jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Debabrata Nandi | Smita Talande | Aby Cheruvathoor Poulose | Gábor Érsek | Giuseppe Portale | Michal Otyepka | Radek Zbořil | Aristides Bakandritsos
Source: Advanced Functional Materials (article, 2025-12-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High Energy Density Asymmetric Aqueous Supercapacitor Based on a 2D Manganese Carbide as a Positive Electrode ABSTRACT Maximizing the energy density of aqueous supercapacitors based on MXenes remains a critical challenge due to narrow voltage windows, sluggish or irreversible redox reactions, particularly at extreme and positive potentials. Here, we report a previously unexplored etched manganese–aluminum carbide (EMAX) synthesized via a circular route from waste surgical masks, delivering sustainability alongside performance. EMAX features improved porosity, low work function (2 eV), and a layered architecture with rough surface, while encoding Mn 4+ /Mn 2+ redox sites that underpin fast and reversible pseudocapacitance. In a three–electrode configuration, EMAX achieves superior gravimetric (975 F g −1 ) and volumetric (1657 F cm −3 ) capacitances. Its intrinsically low work function enables favorable electrode potential alignment (avoiding irreversible anodic oxidation) and effective operation in acidic aqueous electrolytes at extended positive potentials. Consequently, when paired with high‐work‐function nitrogen‐doped graphene, the asymmetric device operates particularly efficiently at 1.6 V, reaching a specific energy of 125.5 Wh kg −1 and 213 Wh L −1 and at a specific power of 863 W L −1 , previously considered unachievable in aqueous electrolyte devices. Together, these results highlight work function engineering, coupled with sustainable carbide synthesis, fast and reversible Mn redox sites, and etching‐induced nano‐architecture, leading to a substantial performance advancement in aqueous asymmetric supercapacitors. Supercapacitor ; Aqueous solution ; MXenes ; Electrolyte ; Redox ; Electrode ; Work function ; Carbide ; Gravimetric analysis Supercapacitor Materials and Fabrication ; MXene and MAX Phase Materials ; Advancements in Battery Materials
Authors: Francesca Villafiorita-Monteleone | Benedetta Maria Squeo | Federico Turco | Antonella Caterina Boccia | Alberto Giacometti Schieroni | Daniele Piovani | Mariacecilia Pasini | Stefania Zappia
Source:  (article, 2025-11-11)
Field: Chemistry — Organic Chemistry

Sustainable Conjugated Polymer Synthesis in OPV: A Case Study from Conventional to Flow and Microwave-Assisted Synthesis Continuous flow synthesis and microwave-assisted synthesis represent two sustainable and efficient methods for polymer production aligned with green chemistry principles, compared to conventional polymer synthesis. Here we present a case study of poly(4,4-dioctyldithieno(3,2-b:2′,3′-d)silole)-2,6-diyl-alt-(2,1,3-benzothiadiazole)-4,7-diyl (PSBTBT), a low band-gap electron-donating polymer for organic photovoltaics (OPVs). The PSBTBT Stille cross-coupling polymerization conditions were optimized by comparing different synthetic methods: conventional, flow, and microwave. To assess the impact of the different synthetic methods, detailed molecular and spectroscopic characterization, highlighting both the differences and similarities within the methodologies, was performed with several techniques, such as GPC, UV-Vis, PL, and NMR. Polymer ; Conjugated system ; Polymerization ; Synthetic polymer ; Flow chemistry ; Continuous flow ; Stille reaction ; Flow (mathematics) Microwave-Assisted Synthesis and Applications ; Innovative Microfluidic and Catalytic Techniques Innovation ; Advanced Polymer Synthesis and Characterization
Authors: Jonas Lins | Lukas Pachernegg-Mair | Mark V. Höfler | Solmaz Hajialilou | Stefan Spirk | Torsten Gutmann
Source: Cellulose (article, 2025-11-07)
Field: Materials Science — Biomaterials

Time resolved mobility changes of ionic liquids in cellulose by in-situ solid state NMR spectroscopy Abstract The understanding of the interactions between cellulose and ionic liquids are the foundation for the development of new processes, to explore new reactions and to establish a circular bioeconomy. The main problem is that direct measurement, from both quantitative and qualitative point of view is challenging. While there are methods to assess solution strength and wettability of ionic liquids with cellulose materials, the main challenge lies in the combination of a solid substrate and an applied liquid, limiting the number of accessible methods. We demonstrate in this paper that an in-situ solid-state NMR spectroscopical approach is capable of monitoring in real-time the mobility of ionic liquids in cellulose-based substrates. Specifically, we employ 1 H → 13 C cross polarization magic angle spinning (CP MAS) NMR spectroscopy to examine mobility changes over varying exposure times in paper samples treated with ionic liquids. Through this approach, we capture the temporal evolution of IL signals, which in turn provide insights into mobility changes of ILs and also allow for identifying changes in cellulose crystallinity. The approach allows for a simple, semiquantitative assessment of cellulose solubility in ionic liquids and is in principle applicable to other biomass materials as well. Ionic liquid ; Cellulose ; Magic angle spinning ; Nuclear magnetic resonance spectroscopy ; Spinning ; Aqueous solution ; Solubility ; Limiting Advanced Cellulose Research Studies ; NMR spectroscopy and applications ; Advanced NMR Techniques and Applications
Authors: Yufeng Jing | Jiameng Liu | Chengxia Mao | Yufei Mao
Source: Nuclear Medicine Review (article, 2025-03-10)
Field: Chemistry — Organic Chemistry

Prospects of click chemistry reactions in nuclear medicine: the TCO-Tz reaction based on the IEDDA mechanism Click chemistry reactions, characterized by their high efficiency, strong selectivity, unique in vivo pre-targeting capabilities, and bioorthogonality, have shown great promise in nuclear medicine in recent years. In particular, the trans-cyclooctene (TCO)-tetrazine (Tz) reaction, based on the inverse electron demand Diels-Alder (IEDDA) mechanism, has garnered increasing attention due to its significant advantages in the synthesis and bioconjugation of radiopharmaceuticals. The advancement of nuclear medicine currently faces multiple challenges, including low synthesis efficiency of radiopharmaceuticals, insufficient specificity, and poor biocompatibility. The introduction of click chemistry offers new strategies to address these issues. This paper aims to introduce the fundamental principles of click chemistry and the unique features of the IEDDA mechanism, analyze the specific applications of the TCO-Tz reaction in medical imaging and targeted therapy, and explore its potential applications and future directions in nuclear medicine research. Click chemistry ; Bioconjugation ; Mechanism (biology) ; Biocompatible material ; Chemical biology Click Chemistry and Applications ; Cancer Research and Treatments ; Radiopharmaceutical Chemistry and Applications
Authors: Mohd Ezhar Zulkifli | Khairul Nabilah Zainul Ariffin | Khuram Shahzad Ahmad | Norazuwana Shaari | Sahriah Basri | Shafie Kamaruddin
Source: Jurnal Kejuruteraan (article, 2025-08-27)
Field: Materials Science — Materials Chemistry

Fundamental Insights into Ionic Conductivity and Structural Orientation in Single and Holey Multilayer Graphene: A Density Functional Theory Simulation Approach The recent advancements of graphene in industry and research have garnered considerable attention from researchers due to its perceived benefits across various fields. However, graphene in a single or pure structure has several issues, notably its low conductivity and fewer atoms. Thus, the objective of this study is to comprehend its functionality as a catalyst support material, particularly in applications related to fuel cells. This investigation examines the electronic properties of single-layer, holey graphene and multilayer holey, specifically in terms of surface area and conductivity, utilizing the Density Functional Theory (DFT) Method. The software employed for this purpose is Materials Studio 2016, which is used to develop chosen graphene structures then geometry optimization simulation and analyses electronic properties. The study’s outcomes encompass the determination of energy band structure is 0.0 eV for all structures, higher density of states level for holey multilayer graphene (~8.0 electrons/eV at 0.0 eV), Higher Mulliken charge distribution among atoms at -0.103e around the pore, and HOMOLUMO energy gap (0.30 eV for Graphene, 0.29 eV for holey Graphene, and 0.13 eV for holey multilayer graphene) for all examined structures. The findings reveal that holey multilayer graphene with multiple layers exhibits superior electronic properties and attains a notably high conductivity value. Consequently, this research makes a substantial contribution, particularly in advancing the development of structures for better electronic conductivity. Graphene ; Density functional theory ; Materials science ; Orientation (vector space) ; Conductivity ; Ionic bonding ; Nanotechnology ; Computer science ; Ion ; Physical chemistry ; Computational chemistry ; Physics ; Chemistry ; Geometry ; Mathematics Graphene research and applications ; Electrostatics and Colloid Interactions ; Surface and Thin Film Phenomena
Authors: J. T. Wang | Ming Bai | Wenyan Wang | Handou Zheng | Chunyu Feng | Jiayue Gu | Guoliang Mao | Haiyang Gao
Source: Inorganics (article, 2025-08-20)
Field: Chemistry — Organic Chemistry

Mono-Cyclopentadienyl Titanium and Rare-Earth Metal Catalysts for Syndiospecific Polymerization of Styrene and Its Derivatives Syndiotactic polystyrene (sPS) is an important class of engineering plastics, primarily produced through metal-catalyzed highly stereoselective polymerization of styrene monomer. This paper summarizes the advances in metal catalysts for syndiospecific polymerization of styrene and its derivatives including mono-cyclopentadienyl titanium and rare-earth metal catalysts. The effects of the cyclopentadienyl, the metal center, and the ancillary ligand on styrene polymerization are emphasized. It provides a practical reference for polymer and organometallic chemists who are interested in developing and designing highly efficient mono-cyclopentadienyl metal catalysts for the synthesis of sPS and functionalized sPS. Cyclopentadienyl complex ; Styrene ; Polymerization ; Rare earth ; Titanium ; Polymer chemistry ; Catalysis ; Metal ; Metallocene ; Chemistry ; Materials science ; Organic chemistry ; Copolymer ; Polymer ; Mineralogy Organometallic Complex Synthesis and Catalysis ; biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis
Authors: K. Ramaraju | Tentu Nageswara Rao | Y. Prashanthi | Parameswaram Ganji
Source: Frontiers in Environmental Chemistry (article, 2025-10-28)
Field: Materials Science — Biomaterials

Photolytic and photocatalytic activity of polyethylene glycol-capped zinc ferrite nanocomposites for the removal of sethoxydim herbicide residues in pond water Aim This study examines the photolytic and photocatalytic activities of a polyethylene glycol-capped zinc ferrite nanocomposite aimed at removing sethoxydim herbicide residues from pond water. Material and Methods Zinc ferrite nanoparticles were produced using the sol-gel method with precursors like zinc nitrate and iron nitrate. A clear PEG solution was formed by dissolving 1 g of PEG in distilled water. PEG-ZnFe 2 O 4 nanocomposites were synthesized by heating and calcining the mixture at 300 °C for 3 h. Polyethylene glycol capped zinc ferrite nanocomposites (PEG-ZnFe 2 O 4 NCs) were characterized using various methods such as TEM, SEM, FT-IR, UV-Vis spectroscopy, and XRD. Two sets of spiked concentrations were prepared for experiments, one with the catalyst (PEG-ZnFe 2 O 4 ) and the other without it. The samples were exposed to sunlight, collected at predetermined intervals, and filtered using a 0.45 μm PTFE membrane filter. The filtrates were collected into amber-colored vials before being validated using HPLC. The method validation process involved analyzing untreated control samples, working standard, and test solutions for method specificity, and calibration solutions were analyzed using HPLC at various concentrations. Results and Discussion The fortified samples were analyzed using the HPLC method to extract and quantify sethoxydim in pond water. The limit of quantification (LOQ) was established by performing five injections of recovery samples at a fortification level of 0.03 μg/mL for sethoxydim for low-level recovery. The limit of detection (LOD) was determined to be 0.01 μg/mL. The adsorption study assessed the effect of adsorbent dosage by mixing a 50 ml solution with various doses of PEG-ZnFe 2 O 4 NCs. The study found that sethoxydim’s half-life in pond water without a catalyst was 4.80 days, while in the presence of a catalyst, it was 8.42 h. Conclusion When compared to photolysis, research on photocatalysis has revealed greater efficiency and quicker reactions, while the DT50 value, or half-life, holds considerable importance in environmental pond water. This study proposes new applications for PEG-ZnFe 2 O 4 NCs in environmental remediation and waste water treatment. Polyethylene glycol ; Zinc ; Photocatalysis ; Nanocomposite ; Distilled water ; Zinc ferrite ; Detection limit ; Adsorption Clay minerals and soil interactions ; Pesticide and Herbicide Environmental Studies ; Advanced oxidation water treatment
Authors: О. Н. Дабижа
Source: Nanosystems Physics Chemistry Mathematics (article, 2025-11-05)
Field: Chemistry — Spectroscopy

Clinoptilolite zeolite mechanochemically modified with polyethylene glycol for the preparation of oil sorbents The effect of ’soft’ mechanochemical activation in an air atmosphere of a mixture of clinoptilolite zeolite rocks with 10 and 20 wt % polyethylene glycol PEG-4000 on structure, physical properties, and oil adsorption properties was investigated. The doses of the applied mechanical energy were 2.16 and 5.04 kJ·g −1 . It is shown that clinoptilolite rock modified by 10 wt % polyethylene glycol with a mechanical energy dose of 5.04 kJ·g −1 and clinoptilolite rock modified by 20 wt % of this polymer with an energy dose of 2.16 kJ·g −1 have an oil capacity on the solid surface of 1.4 g·g −1 . We compared our results with similar data for polymer modifiers such as polyvinyl alcohol and polyacrylamide. We identified regular changes in the structure that can be used as a predictive assessment for the expected increase in the oil capacity of organomineral sorbents. It was found that in the IR spectra of these samples the ratio of intensities of absorption bands due to valence vibrations of siloxane and hydroxyl groups is not less than 3.2, and the porosity is not less than 72 %. The correlation between oil capacity and polymer content, porosity, and structural changes was revealed. Clinoptilolite ; Polyethylene glycol ; Polyvinyl alcohol ; Zeolite ; Polymer ; Adsorption ; Porosity ; Polyethylene Adsorption, diffusion, and thermodynamic properties of materials ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Polymer Nanocomposites and Properties
Authors: Fabio Mocerino | Mario Barra | Fabio Borbone | Antonio Carella | Roberto Centore | Fabio Chiarella | Alessandro Landi | Andrea Peluso
Source: Molecules (article, 2025-09-09)
Field: Chemistry — Organic Chemistry

Novel Isoindigo-Based Organic Semiconductors End Capped with 1,1-Dicyanomethylene-3-Indanone: Effect of the Bromination and Position of Bromine Substituents on the Chemical–Physical and Electrical Properties We report here on the synthesis and characterization of three novel isoindigo (II)-based organic semiconductors. The three dyes are based on an electron acceptor II core, symmetrically linked to two 3-octylthiophene donor rings; this common fragment, easily synthesizable, is end-capped with three different auxiliary electron acceptor groups, 1,1-Dicyanomethylene-3-Indanone (<b>IDM</b>) and two derivatives of it, bearing a bromine atom in position 5 or 6 of the <b>IDM</b> ring. The effect of the bromination and of the position of the bromine atom on the chemical-physical and electrical properties of the compounds were examined by means of thermal, optical, and electrochemical analysis; the electronic properties were investigated in more details at the DFT level. The novel compounds were used as active layers in organic field effect transistors: all the II derivatives were n-type unipolar semiconductors with electron mobilities ranging between 10<sup>-3</sup> and 10<sup>-4</sup> cm<sup>2</sup>/V∙s. Bromine ; Halogenation ; Acceptor ; Electron acceptor ; Organic semiconductor ; Electron donor ; Electron Synthesis and Biological Evaluation ; Quinazolinone synthesis and applications
Authors: Liang Li | Ming Li
Source: Preprints.org (preprint, 2025-12-26)
Field: Materials Science — Materials Chemistry

Preparation Method of Upconversion Nanoparticles and Its Biological Application The next-generation therapeutic devices will rely on an intelligent integrated system, inte-grating different functions into one system. These individual chemical elements will pos-sess various required chemical and physical properties, demonstrating multi-functional characteristics. Upconversion nanoparticles (UCNPs) have many unique advantages, such as high optical stability, long-lived luminescence, high resistance to photobleaching, and strong tissue penetration ability, and are widely used in the biomedical field. Photon upconversion ; Nanoparticle ; Penetration (warfare) ; Chemical process ; Biological materials Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Luminescence and Fluorescent Materials
Authors: Zhai Jiaxin | Yuan Leirui
Source: Theory and Practice of Science and Technology (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Recent Progress in Metal-Organic Frameworks for Dye Adsorption In recent years, the discharge of dye-laden wastewater has become one of the major contributors to aquatic pollution. Owing to their complex chemical structures and persistent aromatic systems, many synthetic dyes are difficult to remove by conventional treatment methods, which often fail to fully degrade or capture these contaminants. Metal-organic frameworks (MOFs), with their highly tunable porosity, abundant coordination-active sites, and advantageous chemical stability, have therefore attracted growing attention as promising next-generation adsorbents. This review begins by outlining the fundamental structural classes of MOFs, the mainstream synthetic strategies, and the key features that make them suitable for water purification. Particular emphasis is placed on recent studies that enhance adsorption performance through structural regulation, targeted functionalization, and the construction of MOF-based hybrid or composite materials. These approaches not only improve affinity toward dye molecules but also help address some of the inherent limitations of pristine MOFs. Finally, the review summarizes the remaining challenges and highlights the directions in which the field is likely to develop. Issues such as long-term stability, regeneration efficiency, and performance retention under realistic conditions still require careful attention. Nevertheless, continued advances in MOF-based composite materials point toward a broader and more reliable application of these systems in dye adsorption and wastewater treatment. Adsorption ; Nanoparticle ; Work (physics) ; Yield (engineering) ; Process (computing) Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal
Authors: Pampapathi Shekharagouda | G.P. Mamatha | K. M. Pallavi | Chethan Krishnamurthy
Source: Luminescence (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Sulfonamide Fluorescent Probe Applied in Live Cell Imaging, LFPs, and Electrochemical Sensor New sulfapyridone azo fluorescent probes (SPAFP) have been developed for the imaging of live cells. Rapid access to this novel class of DMSO-soluble fluorophores was made possible through an electrophilic substitution reaction. The synthesized molecule was confirmed by HRMS, FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, UV-vis, and PL-emission. Density functional theory (DFT) at the B3LYP/6-31G-IEF-PCM method and HOMO-LUMO energy analysis were employed. The detection mechanism is based on the azo bond that shows fluorescence (λ<sub>emi</sub> 766 nm). Extensive study of latent fingerprints (LFPs) identified permanent, unalterable, and unique pores separated across the surfaces by revealing level 1-3 ridge features upon exposure to UV light at 365 nm, which highlights ridges. The SPAFP is active with cytotoxicity. The novel electrochemical sensor for dopamine (DA) was developed using the SPAFP-modified glassy carbon electrode (SPAFP/MGCE), which exhibited enhanced electrocatalytic behavior for individual detection of dopamine (DA) in supporting electrolyte (PBS 7.0) by using cyclic voltammetry (CV) and differential pulse voltammetry (DPV) techniques. At SPAFP/MGCE, the scan rate variation investigation indicates that the overall electrode process is diffusion-controlled kinetics for DA. This fabricated sensor exhibited a lower detection limit (LOD) of 2.5 nM (S/N = 3) with a linear range of 0.01-5.5 μM for DA detection. Differential pulse voltammetry ; Cyclic voltammetry ; Detection limit ; Fluorescence ; Electrochemistry ; Horizontal scan rate ; HOMO/LUMO ; Electrode ; Analytical Chemistry (journal) ; Voltammetry ; Materials science ; Chemistry ; Photochemistry ; Molecule ; Physical chemistry ; Organic chemistry ; Chromatography Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Conducting polymers and applications
Authors: Tianwei Xue | Guangkuo Xu | Chengbin Liu | Ruiqing Li | Yan Wu | Yuyu Guo | Shan Shan Gong | Zeyu Shao | Xiqian Cai | Haoyu Zou | Linxiao Cui | Jia Zhao | Zhihong Gao | Shuliang Yang | Jun Li | Buxing Han | Peng Li
Source: Angewandte Chemie (article, 2025-02-17)
Field: Materials Science — Materials Chemistry

Selective Gold Recycling from Electronic Waste Using a Highly Stable Porous Aromatic Framework/Polymer and Its Application for CO<sub>2</sub> Electroreduction Abstract Recycling gold from electronic waste represents a sustainable and environmentally friendly strategy for both resource recovery and waste reduction. In this study, we designed an innovative and highly stable porous aromatic framework (PAF)/polymer composite, PAF‐147/polydopamine (PDA), as an efficient adsorbent for selective gold recovery for the first time. The maximum gold adsorption capacity of PAF‐147/PDA reached 1700 mg g −1 . Furthermore, it could rapidly extract over 95 % of gold from solutions in a pH range of 0–10 within just 2 minutes. Importantly, as a real application demonstration, the PAF‐147/PDA composite selectively recovered 99 % of gold from the leachate of discarded central processing units. When the recovered Au‐containing composite was applied to electrocatalytic CO 2 reduction, the Faradaic efficiency for CO production exceeded 95 % across acidic, neutral, and alkaline electrolytes, outperforming most reported gold‐based catalysts due to the cooperation effect of the composite and Au. This work opens a new way for the combination of selective gold recovery from electronic waste with highly efficient CO 2 conversion. Porosity ; Polymer ; Chemical engineering ; Porous medium ; Materials science ; Electronic waste ; Nanotechnology ; Chemistry ; Organic chemistry ; Waste management Covalent Organic Framework Applications ; Conducting polymers and applications ; Metal-Organic Frameworks: Synthesis and Applications