jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Domingo César Carrascal-Hernández | Carlos David Grande-Tovar | Daniel Esteban Bolaños Insuasty | Edgar Márquez | Maximiliano Méndez‐López
Source: Gels (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Versatility of Click Chemistry in Hydrogel Synthesis: From Molecular Strategies to Applications in Regenerative Medicine Click chemistry is highly valued in the design of polymeric biomaterials due to its ability to generate complex structures and localized surface modifications. However, prominent mechanisms in click chemistry, such as copper-catalyzed azide-alkyne cycloaddition (CuAAC), are inefficient for the synthesis and/or modification of biomaterials because they present significant limitations for in vivo applications. The presence of residual copper in the material is toxic and requires extensive purification, increasing production costs and hindering scalability and availability for in vivo applications. To overcome these limitations and ensure the safety and biocompatibility of materials, biorthogonal reactions such as strain-promoted azide-alkyne cycloaddition (SPAAC) have been developed. Thiol-ene/thiol-yne and Diels-Alder mechanisms are also relevant for the formation of robust polymer networks with specific characteristics and attractive advantages for generating biocompatible materials. These reactions not only improve cell integration and reduce fibrosis in in vivo applications but also enable the creation of functional structures for tissue regeneration. This review provides a comprehensive analysis of advances in the synthesis of biomaterials for tissue regeneration using hydrogels designed via click chemistry, as well as the various mechanisms and structural considerations. Self-healing hydrogels ; Click chemistry ; Regenerative medicine ; Biocompatibility ; Biocompatible material ; Tissue engineering ; Cycloaddition Click Chemistry and Applications ; Biotin and Related Studies ; Hydrogels: synthesis, properties, applications
Authors: Ruchi Agarwalla | Rohan Bezboruah | L.R. Saikia
Source: Nanoscale Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

MXene quantum dots in catalysis and energy conversion: structure–activity insights and emerging prospects MXene quantum dots (MQDs) have emerged as a promising nanoscale platform for sustainable energy conversion. Owing to quantum confinement, MQDs exhibit discrete electronic states and a high surface-to-volume ratio, while inheriting the excellent electrical conductivity and chemical tunability of their parent MXenes. These combined features provide abundant edge-active sites and efficient charge transport, enabling MQDs to perform effectively in electrocatalytic and photocatalytic reactions. In many cases, MQDs demonstrate catalytic activity comparable to that of noble-metal catalysts, without dependence on rare elements. This work systematically examines the structure-activity relationships governing MQD performance, with a focus on the roles of heteroatom doping, surface terminations, and hybrid material design in regulating adsorption behaviour, redox kinetics, and charge-transfer processes. Particular attention is given to how quantum confinement and edge chemistry modify electronic structures and reaction energy barriers, as revealed by complementary experimental characterization and theoretical modelling. The discussion further extends to electrochemical energy-storage applications and the industrial potential of MQD-based materials. In these systems, MQDs shorten ion-diffusion pathways, enhance electrode-electrolyte contact, and promote faradaic charge-storage mechanisms, indicating substantial opportunities for future development. Despite these advances, challenges remain, including limited long-term stability, incomplete understanding of active sites, and the need for scalable synthesis with precise control over surface chemistry. Addressing these issues through rational material design and <i>in situ</i> or <i>operando</i> studies will be crucial for advancing MQDs toward next-generation catalytic and energy-storage technologies. Quantum dot ; Heteroatom ; Quantum ; Rational design ; Catalysis ; Characterization (materials science) ; Charge (physics) ; Electronic structure MXene and MAX Phase Materials ; 2D Materials and Applications ; Ammonia Synthesis and Nitrogen Reduction
Authors: Paul Schweng | Lisa Pammer | Robert Thomas Woodward
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Elucidating the role of heteroatoms in hypercrosslinked polymer adsorbents for atmospheric water harvesting Hypercrosslinked polymers offer a promising platform for efficient adsorption-based atmospheric water harvesting, yet remain relatively unexplored. Here, we systematically introduce nitrogen, oxygen, sulfur, or sulfone moieties into hypercrosslinked polymer backbones to evaluate the impact of heteroatom inclusion on water sorption. Although the varying of the polymer skeleton significantly enhanced hydrophilicity, leading to total water capacity increases of up to 300%, heteroatom incorporation alone did not shift water uptake onsets to humidity levels relevant for atmospheric water harvesting. To address this, we also introduce sulfonate groups, which significantly improve both total water uptake and adsorption at low relative humidity. The best-performing material, SHCP-SO, achieves 0.69 g g<sup>-1</sup> uptake at 90% RH and 0.18 g g<sup>-1</sup> at 30% RH, with excellent long-term cycling stability. By tweaking network composition, our findings elucidate the role of various heteroatom sites and porosity for atmospheric water harvesting and unveil key porous organic polymer design principles. Heteroatom ; Polymer ; Adsorption ; Relative humidity ; Porosity ; Water vapor Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Solar-Powered Water Purification Methods
Authors: Shoaeb Mohammad Syed | Shivam Kulkarni | Mayur Patil | Kranti Satpute
Source: Discover Green Chemistry (article, 2026-03-02)
Field: Materials Science — Materials Chemistry

A comprehensive review of green synthesis methods and applications of nanoparticles derived from plant extracts and microorganisms Nano-biotechnology represents an important interface between nanotechnology and biological sciences, driven by the growing demand for biocompatible and environmentally sustainable nanomaterials. In this context, green synthesis has emerged as a viable alternative to conventional physical and chemical methods for nanoparticle production. This approach employs biological entities such as plants, bacteria, fungi, algae, yeast, and other microorganisms as natural reducing and stabilizing agents, thereby minimizing the use of toxic chemicals and harsh reaction conditions. This review critically examines current advances in the green synthesis of nanoparticles, with particular emphasis on plant-mediated and microorganism-assisted fabrication strategies. The mechanisms of nanoparticle formation, the influence of biological constituents on particle size, morphology, and stability, and commonly employed characterization techniques are discussed. Relevant literature was surveyed from established scientific databases including PubMed, ScienceDirect, Scopus, Springer, Wiley, and Taylor and Francis. The functional applications of green-synthesized nanoparticles in biomedical, agricultural, catalytic, and environmental domains are evaluated, with attention to reported performance trends and limitations. In addition, the photocatalytic and pollutant degradation potential of biologically synthesized nanoparticles is highlighted in the context of environmental remediation. This review provides a structured and critical assessment of biologically mediated nanoparticle synthesis and identifies key challenges related to reproducibility, standardization, and scalability. The insights presented aim to support future research efforts focused on translating green nanotechnology from laboratory-scale studies to practical and industrial applications. Context (archaeology) ; Nanoparticle ; Biocompatible material ; Human health ; Biological organism ; Green chemistry Nanoparticles: synthesis and applications ; Microbial Applications in Construction Materials ; Advanced Cellulose Research Studies
Authors: Lingyan Sun | Gangji Yi | Guohong Zou | Cheng Jiang Zhang
Source: Angewandte Chemie International Edition (article, 2026-01-28)
Field: Chemistry — Organic Chemistry

Programmable Anisotropic in Diazapyrene Cocrystals With Birefringence Exceeding 1.2 Birefringent crystals underpin polarization control and angular phase matching in nonlinear optics and therefore, attract sustained interest. However, achieving large birefringence (Δn) has largely depended on inorganic frameworks composed of metals with limited natural abundance or sustainability concerns. By contrast, organic cocrystals offer simple preparation and readily tunable packing. Here we design a series of diazapyrene derivatives and obtain 13 crystals, including three single-component crystals and ten two-component cocrystals formed separately with three distinct benzene derivatives, whose crystal-packing anisotropy can be programmed to yield Δn = 0.152-1.269. Two compositions, D27N and D13N, combine suitable optical band gaps with exceptional birefringence (Δn = 1.223 and 1.269 at 546 nm, respectively), ranking among the highest reported for purely organic crystals, and under identical conditions, surpassing all reported inorganic birefringent crystals. Across the series, we uncover a Boltzmann-type relationship between Δn and a geometric descriptor ΔS (minimal/maximal projected area of the conjugated core on crystallographic planes), thereby quantitatively linking molecular-level packing anisotropy to macroscopic Δn. Cocrystal engineering also modulates second-order nonlinear optical responses, including symmetry control and second-harmonic generation tuning. This work establishes a metal-free, designable route to high-Δn optical crystals and provides a predictive metric for anisotropy-driven materials discovery. Birefringence ; Cocrystal ; Anisotropy ; Polarization (electrochemistry) ; Nonlinear optical ; Nonlinear optics Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Crystallography and molecular interactions
Authors: Dong Liu | Chenxi Huyan | Haoxiang Li | Jin I. Ge | Fei Chen | Liqun Zhang
Source: Advanced Materials (article, 2026-01-10)
Field: Materials Science — Polymers and Plastics

Recycling and Upcycling of Polyurethane Thermosets: The Second Life of Polymers Polyurethanes (PU) have been widely utilized in various advanced sectors, from insulation, elastomers, adhesives, and coatings to civil engineering materials. However, within the framework of the circular economy and in light of the urgent need to reduce the environmental impact of plastics, technologies have been designed, assessed, and exploited for the recycling and upcycling of discarded PU thermosets, which are chemically crosslinked and difficult to reprocess. This review comprehensively examines the current state of PU thermosets, discusses various recycling technologies, and highlights emerging upcycling strategies that promise to transform low-value waste into high-performance products. By also addressing the design of smart PU derivatives featuring reversible covalent and non-covalent bonds, this paper provides a detailed analysis of how innovative material design can promote a more sustainable and circular life cycle for PU thermosets. Finally, the review offers perspectives on future research directions and industrial implementation of recycled/upcycled PU thermosets, providing readers with some perspectives about the possible future developments. Polyurethane ; Circular economy ; Smart material ; Polymer ; Smart polymer ; Sustainable design ; Emerging technologies Polymer composites and self-healing ; Carbon dioxide utilization in catalysis ; Polymer crystallization and properties
Authors: Yingze Zhang | Rongkun Zhou | Mingjie Rong | Xianghao Zeng | Ho Ming Ng | Ruijie Ma | Joshua Yuk Lin Lai | C.K. Li | Shuwei Qiu | Heng Liu | Hao Xia | Jean W. Zu | G L Zhang | Xinhui Lu | Zilong Zheng | J. Liu | He Yan | Sai Ho Pun | Gang Li
Source: Advanced Materials (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Aggregation‐Induced Emission Molecular Design for Mitigating Non‐Radiative Energy Loss in Organic Solar Cells Non-radiative energy loss remains a critical bottleneck limiting the open-circuit voltage (V<sub>OC</sub>) and efficiency of organic solar cells (OSCs). Here, we introduce a molecular design strategy that leverages aggregation-induced emission (AIE) to suppress aggregation-caused quenching and enhance solid-state photoluminescence quantum yield (PLQY), thereby mitigating non-radiative recombination. A prototypical AIE motif, tetraphenylethylene, was incorporated into the terminal group of a Y-series non-fullerene acceptor to yield dTPE, which exhibits distinct AIE characteristics not previously observed in high-performance Y-series acceptors. Photoluminescence studies reveal that dTPE achieves a threefold enhancement in PLQY compared to L8BO-C4 in the film, leading to an electroluminescence external quantum efficiency more than an order of magnitude higher than that of D18:L8BO-C4. Consequently, the binary D18:dTPE device achieves a remarkably low non-radiative recombination loss of 0.130 eV. When incorporated as a guest into D18:L8BO-C4 blends, dTPE enables a non-radiative voltage loss of only 0.190 eV and an unprecedented V<sub>OC</sub> of 0.93 V, yielding an efficiency of 20.5%. To our knowledge, this represents the highest V<sub>OC</sub> reported for OSCs with efficiencies above 20%. This work establishes AIE molecular design as an effective pathway to overcome intrinsic limitations of Y-series acceptors and provides guiding principles for mitigating non-radiative energy loss in next-generation OSCs. Photoluminescence ; Quantum yield ; Electroluminescence ; Quantum efficiency ; Organic solar cell ; Acceptor ; Quenching (fluorescence) ; Photovoltaic system ; Limiting Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Raluca Ioana Baron | Andreea Laura Chibac-Scutaru | Gabriela Biliuță | Sergiu Coseri
Source: Polymers (article, 2026-01-14)
Field: Materials Science — Polymers and Plastics

Adhesive Gelatin-Based Eutectogels: A Review of Synthesis, Properties, and Applications This review presents a focused assessment of the rapidly expanding field of gelatin-based eutectogels and identifies the gaps in current literature that justify this examination. Research on deep eutectic solvents (DESs and NADES) has advanced quickly, yet there is still no integrated view of how these solvent systems influence adhesion in gelatin-based gels. Eutectogels are soft materials formed by gelling DESs or NADES with biopolymers. Gelatin is widely used because it is biocompatible, biodegradable, and readily available. We provide a clear overview of the chemistry of DESs and NADES and describe how gelatin forms networks in these media. The review summarizes established knowledge on adhesion, highlighting the contributions of polymer network density, interfacial hydrogen bonding, and solvent mobility. New perspectives are introduced on how these factors interact to control adhesion strength, toughness, and reversibility. A key topic is the role of hydrogen bond donors (HBDs) and acceptors (HBAs). They define the hydrogen bonding environment of the solvent and represent an underexplored way to tune mechanical and adhesive behavior. Examples such as moisture-resistant adhesion and temperature-responsive bonding show why these systems offer unique and adjustable properties. The review concludes by outlining major challenges, including the lack of standardized adhesion tests and constraints in scalable production, and identifying directions for future work. Adhesive ; Gelatin ; Adhesion ; Hydrogen bond ; Eutectic system ; Polymer Polymer composites and self-healing ; Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications
Authors: Joaquín Alejandro Hernández Fernández | Juan Jose Carrascal | José Palomo
Source: Journal of Composites Science (article, 2026-01-31)
Field: Materials Science — Materials Chemistry

Comparative DFT Study of Lignocellulosic Binders on N- and S-Monodoped Graphene for Sustainable Li-Ion Battery Electrodes Heteroatom functionalization of graphene is an effective strategy for designing more sustainable lithium-ion battery electrodes, as it can tune both interfacial adhesion and the electronic features of the carbon lattice. In this work, we investigated the interfacial compatibility between three graphene sheets—pristine graphene, graphene doped with one nitrogen atom (Graphene–N), and graphene doped with one sulfur atom (Graphene–S)—and three lignocellulosic binders (carboxymethylcellulose (CMC); coniferyl alcohol (LcnA); and sinapyl alcohol (LsiA)) using density functional theory (DFT). Geometries were optimized using CAM-B3LYP and M06-2X in combination with the LANL2DZ basis set, while ωB97X-D/LANL2DZ was employed for dispersion-consistent single-point refinements. The computed adsorption energies indicate that all binder–surface combinations are thermodynamically favorable within the present finite-model framework (ΔEint ≈ −22.6 to −31.1 kcal·mol−1), with LSiA consistently showing the strongest stabilization across surfaces. Nitrogen doping produces a modest but systematic strengthening of adsorption relative to pristine graphene for all binders and is accompanied by electronic signatures consistent with localized donor/basic sites while preserving the delocalized π framework. In contrast, sulfur doping yields a more binder-dependent response: it maintains strong stabilization for LSiA but weakens LCnA relative to pristine/N-doped sheets, consistent with an S-induced local distortion/polarizability pattern that can alter optimal π–π registry depending on the adsorption geometry. A combined interpretation of adsorption energies, electronic descriptors (including ΔEgap as a model-dependent HOMO–LUMO separation), and topological analyses (AIM, ELF, LOL, and MEP) supports that Graphene–N provides the best overall balance between electronic continuity and chemically active interfacial sites, whereas Graphene–S can enhance localized anchoring but introduces more heterogeneous, lone-pair–dominated domains that may partially perturb electronic connectivity. Graphene ; Adsorption ; Density functional theory ; Sulfur ; Oxide ; Battery (electricity) ; Delocalized electron Graphene research and applications ; Advancements in Battery Materials ; Fiber-reinforced polymer composites
Authors: Satoru Tsushima | Koichiro Takao
Source: Dalton Transactions (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Interactions of early actinides with biologically-relevant organic molecules including carboxylates, amino acids and proteins This Perspective article reviews the current knowledge regarding the interaction of actinide elements with biomolecules, particularly amino acids, peptides, and proteins. We assess the significance of these interactions, especially in connection to nuclear waste disposal and the potential role of these interactions in the origin of life. Actinides have been observed to form stable complexes with carboxylate groups, resulting in oligomerization and affecting their environmental mobility. The text discusses the complex coordination chemistry of actinides, including the prevalence of hexanuclear An<sup>4+</sup> clusters, and the implications of these findings for actinide transport and bioavailability as well as remaining challenges especially for mechanistic and thermodynamic aspects of this chemistry. Recent discoveries of lanthanide- and actinide-dependent enzymes, including methanol dehydrogenase and lanmodulin, suggest a potential for these elements to have been actively involved in early metabolic processes, rather than solely acting as environmental stressors. Despite the absence of direct evidence connecting natural reactors to the process of abiogenesis, a comprehensive understanding of actinide-biomolecule interactions is imperative for the evaluation of the nuclear geyser model and the resolution of the long-term challenges posed by the management of radioactive waste. Actinide ; Amino acid ; Carboxylate ; Radioactive waste ; Organic molecules ; Molecule Radioactive element chemistry and processing ; Lanthanide and Transition Metal Complexes ; Organometallic Complex Synthesis and Catalysis
Authors: Mohammad Mazraeh | Zeynab Hedayati | Ana Primo | Amarajothi Dhakshinamoorthy | Morsali Ali | Hermenegildo Garcia
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Recent advances in multi-metallic organic frameworks and their derivatives for catalysis, electro-/photocatalysis and sensing applications This review offers a critical view of multi-metallic organic frameworks (MMOFs) and their derivatives, focusing on their synthesis, challenges, and the role of each metal present in MMOFs for catalysis, electro-/photocatalysis, sensing applications. Metal-organic framework ; Context (archaeology) ; Key (lock) Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Covalent Organic Framework Applications
Authors: Natalia Maciejewska | Birutė Grybaitė | Kazimieras Anusevičius | Vytautas Mickevičius
Source: Scientific Reports (article, 2026-01-27)
Field: Chemistry — Organic Chemistry

Synthesis and anticancer evaluation of novel thioimidazole derivatives bearing a trimethoxyphenyl moiety Nitrogen-containing heterocycles remain central to drug discovery, with imidazole standing out for its versatility and biological relevance. Sulfur substitution yields thioimidazoles, which offer altered electronic properties and pharmacokinetics. In parallel, the 3,4,5-trimethoxyphenyl (TMP) group is recognized as a privileged pharmacophore in oncology, anchoring ligands within protein binding pockets and contributing to multi-target activity. Here, we combined these motifs to synthesize a series of thioimidazole–TMP conjugates. Their activity was tested across human cancer cell models representing distinct tissue origins, alongside non-malignant lung fibroblasts. Among the library, compound 13b emerged as a lead, showing sub-micromolar potency in the most sensitive cancer cells while remaining inactive in fibroblasts, yielding a selectivity index above 20. Mechanistic studies demonstrated that 13b induces a canonical apoptotic program: Annexin V positivity, caspase-3/7 activation, and γH2AX foci consistent with DNA damage. Crucially, these effects extended beyond two-dimensional assays. In three-dimensional spheroid models, which better mimic tumor architecture, 13b penetrated compact structures, suppressed growth, and induced apoptosis in a concentration-dependent manner. Together, these findings indicate that merging thioimidazole and TMP frameworks yields a hybrid scaffold with strong promise in anticancer research. Compound 13b therefore represents a promising candidate for further mechanistic investigation and optimization toward improved drug-like properties. Pharmacophore ; Moiety ; Imidazole ; Annexin ; Drug discovery ; Apoptosis ; Cell culture ; Cytotoxicity ; Cancer cell Synthesis and biological activity ; Click Chemistry and Applications ; Enzyme function and inhibition