jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dmitrii Tolochenko | Bella Albano | Trung Tran Ngoc | Tobias Rüffer | Steven A. Lopez | Johannes F. Teichert
Source: ChemRxiv (article, 2026-03-09)
Field: Chemistry — Organic Chemistry

Excited state anti-homoaromaticity Homoaromatic molecules bear an interrupted π system, yet behave as well-known aromatic compounds in the ground state. However, the photophysical properties of homoaromatics are largely unknown despite their substantial potential for molecular optoelectronic materials. This report features a series of fluorescent, structurally adaptable neutral homoaromatic molecules with Stokes shifts up to 247 nm; their inherent structural flexibility enables excited-state molecular changes upon irradiation. Our experiment-theory approach identifies an anti-homoaromatic excited, which provides the missing analogy of aromatic and homoaromatic molecules' behavior in the excited state. We show that facile synthetic modification of the homoaromatic π system allows for significant structural changes in the excited state, leading to large Stokes shifts upon systematic variation in a library approach. The luminescence behavior is corroborated by multiconfigurational quantum mechanical calculations' analysis of the complete homoannulene library. This study advances arylated homoannulenes as structurally and mechanistically unique novel building blocks with direct applications in molecular optoelectronics. Excited state ; Molecule ; Luminescence ; Ground state ; Series (stratigraphy) ; Flexibility (engineering) ; Stokes shift Synthesis and Properties of Aromatic Compounds ; Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials
Authors: Yasushi Okamoto | Kazuhiro Matsumoto | Jun‐Chul Choi | Yoshihiro Kon | Ken-ichi Fujita
Source: Organic & Biomolecular Chemistry (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Tungsten-catalyzed continuous-flow oxidation of sulfides to sulfones with hydrogen peroxide Continuous-flow oxidation of sulfides to sulfones was achieved with hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) using a catalyst column, which was simply packed with a mixture of oxodiperoxotungstate-2,2'-bipyridine and commercially available activated carbon. Sulfones were continuously produced in more than 90% yield for up to 160 h by passing an acetonitrile solution of sulfides and H<sub>2</sub>O<sub>2</sub> through the catalyst column. Activated carbon played a key role in immobilizing the tungsten catalyst while the other supports, Celite or silica gel did not have such an ability to catch the catalyst. Selective oxidation to sulfone took place under continuous-flow conditions even though the sulfide substrates contained other oxidizable functional groups, such as olefinic double bond, hydroxy, pyridyl and amino functional groups. Hydrogen peroxide ; Sulfone ; Catalysis ; Hydrogen sulfide ; Peroxide ; Sulfur Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions ; Sulfur-Based Synthesis Techniques
Authors: Yahui Liu | Zixin Qi | Jiaxing Zhang | Mengfan Wang | Shengping You | Wei Qi
Source: Catalysts (article, 2026-04-09)
Field: Materials Science — Polymers and Plastics

Recent Progress in Polyamide Recycling for Sustainable Circular Economy Polyamide (PA) is widely used as a high-performance engineering thermoplastic in automotive components and textiles, due to its superior mechanical strength and chemical resistance. However, the increase in PA waste has posed significant challenges to resource sustainability and environmental protection. Despite breakthrough development achieved in PA recycling, key barriers remain in process scale-up and high-value recovery. This review examines the current state of PA recycling, analyzing the research prospects of mechanical and chemical recycling from economic feasibility and environmental impact. We present discussions on innovative recycling approaches for PA, including upcycling, molecular design of novel PA derivatives, chemo-biological coupling and solvent-based recovery, offering potential solutions to the sustainable circular economy and green cycles. Finally, by presenting case studies, we highlight pathways toward future innovation that inform industrial-scale implementation. Circular economy ; Sustainability ; Automotive industry ; Sustainable design ; Resource efficiency ; Process (computing) ; Resource (disambiguation) ; Sustainable development Polymer crystallization and properties ; biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution
Authors: Abelardo Sánchez Oliva | Carlos Tardío | Esther Pinilla Peñalver | Beatriz Donoso | Iván Torres-Moya
Source: Optical Materials (article, 2026-03-13)
Field: Materials Science — Materials Chemistry

Multifunctional imidazobenzothiadiazole-based platform for halochromism, stimuli-responsiveness and optical waveguiding Triphenylamine ; Fluorescence ; Rational design ; Photonics ; Characterization (materials science) ; Molecular engineering ; Optical materials ; Quantum dot ; Quantum efficiency Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection
Authors: Johannes Nowarra | Swadhin Garain | Matthias Stolte | F. Würthner
Source: Advanced Materials (article, 2026-02-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Guest‐Induced Activation of Multicolor Photoluminescence in Naphthalene Bisimide Liquid Crystals Achieving color- and lifetime-tunable emission in processable materials remains challenging, as most of the available advanced materials systems exist only in impractical solutions or hard-to-process crystals. Liquid crystals (LCs) represent a promising platform due to their processability, though previous work has mainly controlled emission color by external fluorophore doping. In this work, we present a supramolecular strategy to activate and tune both photoluminescence (PL) color and lifetime in naphthalene bisimide (NBI) LCs by embedding electron-rich guests. The electron-deficient NBIs form columnar hexagonal mesophases stabilized by nanosegregation of aromatic cores and aliphatic side chains, providing a suitable environment for charge-transfer (CT) interactions. Incorporating electron-rich polycyclic aromatics, carbazole derivatives, or square-planar Pt(II) complexes yields emissive CT states with tunable emission from visible to near-infrared (511-685 nm), covering short-lived fluorescence to long-lived delayed luminescence of coexisting thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP). Co-assembling two complementary NBI hosts with one guest enables an energy-transfer cascade that simultaneously supports green and red dual emission of fluorescence and TADF. This additive-induced activation and host-mixing approach greatly broadens the luminescence range accessible in LCs, combining tunable photophysical properties with intrinsic processability for next-generation optical encoding and security labeling technologies. Photoluminescence ; Phosphorescence ; Fluorescence ; Luminescence ; Fluorophore ; Carbazole ; Naphthalene Liquid Crystal Research Advancements ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: Xinjia Yu | Yutong Li | Fengxi Li | Shenhan Xie | Liang LI | Hong Zhang | Zhi Wang | Lei Wang
Source: Green Chemistry (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Cyclodesulfurization reaction catalyzed by artificial metalloenzymes containing cobalt protoporphyrin IX cofactors under green aqueous solvent conditions In this study, we report the development of an environmentally friendly artificial Vitreoscilla hemoglobin (VHb) for the synthesis of 3-amino-[1,2,4]-triazole and [4,3- a ]pyridine. Catalysis ; Environmentally friendly ; Cofactor ; Aqueous solution ; Solvent ; Protoporphyrin ; Cobalt ; Aqueous medium Cyclopropane Reaction Mechanisms ; Synthesis and Catalytic Reactions ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Meklit Worku | Barnabas Otoo
Source: ChemRxiv (article, 2026-02-05)
Field: Chemistry — Organic Chemistry

Boron-mediated synthesis of phthalides Phthalides represent a privileged class of -heterocyclic lactones with significant biological activity and industrial utility.Despite their importance, the modular construction of highly functionalized phthalides typically requires transition-metal catalysts or sensitive organometallic precursors.We report a transition-metal-free, boron-mediated tandem aldolization-transesterification protocol for the divergent synthesis of C3-functionalized phthalides.By leveraging the unique Lewis acidity and oxophilicity of trivalent boron, methyl 2formylbenzoate is reacted with a broad array of bis-boron enediolates derived from carboxylic acids to furnish target heterocycles in generally excellent yields and high diastereoselectivities.-Heterocyclic lactones constitute fundamental architectural cornerstones in natural product biosynthesis and contemporary medicinal chemistry. [1][2]2][3] Within this class, the ,-unsaturated butenolide moiety is a preeminent privileged motif, underpinning the bioactivity of diverse entities Butenolide ; Moiety ; Isocoumarins ; Natural product ; Catalysis ; Tandem Organoboron and organosilicon chemistry ; Catalytic C–H Functionalization Methods ; Coordination Chemistry and Organometallics
Authors: Georgi Mateev | Dean Dimov | Nataliya Berberova | Nikoleta Kircheva | Todor Dudev | Ludmila Nikolova | Elena Stoykova | Keehoon Hong | Dimana Nazarova | Silvia Angelova | Lian Nedelchev
Source: Beilstein Journal of Nanotechnology (article, 2026-01-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structure-dependent thermochromism of PAZO thin films: theory and experiment Poly[1-[4-(3-carboxy-4-hydroxyphenylazo)benzenesulfonamido]-1,2-ethanediyl, sodium salt] (PAZO) exhibits a range of unique physical properties that are critical for its diverse applications in photonics, optoelectronics, memory devices, and sensing technologies. In this study, we investigate the thermochromic behavior of PAZO thin films, focusing on the relationship between the structural organization of the polymer side chains and temperature-induced optical changes. By combining experimental spectroscopic techniques with theoretical modeling, we demonstrate that the thermochromic response of PAZO films is strongly influenced by molecular aggregation, film thickness, and thermal treatment conditions. The observed changes in optical properties suggest that this response is governed by temperature-induced modulation of molecular ordering and aggregation state, which in turn alters the electronic transitions responsible for light absorption. Theoretical calculations further support these findings, indicating that temperature-dependent intermolecular interactions and conformational changes play a significant role in shaping the optical behavior of the films. These results provide new insights into the structure-property relationships underlying thermochromism in azopolymer thin films and offer valuable guidelines for the design of thermally responsive photonic materials. Thermochromism ; Thin film ; Intermolecular force ; Polymer ; Modulation (music) ; Photonics ; Thermal ; Intermolecular interaction Liquid Crystal Research Advancements ; Photochromic and Fluorescence Chemistry ; Nonlinear Optical Materials Research
Authors: Hiba Khélifa | Nicolas Illy | Véronique Bennevault | Cécile Huin | Guillaume Tresset | Jean-Michel Guigner | Frédéric Foucher | Philippe Guégan | Kawthar Bouchemal
Source: ACS Polymers Au (article, 2026-03-11)
Field: Chemistry — Organic Chemistry

Composition-Encoded Control of Amphiphilicity and Nanoscale Rigidity in Poly(isobutyl cyanoacrylate)/Poly(butylene oxide)- <i>stat</i> -polyglycidol Nanospheres and Nanoellipsoids Tuning the interfacial hydrophobicity and morphology of polymeric nanomaterials remains a central challenge for controlling their structural, mechanical, and biological properties. Here, we introduce poly-(isobutyl cyanoacrylate)/(poly-(butylene oxide)-<i>stat</i>-polyglycidol) (PIBCA/(PBO-<i>stat</i>-PG)) nanospheres (NSs) and nanoellipsoids (NEs) as a chemically defined platform for decoupling hydrophobic balance, internal architecture, and morphology within a single system. Statistical copolymers with variable butylene oxide (BO) and glycidol (G) content provide precise modulation of amphiphilicity while maintaining water solubility and stability under in situ polymerization conditions. Across the BO:G gradient, multimodal analyses (TEM, cryo-TEM, DLS, AFM, SAXS, SLS, and ITC) reveal a continuous transition from hydrated, deformable G-rich NSs to compact, lamellar BO-rich structures with reduced hydration and enhanced rigidity. SAXS and AFM jointly establish that BO-induced hydrophobic interactions drive internal densification and structural ordering. Mechanical stretching of embedded NSs yielded NEs with modest aspect ratios (1.6-1.9), compared with previous reports on PIBCA/chitosan NEs. ITC experiments showed a correlation between the aspect ratio and the strength of interaction between PVA and the copolymers. The combined results demonstrate that copolymer architecture alone can encode interfacial structure and mechanical response without altering size or charge. This work establishes PIBCA/(PBO-<i>stat</i>-PG) as a predictive, composition-tunable model for probing how nanoscale amphiphilicity and rigidity govern morphological stability and mechanical behavior in polymeric nanomaterials. Nanoscopic scale ; Rigidity (electromagnetism) ; Nanoparticle ; Nanostructure ; Scale (ratio) Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications
Authors: Yaoguo Wang | Jingxia Liang | Ailin Du | Lifang Gao | Yuheng Jiang | Yingming Ma | Lei Du | Yingying Fan
Source: Transactions of Tianjin University (article, 2026-04-11)
Field: Chemistry — Organic Chemistry

Photocatalytic Methane Coupling: A Unified Mechanistic Framework for Oxidative and Non-Oxidative Pathways Abstract Direct and selective upgrading of methane to multicarbon hydrocarbons under mild conditions remains one of the most compelling yet elusive goals spanning chemistry, energy, and environmental science. Solar-driven photocatalysis now offers an avenue to activate the inert C–H bonds of methane at ambient temperature and pressure; however, a clear, comparative mechanistic understanding of oxidative coupling versus non-oxidative coupling remains lacking, hindering rational catalyst design and pathway optimization. This review systematically dissects the photocatalytic reaction mechanisms of oxidative versus non-oxidative coupling, outlines key challenges associated with catalyst efficiency, selectivity, and stability, and highlights promising research directions for both pathways. The primary objective of this review is to further advance photocatalytic methane conversion technologies and to provide strategic guidance for the rational design of high-performance photocatalysts. Oxidative coupling of methane ; Photocatalysis ; Methane ; Rational design ; Catalysis ; Inert Radical Photochemical Reactions ; Asymmetric Hydrogenation and Catalysis ; Catalysis and Oxidation Reactions
Authors: Ola Alkosti | Qiao Tang | Sarah-Jane Richards | Sébastien Perrier | Matthew I. Gibson
Source: European Polymer Journal (article, 2026-03-05)
Field: Materials Science — Surfaces, Coatings and Films

Tuning the covalent capture of synthetic polymers onto glycan-edited cell surfaces: effect of molecular weight and glycan probe • Covalent editing of cell surfaces with synthetic polymers through metabolic oligosaccharide engineering. • Density of azides on the cell surface tuned by use of different glycan probes which are metabolically processed by different pathways. • Impact of polymer size and nature of glycan label on the total grafting density on the surface of cells is determined. • Demonstrates an alternative method to control and modulate polymer-engineered living cells. The covalent engineering of cellular surfaces with synthetic polymers can introduce abiotic functionality, deliver cargoes to cell surfaces and modulate cell–cell interactions. Metabolic oligosaccharide engineering (MOE) has emerged as a particularly versatile and powerful tool to install chemo-selective handles onto the cell-surface glycocalyx to capture macromolecular ligands. Here we explore the impact of both polymer molecular weight and the specific glycan label on the efficiency of the grafting-to reaction of alkyne-terminated polymers to azido-labelled glycans. Azido, N -acetyl −glucosamine/-galactosamine and −mannosamine were used to label both adherent and suspension mammalian cells, to vary the glycan-location of the azide handle at the cellular surface. Using flow cytometry we show that the location of the azide within the glycan impacts the extent of polymer capture, with the more exposed sialic-acid azide labels giving the highest grafting. Higher molecular weight polymers showed less glycan-dependant capture than smaller, suggesting the polymer steric constraints, rather than glycan location, was the limiting factor for larger cargoes. These results will enable the development of cell/polymer hybrids with tuneable function and potentially tuneable lifetimes, unlocking opportunities in cell-based therapies. Polymer ; Covalent bond ; Glycan ; Cell ; Synthetic polymer ; Chemical modification Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications ; Advanced Polymer Synthesis and Characterization
Authors: Yongfeng Tian | Wang Huo | Jing Xie | Shanzhai Shang | Xia Zhang | Donglai Zhu | Gaofeng Dong | Mingquan Yang | Xingjiu Huang | Xianghu Tang
Source: Nanoscale Advances (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Cu <sub> <i>x</i> </sub> O/Au chimeric micro–nanoparticles for sensitive SERS monitoring of cigarette smoke <i>via</i> synergistic enhancement Surface-enhanced Raman spectroscopy (SERS) has been widely used for trace analyte detection, largely depending on the design and fabrication of SERS substrates. Among the various types of substrates, hybrid materials that integrate plasmonic metals with functional semiconductors have attracted increasing attention due to their synergistic properties. This study presents the rational design and synthesis of Cu <sub><i>x</i></sub> O/Au chimeric micro-nanoparticles as high performance substrates for SERS detection. The hybrids were fabricated <i>via</i> a galvanic replacement reaction, where Cu<sub>2</sub>O particles acted as both sacrificial templates and reducing agents for the deposition of Au nanostructures from HAuCl<sub>4</sub> solutions. By systematically varying the HAuCl<sub>4</sub> concentration, the morphology, composition, and interfacial properties of the resulting materials were precisely tuned. The optimized substrate, denoted as Cu <sub><i>x</i></sub> O/Au-10, demonstrated remarkable SERS performance, attributed to the synergistic effect of electromagnetic enhancement from Au nanoparticles and chemical enhancement arising from charge transfer at the metal-semiconductor interface. The SERS activity was rigorously evaluated using nicotine as a probe molecule, showing high detection sensitivity. Furthermore, the practical applicability of the substrate was successfully demonstrated in a dynamic puff-by-puff analysis of tobacco smoke from both conventional cigarettes and heated tobacco products (HNB). SERS detection revealed significantly more complex and intense spectra for traditional cigarette smoke compared to the smoke from HNB cigarettes. This highlights the sensitivity and utility of Cu <sub><i>x</i></sub> O/Au chimeric micro-nanoparticles for dynamic chemical analysis. This work not only offers a tunable synthesis strategy for high-performance SERS substrates but also paves the way for their application in complex environmental and analytical scenarios. Plasmon ; Substrate (aquarium) ; Cigarette smoke ; Nanoparticle ; Rational design ; Analyte ; Fabrication ; Galvanic cell Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Catalytic Processes in Materials Science
Authors: Jiri Jemelka | Liudmila Loghina | Bozena Frumarova | Jhonatan Rodriguez-Pereira | Stanislav Slang | Jakub Houdek | Michal Kurka | Roman Jambor | Miroslav Vlček
Source: Nanoscale Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Ligand-engineered ZnS quantum dots synthesized from substituted thioureas: scalable production, polymer grafting, and emissive film fabrication Zinc sulfide (ZnS) quantum dots (QDs) were synthesized using a series of substituted thioureas as single-source sulfur precursors in a high-temperature 1-octadecene medium. The hot-injection method offered excellent reproducibility and enabled straightforward scale-up to multigram quantities without compromising particle size or optical characteristics. The as-prepared ZnS QDs exhibited a high organic content (∼46 wt%), originating from in situ-generated surface ligands, which was quantitatively determined through acid digestion. This surface composition provided a versatile platform for subsequent ligand exchange. Functional ligands, including 2-mercaptopropionic acid (2-MPA), bis[2-(methacryloyloxy)ethyl] phosphate (BMEP), and 10-(phosphonooxy)decyl methacrylate (PODM), were successfully introduced, yielding hydrophilic, hydrophobic, and polymer-reactive ZnS QDs. Structural analysis (XRD, STEM, EDS, FTIR, XPS) confirmed the formation of cubic ZnS QDs with uniform particle sizes (6-8 nm) and verified the incorporation of the new ligands without altering the ZnS core. Optical measurements revealed size-dependent absorption and emission properties across the thiourea series, as well as pronounced ligand-dependent modulation of photoluminescence intensity and decay kinetics. Finally, pristine and functionalized QDs were incorporated into PMMA, PVK, PEG, and methacrylate-based copolymers to form uniform emissive thin films, with AFM demonstrating smooth surface morphology for most systems. These results establish substituted thioureas as effective precursors for scalable ZnS QD synthesis and highlight ligand engineering as a powerful tool for tuning surface chemistry and enabling direct polymer integration. Quantum dot ; Zinc sulfide ; Photoluminescence ; Thiourea ; Polymer ; Fabrication ; Luminescence ; Nanoparticle ; Absorption (acoustics) Quantum Dots Synthesis And Properties ; TiO2 Photocatalysis and Solar Cells ; Synthesis and properties of polymers
Authors: Catarina Faria | Daniel Reis | Diana Dias | Renato Reis | Sílvia Cruz
Source: Journal of Applied Polymer Science (article, 2026-02-02)
Field: Materials Science — Polymers and Plastics

Material Limitations and Processing Challenges of Bio‐Based Thermoplastics: A Review ABSTRACT The increasing production and consumption of petro‐based plastics raise significant environmental concerns due to their persistence and accumulation in ecosystems. Biopolymers, derived from renewable sources such as plants and microorganisms, offer a sustainable alternative to traditional plastics. These materials are moldable and recyclable through thermal processes, providing versatility for various industrial applications, such as commercial thermoplastic materials. This review provides a comprehensive overview of biopolymeric thermoplastics (b‐bTPs), discussing their compositions, challenges, and recent advances. Key topics include the formulation of b‐bTPs using additives and blends to improve their properties, the application of advanced techniques such as microcellular injection molding, the recyclability of b‐bTPs foam parts, and future trends and prospects. This analysis highlights the potential of b‐bTPs to replace conventional plastics in numerous applications, contributing to a more sustainable industry. Renewable energy ; Production (economics) ; Thermoplastic ; Industrial production ; Sustainable production ; Thermoplastic polymer ; Renewable resource ; Material efficiency Polymer Foaming and Composites ; Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties