936"},"PeriodicalIF":2.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145062000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Expression of concern: UV365 light promoted catalyst-free synthesis of pyrimido[4,5-b]quinoline-2,4-diones in aqueous-glycerol medium","authors":"Geetmani Singh Nongthombam, George Kupar Kharmawlong, John Elisa Kumar and Rishanlang Nongkhlaw","doi":"10.1039/D5NJ90125A","DOIUrl":"https://doi.org/10.1039/D5NJ90125A","url":null,"abstract":"<p >Expression of concern for ‘UV<small>₃₆₅</small> light promoted catalyst-free synthesis of pyrimido[4,5-<em>b</em>]quinoline-2,4-diones in aqueous-glycerol medium’ by Geetmani Singh Nongthombam <em>et al.</em>, <em>New J. Chem.</em>, 2018, <strong>42</strong>, 9436–9442, https://doi.org/10.1039/C8NJ01459K.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 36","pages":" 15980-15980"},"PeriodicalIF":2.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/nj/d5nj90125a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145062007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design and synthesis of Rh nanoparticle-decorated Ag2S nanostructures for enhanced near-infrared photothermal and photocatalytic antibacterial applications","authors":"Peiyi Bai, Peng Duan, Yanbin Meng, Wanli Guo and Kuankuan Xu","doi":"10.1039/D5NJ02643A","DOIUrl":"https://doi.org/10.1039/D5NJ02643A","url":null,"abstract":"<p >This study reports the synthesis of Ag<small>₂</small>S/Rh nanostructures for enhanced antibacterial activity through combined photothermal and photocatalytic mechanisms under near-infrared (NIR) irradiation. The nanoparticles were prepared using a facile deposition method and characterized by XRD, TEM, and XPS. Photothermal experiments demonstrated rapid and efficient temperature elevation under NIR light, with Rh decoration significantly enhancing photothermal conversion. Antibacterial activity against <em>S. pyogenes</em> and <em>P. aeruginosa</em> was evaluated, showing near-complete bacterial inactivation under optimized conditions. Mechanistic investigations confirmed that hydroxyl (˙OH) and superoxide (O<small>₂</small>˙<small>⁻</small>) radicals, generated <em>via</em> photocatalysis, synergistically enhance bacterial inhibition. ESR spectra provided direct evidence of ROS production, correlating with reduced bacterial viability. These findings highlighted the potential of Ag<small>₂</small>S/Rh composites as advanced materials for combating drug-resistant pathogens <em>via</em> NIR-driven photothermal and photocatalytic mechanisms.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 36","pages":" 15937-15947"},"PeriodicalIF":2.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145062002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel fluorescent sensing system based on pH-responsive carbon dots for the identification and detection of bacteria","authors":"Liaoliao Xie, Zhaomeng Sun, Xiaoqing Zhang, Baoxin Li and Mei Liu","doi":"10.1039/D5NJ02778K","DOIUrl":"https://doi.org/10.1039/D5NJ02778K","url":null,"abstract":"<p >Identifying and detecting bacteria are crucial for ensuring food safety and environmental monitoring. We have developed a detection system based on pH-responsive fluorescent carbon dots (pH-CDs). This system leverages the fact that <em>Staphylococcus aureus</em> (<em>S. aureus</em>) and <em>Escherichia coli</em> (<em>E. coli</em>) exhibit significantly higher sugar metabolism capabilities compared to other foodborne pathogens, enabling the identification and detection of <em>S. aureus</em> and <em>E. coli.</em> As the pH of the solution increased from 3 to 7.5, the fluorescence intensity of the pH-CDs gradually decreased. In the presence of glucose and lactose, <em>S. aureus</em> and <em>E. coli</em> participated in metabolic processes, which converted these sugars into acidic products, thereby inducing a reduction in the solution pH. The decrease in pH, in turn, triggered an enhancement in the fluorescence intensity of pH-CDs. Therefore, the pH-CD sensor enabled quantitative detection of <em>S. aureus</em> and <em>E. coli</em> with a robust linear response (<em>R</em><small>²</small> &gt; 0.99), detection limits of 3–6 CFU mL<small>⁻¹</small>, and reliable recoveries of 97–102% in real water samples, confirming its suitability for application. Furthermore, pH-CDs can also be utilized to identify <em>S. aureus</em> and <em>E. coli</em>, which differ in their capacity to metabolize lactose. The proposed fluorescent sensing system provides a novel approach for the rapid identification and quantification of <em>S. aureus</em> and <em>E. coli</em>, holding significant potential for practical applications.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 36","pages":" 15973-15979"},"PeriodicalIF":2.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145062006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New phenylpropanoids isolated from Silybum marianum (L.) Gaertn. and their anti-steatotic activity in vitro","authors":"Juan Pan, Chen Zhang, Jing Wang, Zhi-Chao Hao, Wei Guan, Qing-Shan Chen, Li-Li Zhang, Xin-Yue Wu, Da-Lin Li, Hai-Xue Kuang, Bing-You Yang and Yan Liu","doi":"10.1039/D5NJ02834E","DOIUrl":"https://doi.org/10.1039/D5NJ02834E","url":null,"abstract":"<p >This study aimed at searching for natural biological secondary metabolites with diverse structures sourced from a traditional Chinese medicinal plant, <em>Silybum marianum.</em> A total of eighteen phenylpropanoids were isolated from the seeds of <em>Silybum marianum</em> (L.) Gaertn. Of these, four compounds (<strong>1–4</strong>) were new, and three compounds (<strong>5–7</strong>) were the first to be isolated from the Asteraceae family. Their structures were determined through MS, 1D- and 2D-NMR spectroscopic data, and ECD calculation methods. Meanwhile, the anti-steatotic activity of all isolates was evaluated using an FFA (free fatty acid)-induced HepG2 cell model. The results indicated that compounds <strong>1</strong> and <strong>15</strong> exhibited stronger activity compared to the positive drug group.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 36","pages":" 15903-15910"},"PeriodicalIF":2.5,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145061997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A CuMo dual-doped Ni3S2 porous ultrathin nanosheet as an efficient bifunctional electrocatalyst for urea–water electrolysis","authors":"Jiefei Li, Mingyang Song, Xianrong Meng and Xingyue Qi","doi":"10.1039/D5NJ02719E","DOIUrl":"https://doi.org/10.1039/D5NJ02719E","url":null,"abstract":"<p >The development of efficient and energy-saving electrocatalysts for urea-assisted hydrogen production has attracted considerable attention in sustainable energy technologies. In this work, a three-dimensional porous CuMo dual-doped Ni<small>₃</small>S<small>₂</small> ultrathin nanosheet (CuMo–Ni<small>₃</small>S<small>₂</small>) catalyst was successfully synthesized <em>via</em> a one-step hydrothermal method on Ni foam. The synergistic doping of Cu and Mo elements induced a remarkable morphology transformation of Ni<small>₃</small>S<small>₂</small> from nanofold structures to porous ultrathin nanosheets, significantly enhancing the electrochemical active surface area and exposing abundant active sites. The resulting catalyst exhibited excellent activity and durability for both the urea oxidation reaction (UOR) and the hydrogen evolution reaction (HER). Specifically, the catalyst required only 1.40 V (<em>vs.</em> RHE) to achieve a current density of 10 mA cm<small>⁻²</small> for the UOR, and a low overpotential of 115 mV for the HER at the same current density. Notably, the catalyst maintained stable performance after 50 h of continuous operation with no significant activity decay. Furthermore, the overall urea electrolyzer constructed with CuMo–Ni<small>₃</small>S<small>₂</small> as both UOR and HER catalysts only required a cell voltage of 1.55 V to deliver a current density of 10 mA cm<small>⁻²</small>. This study provides an effective approach for developing low-cost, high-performance electrocatalysts for sustainable hydrogen production through urea electrolysis.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 37","pages":" 16455-16463"},"PeriodicalIF":2.5,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145110375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Smartphone-assisted colorimetric detection of tobramycin based on a dual-split aptamer remodeling-initiated target-hybridization chain reaction","authors":"Shuanglong Ying, Mei Li, Qian Song and Qingyou Cai","doi":"10.1039/D5NJ02819A","DOIUrl":"https://doi.org/10.1039/D5NJ02819A","url":null,"abstract":"<p >The extensively used tobramycin (TOB) impacts human health and the ecological environment. Herein, we propose a smartphone-assisted, RGB-dependent method for colorimetrically detecting TOB using a dual split aptamer-initiated target hybridization chain reaction (HCR). In our method, four DNA sequences were designed: Sp-a, Sp-b, hairpin H1, and H2. Sp-a and Sp-b contained one split aptamer sequence and one split trigger sequence, respectively, which specifically bound to the target, TOB, forming a ternary complex, bringing the two split triggers close together. This initiated a trigger-H1 reaction, the opening of H1, the hybridization of HI with H2, and the opening of H2. This alternating H1/H2 opening initiated HCR amplification, forming a long double-stranded DNA (dsDNA) structure that did not bind to all the gold nanoparticles (AuNPs), ultimately resulting in some unbound AuNPs and a color change. As the TOB concentration increased, the system's color shifted from wine to blue, facilitating the sensitive colorimetric detection of TOB. The linear detection ranges for UV-Vis spectrometry and smartphone-based sensing were 10 pg mL<small>⁻¹</small>–150 ng mL<small>⁻¹</small> and 10 pg mL<small>⁻¹</small>–150 ng mL<small>⁻¹</small>, with LODs of 2.49 pg mL<small>⁻¹</small> and 18.52 pg mL<small>⁻¹</small>, respectively. The highly specific and high-practicability method developed in this study showed good recovery rates in actual milk and lake water samples, providing a new on-site and visual approach for TOB detection.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 38","pages":" 16734-16739"},"PeriodicalIF":2.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}