Pub Date : 2026-07-15Epub Date: 2026-03-11DOI: 10.1016/j.ccr.2026.217808
Parinaz Mofazali , Minoosh Lalinia , Jeffrey D. Gross , Ali Samadi
The review examines molecularly imprinted polymers (MIPs) technology and its potential applications to present current scientific progress in the field. It highlights that MIPs production at an industrial scale faces difficulties because different types of intermolecular interactions and polymerization conditions and material performance create complex synthesis challenges. Emphasis is placed on the versatility of MIPs in environmental monitoring, the food industry, extraction, sensors, drug delivery, and biomedicine, with the discussion on the integration of MIPs pointing out the possibilities for enhancing accuracy and reliability. Furthermore, combining MIPs with analytical and computational methods creates new opportunities for qualitative and quantitative evaluation. In this light, the application of artificial intelligence (AI) to improve MIP performance, expedite polymerization procedures, and forecast ideal monomer-template interactions is expanding. This manuscript offers a fresh viewpoint using combined MIP applications in biosensing, drug delivery, environmental treatment, food safety, and catalysis with AI-driven strategies. It also aims to establish a framework for the future development of the next generation of smart and sustainable technologies.
{"title":"Molecularly imprinted polymers: applications, computational approaches, and the transformative role of artificial intelligence","authors":"Parinaz Mofazali , Minoosh Lalinia , Jeffrey D. Gross , Ali Samadi","doi":"10.1016/j.ccr.2026.217808","DOIUrl":"10.1016/j.ccr.2026.217808","url":null,"abstract":"<div><div>The review examines molecularly imprinted polymers (MIPs) technology and its potential applications to present current scientific progress in the field. It highlights that MIPs production at an industrial scale faces difficulties because different types of intermolecular interactions and polymerization conditions and material performance create complex synthesis challenges. Emphasis is placed on the versatility of MIPs in environmental monitoring, the food industry, extraction, sensors, drug delivery, and biomedicine, with the discussion on the integration of MIPs pointing out the possibilities for enhancing accuracy and reliability. Furthermore, combining MIPs with analytical and computational methods creates new opportunities for qualitative and quantitative evaluation. In this light, the application of artificial intelligence (AI) to improve MIP performance, expedite polymerization procedures, and forecast ideal monomer-template interactions is expanding. This manuscript offers a fresh viewpoint using combined MIP applications in biosensing, drug delivery, environmental treatment, food safety, and catalysis with AI-driven strategies. It also aims to establish a framework for the future development of the next generation of smart and sustainable technologies.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"559 ","pages":"Article 217808"},"PeriodicalIF":23.5,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-07-15Epub Date: 2026-03-11DOI: 10.1016/j.ccr.2026.217797
Rui Wang , Xingqiao Deng , Bo Hu , Mule Vijayalakshmi , Hui Tang , Liang He , Xuemeng Liu , Ch. Venkata Reddy , Kakarla Raghava Reddy , Jaesool Shim , Tejraj M. Aminabhavi
Transition metal sulfides (TMSs) are compounds composed of sulfur anions and one or more transition metal cations. They are characterized by having multiple crystal phases and electronic structures, including metallic, semiconducting, and insulating states. These tunable and controllable polycrystalline phases and electronic structures endow TMSs with unique physical and electrochemical properties, making them highly promising for energy-sector applications. Even though significant progress has been made in this field, most studies remain confined to idealized systems with only half-reactions, lacking a systematic understanding of the relationship between the intrinsic properties of materials and catalytic mechanisms, and ignoring the essential differences between half-reactions and complete reaction systems. To fully exploit the potential advantages of TMSs, it is necessary to clarify their mechanism of action in different catalytic processes systematically to establish a clear correlation between structural characteristics, intrinsic properties, and catalytic activity to gradually shift from qualitative studies focusing on single half-reactions to full-reaction application research in order to promote their practical development at the industrial and commercial scales. This review systematically summarizes recent advances in TMS-based electrocatalysts, covering preparation methods, structural features, and modification strategies, to establish a framework for rational structural design. Then elucidates the key electrocatalytic mechanisms that correlate catalytic performance with structural characteristics, thereby guiding the development of efficient catalysts. Finally, the review critically evaluates the application of TMS-based electrocatalysts in energy conversion devices beyond isolated half-reaction studies, identifies current challenges in practical implementation and commercialization, and outlines potential directions for future development.
{"title":"Advances in transition metal sulfides: Synthesis, properties, and modification strategies for electrocatalysis and energy conversion applications","authors":"Rui Wang , Xingqiao Deng , Bo Hu , Mule Vijayalakshmi , Hui Tang , Liang He , Xuemeng Liu , Ch. Venkata Reddy , Kakarla Raghava Reddy , Jaesool Shim , Tejraj M. Aminabhavi","doi":"10.1016/j.ccr.2026.217797","DOIUrl":"10.1016/j.ccr.2026.217797","url":null,"abstract":"<div><div>Transition metal sulfides (TMSs) are compounds composed of sulfur anions and one or more transition metal cations. They are characterized by having multiple crystal phases and electronic structures, including metallic, semiconducting, and insulating states. These tunable and controllable polycrystalline phases and electronic structures endow TMSs with unique physical and electrochemical properties, making them highly promising for energy-sector applications. Even though significant progress has been made in this field, most studies remain confined to idealized systems with only half-reactions, lacking a systematic understanding of the relationship between the intrinsic properties of materials and catalytic mechanisms, and ignoring the essential differences between half-reactions and complete reaction systems. To fully exploit the potential advantages of TMSs, it is necessary to clarify their mechanism of action in different catalytic processes systematically to establish a clear correlation between structural characteristics, intrinsic properties, and catalytic activity to gradually shift from qualitative studies focusing on single half-reactions to full-reaction application research in order to promote their practical development at the industrial and commercial scales. This review systematically summarizes recent advances in TMS-based electrocatalysts, covering preparation methods, structural features, and modification strategies, to establish a framework for rational structural design. Then elucidates the key electrocatalytic mechanisms that correlate catalytic performance with structural characteristics, thereby guiding the development of efficient catalysts. Finally, the review critically evaluates the application of TMS-based electrocatalysts in energy conversion devices beyond isolated half-reaction studies, identifies current challenges in practical implementation and commercialization, and outlines potential directions for future development.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"559 ","pages":"Article 217797"},"PeriodicalIF":23.5,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This paper presents the spectral study results for the photolysis and radiolysis of a cationic dye, namely crystal violet (CV), dissolved in water, under the influence of ultraviolet (UV) radiation and a pulsed electron beam (e-beam) with an electron energy of 170 keV. UV irradiation was performed using KrCl (222 nm) and XeBr (282 nm) excilamps. The influence of H2O2 and Na2S2O8 additives, CV concentration, solution volume, and combined UV irradiation on the dye degradation kinetics was studied. Under 222-nm irradiation in the presence of H2O2, the degradation followed pseudo-first-order kinetics with a rate constant of 0.16 ± 0.01 min−1. Dual-wavelength UV irradiation with both KrCl and XeBr excilamps exhibited a synergistic effect. When exposed to e-beam irradiation with a pulse number of up to 1600 pulses and a repetition rate of 1 Hz, CV decolorization was recorded even without the addition of oxidizing agents. E-beam irradiation caused the accumulation and subsequent destruction of intermediate products absorbing in the range of 350–450 nm. The toxicity of aqueous CV solutions subjected to e-beam irradiation was assessed with the use of a phytotest method. A comparative analysis of UV and e-beam irradiation showed that the latter provided a comparable or higher CV conversion efficiency compared to 10-min UV treatment. The findings confirmed the prospects of using KrCl/H2O2 and e-beam irradiation methods for dye removal from wastewater.
{"title":"Transformation of crystal violet in water under the influence of UV and e-beam radiation","authors":"О.N. Tchaikovskaya , E.N. Bocharnikova , V.I. Solomonov , A.V. Spirina , A.S. Makarova , M. Gomez , M.D. Murcia","doi":"10.1016/j.jphotochem.2026.117089","DOIUrl":"10.1016/j.jphotochem.2026.117089","url":null,"abstract":"<div><div>This paper presents the spectral study results for the photolysis and radiolysis of a cationic dye, namely crystal violet (CV), dissolved in water, under the influence of ultraviolet (UV) radiation and a pulsed electron beam (e-beam) with an electron energy of 170 keV. UV irradiation was performed using KrCl (222 nm) and XeBr (282 nm) excilamps. The influence of H<sub>2</sub>O<sub>2</sub> and Na<sub>2</sub>S<sub>2</sub>O<sub>8</sub> additives, CV concentration, solution volume, and combined UV irradiation on the dye degradation kinetics was studied. Under 222-nm irradiation in the presence of H<sub>2</sub>O<sub>2</sub>, the degradation followed pseudo-first-order kinetics with a rate constant of 0.16 ± 0.01 min<sup>−1</sup>. Dual-wavelength UV irradiation with both KrCl and XeBr excilamps exhibited a synergistic effect. When exposed to e-beam irradiation with a pulse number of up to 1600 pulses and a repetition rate of 1 Hz, CV decolorization was recorded even without the addition of oxidizing agents. <em>E</em>-beam irradiation caused the accumulation and subsequent destruction of intermediate products absorbing in the range of 350–450 nm. The toxicity of aqueous CV solutions subjected to e-beam irradiation was assessed with the use of a phytotest method. A comparative analysis of UV and e-beam irradiation showed that the latter provided a comparable or higher CV conversion efficiency compared to 10-min UV treatment. The findings confirmed the prospects of using KrCl/H<sub>2</sub>O<sub>2</sub> and e-beam irradiation methods for dye removal from wastewater.</div></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":"476 ","pages":"Article 117089"},"PeriodicalIF":4.7,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171699","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}
In this work, two new covalent organic polymers (COPs), namely TAPA-CTP and TAPD-CTP, were successfully synthesized using a one-pot solvothermal method (CTP-6-CHO = hexa(4-formyl-phenoxy)cyclotriphosphazene, TAPA = tris(4-aminophenyl)amine, TAPD = N,N,N′,N′-tetrakis(4-aminophenyl)-1,4-phenylenediamine). Both TAPA-CTP and TAPD-CTP exhibit broad spectral absorption across the ultraviolet-visible-near infrared region, enabling efficient solar energy utilization. Under simulated sunlight, the surface temperatures of TAPA-CTP and TAPD-CTP powder rapidly reached 229.0 °C and 263.5 °C within 60 s, respectively. The temperatures of TAPA-CTP and TAPD-CTP dispersions (0.33 mg mL−1) can also rise from room temperature to 55.1 °C and 61.5 °C under simulated sunlight, achieving photothermal conversion efficiencies of 45.3% and 65.4%, respectively. Furthermore, TAPA-CTP and TAPD-CTP show promise for photothermal-assisted photocatalytic reduction of hexavalent chromium (Cr(VI)). In particular, TAPD-CTP showed 96.0% removal of Cr(VI) in 8 min with no sacrificial agents, giving a high reaction rate constant of 0.402 min−1. In addition, owing to the abundant nitrogen sites and conjugated groups in their frameworks, both TAPA-CTP and TAPD-CTP exhibit outstanding iodine adsorption capacities of 2.51 and 3.87 g g−1, respectively. This study provides valuable insights into the design and synthesis of metal-free functional materials for the efficient removal of hazardous pollutants.
{"title":"Rationally designed bifunctional covalent organic polymers for broad-spectrum-driven photothermal catalytic Cr(VI) reduction and iodine capture","authors":"Gu-Yu Zhu, Heng Su, Yu-Hui Luo, Xin Wang, Xue-Meng Jia, Dong-En Zhang","doi":"10.1016/j.jphotochem.2026.117078","DOIUrl":"10.1016/j.jphotochem.2026.117078","url":null,"abstract":"<div><div>In this work, two new covalent organic polymers (COPs), namely TAPA-CTP and TAPD-CTP, were successfully synthesized using a one-pot solvothermal method (CTP-6-CHO = hexa(4-formyl-phenoxy)cyclotriphosphazene, TAPA = tris(4-aminophenyl)amine, TAPD = N,N,N′,N′-tetrakis(4-aminophenyl)-1,4-phenylenediamine). Both TAPA-CTP and TAPD-CTP exhibit broad spectral absorption across the ultraviolet-visible-near infrared region, enabling efficient solar energy utilization. Under simulated sunlight, the surface temperatures of TAPA-CTP and TAPD-CTP powder rapidly reached 229.0 °C and 263.5 °C within 60 s, respectively. The temperatures of TAPA-CTP and TAPD-CTP dispersions (0.33 mg mL<sup>−1</sup>) can also rise from room temperature to 55.1 °C and 61.5 °C under simulated sunlight, achieving photothermal conversion efficiencies of 45.3% and 65.4%, respectively. Furthermore, TAPA-CTP and TAPD-CTP show promise for photothermal-assisted photocatalytic reduction of hexavalent chromium (Cr(VI)). In particular, TAPD-CTP showed 96.0% removal of Cr(VI) in 8 min with no sacrificial agents, giving a high reaction rate constant of 0.402 min<sup>−1</sup>. In addition, owing to the abundant nitrogen sites and conjugated groups in their frameworks, both TAPA-CTP and TAPD-CTP exhibit outstanding iodine adsorption capacities of 2.51 and 3.87 g g<sup>−1</sup>, respectively. This study provides valuable insights into the design and synthesis of metal-free functional materials for the efficient removal of hazardous pollutants.</div></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":"476 ","pages":"Article 117078"},"PeriodicalIF":4.7,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171733","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}
Pub Date : 2026-07-01Epub Date: 2026-02-09DOI: 10.1016/j.talanta.2026.129523
Shuang Cai , Bao-Wen Fan , Jia Qin , Cheng-Yang Pu , Ya-Jian Qin , Cong-Ting Wu , Wen Xu , Jing Li
Early diagnosis and therapeutic intervention for Alzheimer's disease (AD) necessitate advanced tools for detecting acetylcholinesterase (AChE) activity and screening AChE inhibitors (AChEIs). This study developed a novel bimetallic MOF nanozyme, Cu–NH2–88B(Fe), exhibiting significant peroxidase-like activity. This nanozyme was integrated with AChE to construct a dual-enzyme cascade biosensing platform, which achieved highly sensitive AChE detection, with a detection limit of 0.01 mU/mL, and demonstrated excellent accuracy in fetal bovine serum (spiked recoveries: 92.07–111.09%). Additionally, the platform also enabled quantitative assessment of synthetic AChEIs, determining IC50 values for donepezil (9.85 nM), neostigmine (1.41 μM), huperzine A (6.21 μM), and galantamine (611.31 μM), all of which exhibited broad linear ranges and high sensitivity. All four compounds exhibited a broad linear range and excellent sensitivity. Innovatively, the platform was applied to screen AChE inhibitory activity in seven traditional Chinese medicines (TCMs). Crucially, when comparing four extraction methods, ultrasound-assisted extraction (UAE) proved most effective in liberating active compounds. The UAE-obtained extract of Poria cocos (Yunnan) showed the strongest inhibition, achieving an AChE inhibition rate of 39.03% at 0.01 mg/mL. Notably, the screening results across different species, origins, and extraction methods (including the superior UAE) showed high consistency with the classical Ellman method, validating the platform's reliability. This study not only provides a low-cost, easy-to-operate, sensitive, and reliable analytical strategy for AChE activity detection and AChE inhibitor development, but more importantly, it successfully applies nanozyme technology to the complex system of TCMs, offering strong technical support for the screening and preliminary identification of potential anti-AD active components from TCM resources.
{"title":"From biosensing to herbal discovery: A nanozyme cascade platform for acetylcholinesterase monitoring and inhibitor screening in synthetic and natural sources","authors":"Shuang Cai , Bao-Wen Fan , Jia Qin , Cheng-Yang Pu , Ya-Jian Qin , Cong-Ting Wu , Wen Xu , Jing Li","doi":"10.1016/j.talanta.2026.129523","DOIUrl":"10.1016/j.talanta.2026.129523","url":null,"abstract":"<div><div>Early diagnosis and therapeutic intervention for Alzheimer's disease (AD) necessitate advanced tools for detecting acetylcholinesterase (AChE) activity and screening AChE inhibitors (AChEIs). This study developed a novel bimetallic MOF nanozyme, Cu–NH<sub>2</sub>–88B(Fe), exhibiting significant peroxidase-like activity. This nanozyme was integrated with AChE to construct a dual-enzyme cascade biosensing platform, which achieved highly sensitive AChE detection, with a detection limit of 0.01 mU/mL, and demonstrated excellent accuracy in fetal bovine serum (spiked recoveries: 92.07–111.09%). Additionally, the platform also enabled quantitative assessment of synthetic AChEIs, determining IC<sub>50</sub> values for donepezil (9.85 nM), neostigmine (1.41 μM), huperzine A (6.21 μM), and galantamine (611.31 μM), all of which exhibited broad linear ranges and high sensitivity. All four compounds exhibited a broad linear range and excellent sensitivity. Innovatively, the platform was applied to screen AChE inhibitory activity in seven traditional Chinese medicines (TCMs). Crucially, when comparing four extraction methods, ultrasound-assisted extraction (UAE) proved most effective in liberating active compounds. The UAE-obtained extract of <em>Poria cocos</em> (Yunnan) showed the strongest inhibition, achieving an AChE inhibition rate of 39.03% at 0.01 mg/mL. Notably, the screening results across different species, origins, and extraction methods (including the superior UAE) showed high consistency with the classical Ellman method, validating the platform's reliability. This study not only provides a low-cost, easy-to-operate, sensitive, and reliable analytical strategy for AChE activity detection and AChE inhibitor development, but more importantly, it successfully applies nanozyme technology to the complex system of TCMs, offering strong technical support for the screening and preliminary identification of potential anti-AD active components from TCM resources.</div></div>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"304 ","pages":"Article 129523"},"PeriodicalIF":6.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-07-01Epub Date: 2026-01-26DOI: 10.1016/j.jphotochem.2026.117060
Zhengrong Xia , Jing Wang , Yan Xu , Wang Zhao , Weiwei Zhou , Mingjun Song
The development of high-performance and non-rare-earth deep-red-emitting phosphor is of great significance for indoor plant cultivation. In this research, a novel kind of double perovskite Ba3Gd2WO9:Mn4+ phosphor is synthesized through high-temperature solid-state method. Its electronic band and crystal structure, as well as luminescence properties were systematically investigated. X-ray diffraction and Rietveld refinement confirmed the formation of a pure phase and successful incorporation of Mn4+ into the Ba3Gd2WO9 lattice. Under NUV excitation, the emission spectra exhibited an intense far-red emission peak at 690 nm, attributed to the (Wu et al., 2019) 2Eg → 4A2g transition of Mn4+. The optimal doping concentration of Mn4+ is 0.004, and the primary quenching mechanism was identified to be electric dipole-dipole interactions between Mn4+ ions. Crystal field analysis revealed that Mn4+ is located in a strong octahedral field in Ba3Gd2WO9, with a Dq/B value of 2.48. Finally, far-red LED device was fabricated using Ba3Gd2WO9:0.004Mn4+ phosphor, and its electroluminescent spectrum showed a large overlap with the absorption spectrum of phytochrome PFR, indicating its potential application for indoor plant growth illumination.
开发高性能、非稀土深红光荧光粉对室内植物栽培具有重要意义。本研究采用高温固相法合成了一种新型双钙钛矿Ba3Gd2WO9:Mn4+荧光粉。系统地研究了其电子能带、晶体结构和发光性能。x射线衍射和Rietveld细化证实了纯相的形成和Mn4+成功结合到Ba3Gd2WO9晶格中。在NUV激发下，发射光谱在690 nm处呈现出强烈的远红发射峰，这是由于（Wu et al., 2019） Mn4+发生2Eg→4A2g跃迁。Mn4+的最佳掺杂浓度为0.004，主要猝灭机制为Mn4+离子之间的电偶极-偶极相互作用。晶体场分析表明，Mn4+在Ba3Gd2WO9中处于强八面体场，Dq/B值为2.48。最后，利用Ba3Gd2WO9:0.004Mn4+荧光粉制备了远红色LED器件，其电致发光光谱与光敏色素PFR的吸收光谱有较大的重叠，表明其在室内植物生长照明方面具有潜在的应用前景。
{"title":"Design of rare-earth-free Ba3Gd2WO9:Mn4+ phosphor with excellent responsiveness to phytochrome PFR for the indoor plant cultivation","authors":"Zhengrong Xia , Jing Wang , Yan Xu , Wang Zhao , Weiwei Zhou , Mingjun Song","doi":"10.1016/j.jphotochem.2026.117060","DOIUrl":"10.1016/j.jphotochem.2026.117060","url":null,"abstract":"<div><div>The development of high-performance and non-rare-earth deep-red-emitting phosphor is of great significance for indoor plant cultivation. In this research, a novel kind of double perovskite Ba<sub>3</sub>Gd<sub>2</sub>WO<sub>9</sub>:Mn<sup>4+</sup> phosphor is synthesized through high-temperature solid-state method. Its electronic band and crystal structure, as well as luminescence properties were systematically investigated. X-ray diffraction and Rietveld refinement confirmed the formation of a pure phase and successful incorporation of Mn<sup>4+</sup> into the Ba<sub>3</sub>Gd<sub>2</sub>WO<sub>9</sub> lattice. Under NUV excitation, the emission spectra exhibited an intense far-red emission peak at 690 nm, attributed to the (Wu et al., 2019) <sup>2</sup>E<sub>g</sub> → <sup>4</sup>A<sub>2g</sub> transition of Mn<sup>4+</sup>. The optimal doping concentration of Mn<sup>4+</sup> is 0.004, and the primary quenching mechanism was identified to be electric dipole-dipole interactions between Mn<sup>4+</sup> ions. Crystal field analysis revealed that Mn<sup>4+</sup> is located in a strong octahedral field in Ba<sub>3</sub>Gd<sub>2</sub>WO<sub>9</sub>, with a <em>D</em><sub>q</sub>/<em>B</em> value of 2.48. Finally, far-red LED device was fabricated using Ba<sub>3</sub>Gd<sub>2</sub>WO<sub>9</sub>:0.004Mn<sup>4+</sup> phosphor, and its electroluminescent spectrum showed a large overlap with the absorption spectrum of phytochrome P<sub>FR</sub>, indicating its potential application for indoor plant growth illumination.</div></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":"476 ","pages":"Article 117060"},"PeriodicalIF":4.7,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081388","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}
Pub Date : 2026-07-01Epub Date: 2026-01-27DOI: 10.1016/j.jphotochem.2026.117066
Kapil Dev Mahato
Machine learning (ML) has emerged as a powerful approach for accelerating the design of efficient organic solar cells (OSCs) by correlating molecular features with device performance. However, predictive modeling of power conversion efficiency (PCE) remains challenging due to the small size and heterogeneity of available experimental datasets. In this study, we propose a robust and data-efficient ensemble learning framework for accurately predicting PCE in donor-acceptor (D-A) molecular pairs. A dataset of 319 experimentally derived D-A combinations, containing key electronic and molecular descriptors, was employed to develop five regression models: Fine Tree (FT), Medium Tree (MT), Coarse Tree (CT), Bagged Tree (BGT), and Boosted Tree (BST). Among the models examined, the BST ensemble outperformed the others, achieving an R2 of 88.75%, a minimum MAE of 0.522, and an RMSE of 0.725 for validation, as well as an R2 of 85.26%, a minimum MAE of 0.549, and an RMSE of 0.734 for testing. The proposed framework integrates SMILES-derived molecular fingerprints with ensemble learning to capture complex, nonlinear interactions between donor and acceptor features, enabling the reliable estimation of efficiency even with limited data. This work highlights that data-driven ensemble approaches can serve as accurate and computationally economical methods for estimating the physical/chemical properties of OSC. The outcomes are expected to enable researchers to conduct rapid screening and develop next-generation OSC materials.
{"title":"Predicting power conversion efficiency in donor-acceptor pairs for organic solar cells using machine learning ensemble models","authors":"Kapil Dev Mahato","doi":"10.1016/j.jphotochem.2026.117066","DOIUrl":"10.1016/j.jphotochem.2026.117066","url":null,"abstract":"<div><div>Machine learning (ML) has emerged as a powerful approach for accelerating the design of efficient organic solar cells (OSCs) by correlating molecular features with device performance. However, predictive modeling of power conversion efficiency (PCE) remains challenging due to the small size and heterogeneity of available experimental datasets. In this study, we propose a robust and data-efficient ensemble learning framework for accurately predicting PCE in donor-acceptor (D-A) molecular pairs. A dataset of 319 experimentally derived D-A combinations, containing key electronic and molecular descriptors, was employed to develop five regression models: Fine Tree (FT), Medium Tree (MT), Coarse Tree (CT), Bagged Tree (BGT), and Boosted Tree (BST). Among the models examined, the BST ensemble outperformed the others, achieving an R<sup>2</sup> of 88.75%, a minimum MAE of 0.522, and an RMSE of 0.725 for validation, as well as an R<sup>2</sup> of 85.26%, a minimum MAE of 0.549, and an RMSE of 0.734 for testing. The proposed framework integrates SMILES-derived molecular fingerprints with ensemble learning to capture complex, nonlinear interactions between donor and acceptor features, enabling the reliable estimation of efficiency even with limited data. This work highlights that data-driven ensemble approaches can serve as accurate and computationally economical methods for estimating the physical/chemical properties of OSC. The outcomes are expected to enable researchers to conduct rapid screening and develop next-generation OSC materials.</div></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":"476 ","pages":"Article 117066"},"PeriodicalIF":4.7,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146057600","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}
Pub Date : 2026-07-01Epub Date: 2026-02-07DOI: 10.1016/j.talanta.2026.129521
Ana Belén Martínez-Piernas , Irene Sánchez-Trujillo , Carlos Vereda-Alonso , María del Mar López-Guerrero , Elisa Isabel Vereda-Alonso
A magnetic solid-phase extraction (MSPE) method based on a green magnetic graphene oxide material (d-M@GO) was developed and validated for the simultaneous determination of 20 contaminants of emerging concern (CECs), including pharmaceuticals and transformation products, in wastewater using liquid chromatography–high-resolution mass spectrometry (LC-HRMS). The adsorption behaviour of analytes on d-M@GO was investigated through kinetic and equilibrium modelling, indicating mass-transfer-limited adsorption consistent with a linear isotherm. A two-zone kinetic model, accounting for fast and slow adsorption regions, provided the best fitting for most compounds, confirming the coexistence of easily accessible and diffusion-limited adsorption sites.
The MSPE procedure was optimised to establish the most efficient adsorption and elution conditions. Method validation in treated urban wastewater demonstrated its suitability as a green alternative to conventional solid-phase extraction. Eighteen of the twenty analytes showed recoveries between 70% and 120%, with RSDs below 20%. Low method quantification limits (MQLs) were determined, ranging from 2 to 20 ng/L. Application of the method for the analysis of five wastewater samples enabled the quantification of up to 19 analytes at concentrations ranging from 6.37 to 1321 ng/L. In addition, non-target screening using MS-DIAL open-source software (a platform for untargeted metabolomics and lipidomics data processing) expanded the analytical scope, allowing the tentative identification of 24 additional CECs, five of which were confirmed using reference standards. The combination of target and non-target analyses demonstrates the capability of the method for comprehensive monitoring of CECs in wastewater. With a 60–70% lower carbon footprint than conventional SPE approaches, the d-M@GO-MSPE–LC-HRMS workflow represents a robust, rapid, and sustainable solution.
{"title":"Rapid magnetic solid-phase extraction approach employing a modified graphene oxide nanomaterial for the determination of 20 pharmaceuticals and transformation products in treated urban wastewater","authors":"Ana Belén Martínez-Piernas , Irene Sánchez-Trujillo , Carlos Vereda-Alonso , María del Mar López-Guerrero , Elisa Isabel Vereda-Alonso","doi":"10.1016/j.talanta.2026.129521","DOIUrl":"10.1016/j.talanta.2026.129521","url":null,"abstract":"<div><div>A magnetic solid-phase extraction (MSPE) method based on a green magnetic graphene oxide material (d-M@GO) was developed and validated for the simultaneous determination of 20 contaminants of emerging concern (CECs), including pharmaceuticals and transformation products, in wastewater using liquid chromatography–high-resolution mass spectrometry (LC-HRMS). The adsorption behaviour of analytes on d-M@GO was investigated through kinetic and equilibrium modelling, indicating mass-transfer-limited adsorption consistent with a linear isotherm. A two-zone kinetic model, accounting for fast and slow adsorption regions, provided the best fitting for most compounds, confirming the coexistence of easily accessible and diffusion-limited adsorption sites.</div><div>The MSPE procedure was optimised to establish the most efficient adsorption and elution conditions. Method validation in treated urban wastewater demonstrated its suitability as a green alternative to conventional solid-phase extraction. Eighteen of the twenty analytes showed recoveries between 70% and 120%, with RSDs below 20%. Low method quantification limits (MQLs) were determined, ranging from 2 to 20 ng/L. Application of the method for the analysis of five wastewater samples enabled the quantification of up to 19 analytes at concentrations ranging from 6.37 to 1321 ng/L. In addition, non-target screening using MS-DIAL open-source software (a platform for untargeted metabolomics and lipidomics data processing) expanded the analytical scope, allowing the tentative identification of 24 additional CECs, five of which were confirmed using reference standards. The combination of target and non-target analyses demonstrates the capability of the method for comprehensive monitoring of CECs in wastewater. With a 60–70% lower carbon footprint than conventional SPE approaches, the d-M@GO-MSPE–LC-HRMS workflow represents a robust, rapid, and sustainable solution.</div></div>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"304 ","pages":"Article 129521"},"PeriodicalIF":6.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187708","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-07-01Epub Date: 2026-01-26DOI: 10.1016/j.jphotochem.2026.117062
Qingkun Kong , Shuhui Hu , Zongxin Huang , Yanhu Wang , Siping Liu
Bi-based perovskite as a new-type photocatalytic material holds promise to implement the solar-H2 conversion, but the strong self-trapped excitons emission of Bi-based perovskite exhibit interior recombination of photo-generated carriers due to electron-phonon coupling. Herein, Rb3BiBr6 single crystals (SCs) which is composed of multiple pieces are synthesized, demonstrating efficient photocatalytic hydrogen evolution reaction in aqueous HBr solution, at room temperature and without the use of noble metal or metal oxide. At low temperature, Rb3BiBr6 SCs exhibit dual PL emission at 440 nm (free excitons) and 570 nm (self-trapped excitons), respectively. At room temperature, self-trapped excitons emission can be suppressed and Rb3BiBr6 SCs only show free excitons emission at 440 nm due to the reduce of electron-phonon coupling. Femtosecond transient absorption measurements reveal that Rb3BiBr6 SCs exhibit ultrafast hot-carrier relaxation (∼1 ps), revealing the efficient separation of electrons and holes. This work proposes a facile and versatile tactic to construct a low-cost Rb3BiBr6 for efficient photocatalytic hydrogen evolution reaction.
{"title":"Rb3BiBr6 single crystals featured with suppressed self-trapped excitons emission at room temperature for efficient photocatalytic H2 evolution in aqueous HBr solution","authors":"Qingkun Kong , Shuhui Hu , Zongxin Huang , Yanhu Wang , Siping Liu","doi":"10.1016/j.jphotochem.2026.117062","DOIUrl":"10.1016/j.jphotochem.2026.117062","url":null,"abstract":"<div><div>Bi-based perovskite as a new-type photocatalytic material holds promise to implement the solar-H<sub>2</sub> conversion, but the strong self-trapped excitons emission of Bi-based perovskite exhibit interior recombination of photo-generated carriers due to electron-phonon coupling. Herein, Rb<sub>3</sub>BiBr<sub>6</sub> single crystals (SCs) which is composed of multiple pieces are synthesized, demonstrating efficient photocatalytic hydrogen evolution reaction in aqueous HBr solution, at room temperature and without the use of noble metal or metal oxide. At low temperature, Rb<sub>3</sub>BiBr<sub>6</sub> SCs exhibit dual PL emission at 440 nm (free excitons) and 570 nm (self-trapped excitons), respectively. At room temperature, self-trapped excitons emission can be suppressed and Rb<sub>3</sub>BiBr<sub>6</sub> SCs only show free excitons emission at 440 nm due to the reduce of electron-phonon coupling. Femtosecond transient absorption measurements reveal that Rb<sub>3</sub>BiBr<sub>6</sub> SCs exhibit ultrafast hot-carrier relaxation (∼1 ps), revealing the efficient separation of electrons and holes. This work proposes a facile and versatile tactic to construct a low-cost Rb<sub>3</sub>BiBr<sub>6</sub> for efficient photocatalytic hydrogen evolution reaction.</div></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":"476 ","pages":"Article 117062"},"PeriodicalIF":4.7,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081389","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}
Pub Date : 2026-07-01Epub Date: 2026-02-08DOI: 10.1016/j.talanta.2026.129524
Chao Lu , Xue Fan , Fengna Xi , Yucheng Zhou
Sensitive and parallel individual detection of multiple tumor biomarkers is critical for early diagnosis and therapeutic monitoring of pancreatic cancer. Herein, a ternary electrochemiluminescence (ECL) system was developed by employing nanochannel-confined cerium dioxide (CeO2) nanozyme as co-reactant enhancers for the luminol-dissolved oxygen (DO) system, enabling parallel individual immunoassays of carcinoembryonic antigen (CEA) and carbohydrate antigen 199 (CA199). Vertically-ordered mesoporous silica film (VMSF) was rapidly grown on an indium tin oxide (ITO) electrode, forming nanochannel array with thickness of 97 nm and diameters of 2.7 nm. CeO2 nanozyme was synthesized in situ within the VMSF nanochannels via electrochemical deposition. Transmission electron microscopy (TEM), high-angle annular dark-field scanning TEM (HAADF-STEM), and energy-dispersive X-ray spectroscopy (EDX) elemental mapping confirmed CeO2 nanozyme was confined in nanochannels with high dispersion. CeO2 nanozyme exhibited peroxidase-like catalytic activity and enhanced the ECL intensity of the luminol-DO system by 13.9-fold under near-neutral conditions through catalysis of both oxygen reduction and luminol oxidation. After derivatization of the VMSF outer surface with epoxy groups, antibodies specific to CEA or CA199 were covalently immobilized to construct two immunorecognition interfaces. Target binding formed antigen-antibody complexes, increasing interfacial resistance and hindering diffusion of the ECL emitters, enabling a signal-off immunoassay mode. The resulting immunosensors displayed wide detection linear ranges from 0.1 pg mL−1 to 100 ng mL−1 for CEA and 0.1 × 10−3 mU mL−1 to 1.0 × 104 mU mL−1 for CA199, with limit of detection (LOD) of 1.3 fg mL−1 and 0.5 × 10−4 mU mL−1, respectively. Both immunosensors exhibited good selectivity, reproducibility, and storage stability.
多种肿瘤生物标志物的敏感和平行个体检测对于胰腺癌的早期诊断和治疗监测至关重要。本文采用纳米通道限制的二氧化铈（CeO2）纳米酶作为鲁米诺-溶解氧（DO）体系的助反应增强剂，建立了三元电化学发光（ECL）体系，实现了癌胚抗原（CEA）和碳水化合物抗原199 （CA199）的平行个体免疫测定。垂直有序介孔硅膜（VMSF）在氧化铟锡（ITO）电极上快速生长，形成了厚度为97 nm、直径为2.7 nm的纳米通道阵列。采用电化学沉积的方法在VMSF纳米通道内原位合成了CeO2纳米酶。透射电子显微镜（TEM）、高角环形暗场扫描电镜（HAADF-STEM）和能量色散x射线能谱（EDX）元素图谱证实了CeO2纳米酶被限制在高色散的纳米通道中。CeO2纳米酶表现出类似过氧化物酶的催化活性，在近中性条件下通过催化氧还原和鲁米诺氧化，使鲁米诺- do体系的ECL强度提高了13.9倍。在VMSF外表面环氧基衍生化后，将CEA或CA199特异性抗体共价固定，构建两个免疫识别界面。靶标结合形成抗原-抗体复合物，增加界面阻力并阻碍ECL发射器的扩散，从而实现信号关闭免疫分析模式。所得免疫传感器对CEA的检测线性范围为0.1 pg mL-1 ~ 100 ng mL-1，对CA199的检测线性范围为0.1 × 10-3 mU mL-1 ~ 1.0 × 104 mU mL-1，检测限（LOD）分别为1.3 fg mL-1和0.5 × 10-4 mU mL-1。两种免疫传感器均具有良好的选择性、重复性和储存稳定性。
{"title":"Immunosensors for dual tumor biomarker detection based on ternary electrochemiluminescence using confined CeO2 nanozyme as Co-reactant enhancers for luminol-O2 system","authors":"Chao Lu , Xue Fan , Fengna Xi , Yucheng Zhou","doi":"10.1016/j.talanta.2026.129524","DOIUrl":"10.1016/j.talanta.2026.129524","url":null,"abstract":"<div><div>Sensitive and parallel individual detection of multiple tumor biomarkers is critical for early diagnosis and therapeutic monitoring of pancreatic cancer. Herein, a ternary electrochemiluminescence (ECL) system was developed by employing nanochannel-confined cerium dioxide (CeO<sub>2</sub>) nanozyme as co-reactant enhancers for the luminol-dissolved oxygen (DO) system, enabling parallel individual immunoassays of carcinoembryonic antigen (CEA) and carbohydrate antigen 199 (CA199). Vertically-ordered mesoporous silica film (VMSF) was rapidly grown on an indium tin oxide (ITO) electrode, forming nanochannel array with thickness of 97 nm and diameters of 2.7 nm. CeO<sub>2</sub> nanozyme was synthesized <em>in situ</em> within the VMSF nanochannels <em>via</em> electrochemical deposition. Transmission electron microscopy (TEM), high-angle annular dark-field scanning TEM (HAADF-STEM), and energy-dispersive X-ray spectroscopy (EDX) elemental mapping confirmed CeO<sub>2</sub> nanozyme was confined in nanochannels with high dispersion. CeO<sub>2</sub> nanozyme exhibited peroxidase-like catalytic activity and enhanced the ECL intensity of the luminol-DO system by 13.9-fold under near-neutral conditions through catalysis of both oxygen reduction and luminol oxidation. After derivatization of the VMSF outer surface with epoxy groups, antibodies specific to CEA or CA199 were covalently immobilized to construct two immunorecognition interfaces. Target binding formed antigen-antibody complexes, increasing interfacial resistance and hindering diffusion of the ECL emitters, enabling a signal-off immunoassay mode. The resulting immunosensors displayed wide detection linear ranges from 0.1 pg mL<sup>−1</sup> to 100 ng mL<sup>−1</sup> for CEA and 0.1 × 10<sup>−3</sup> mU mL<sup>−1</sup> to 1.0 × 10<sup>4</sup> mU mL<sup>−1</sup> for CA199, with limit of detection (LOD) of 1.3 fg mL<sup>−1</sup> and 0.5 × 10<sup>−4</sup> mU mL<sup>−1</sup>, respectively. Both immunosensors exhibited good selectivity, reproducibility, and storage stability.</div></div>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"304 ","pages":"Article 129524"},"PeriodicalIF":6.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146176824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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