jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yulu Liu | Lei Cao | Lele Gao | Panyong Wang | Qiannan You | Xinpei Pang | Li Li | Mingzheng Jia | Wen‐Fei Dong | Minghui Zan
Source: Advanced Science (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Urea‐Formaldehyde Resin Confined Silicon Nanodots Composites: High‐Performance and Ultralong Persistent Luminescence for Dynamic AI Information Encryption Persistent luminescence materials typically encounter an intrinsic trade-off between high phosphorescence quantum yield (PhQY) and ultralong phosphorescence lifetime. To overcome this limitation, we propose a strategy that immobilizes silicon nanodots (SiNDs) within a dual-functional composite matrix. The SiNDs efficiently generate abundant triplet excitons through intersystem crossing processes and simultaneously exhibit high PhQYs. Importantly, the urea-paraformaldehyde-derived matrix provides both the spatial confinement of molten urea and the extensive hydrogen-bonding network of the urea-formaldehyde resin. This synergistic configuration effectively immobilizes triplet excitons and suppresses nonradiative decay pathways. As a result, the material exhibits a remarkable PhQY of 81.04% together with an ultralong afterglow lifetime of 3.44 s. Furthermore, the energy transfer strategy further extends the persistent afterglow into the deep-red region (702 nm). Leveraging the tunable afterglow colors and time-resolved luminescent characteristics, an artificial intelligence-assisted information encryption system was successfully developed. This work demonstrates that integrating SiNDs with a dual-characteristic matrix provides a promising approach to concurrently achieving high PhQYs and ultralong lifetimes, thereby broadening the application scope of ultralong-afterglow materials and guiding the rational design of next-generation persistent luminescence materials. Intersystem crossing ; Luminescence ; Phosphorescence ; Afterglow ; Exciton ; Nanodot ; Photoluminescence ; Quenching (fluorescence) Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials
Authors: Allan Travailleur | A. Alessi | Marie‐Noëlle de Noirfontaine | Nadège Ollier | Sylvain Girard | Mattia Fanetti
Source: RUNG (article, 2026-01-19)
Field: Materials Science — Ceramics and Composites

Investigation of the radiation response of different types of germanosilicate multimode optical fibers Optical fiber ; Radiation ; Multi-mode optical fiber ; Optical radiation ; Fiber Glass properties and applications ; Photonic Crystal and Fiber Optics ; Photonic and Optical Devices
Authors: Aba Akebi Atta-Eyison | Ruphino Zugle
Source: Journal of Materials Science and Chemical Engineering (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Fabrication of Optically Active Cerium Metal-Organic Framework (Ce-5AIA) for Photocatalytic Degradation of Remazol Brilliant Violet 5R (RBV-5R) The potential of photocatalysis for degrading water pollutants has attracted considerable attention. This research aims to investigate the fabrication of an optical sensitive Cerium Metal-Organic Framework (Ce-5AIA) and its application in the photocatalytic degradation of Remazol Brilliant Violet 5R (RBV-5R). The primary objective is to assess the efficiency of the Cerium Metal-Organic Framework in environmental remediation. The Cerium Metal-Organic Framework was synthesized from cerium nitrate hexahydrate and 5-Aminoisophthalic acid using the solvothermal technique. Characterization tests, including Fourier transform infrared (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and Thermogravimetric (TGA) analysis, were performed to confirm the successful formation and structural integrity of the synthesized Cerium Metal-Organic Framework. Characterization confirmed the successful synthesis and functionality of the Metal-Organic Framework as an effective catalyst. Synthesized Cerium Metal-Organic Framework was used for photocatalytic degradation of Remazol Brilliant Violet 5R (RBV-5R) as a sample pollutant under solar radiation. The photocatalytic degradation results indicated that the fabricated Cerium Metal-Organic Framework demonstrated significant photocatalytic degradation activity under solar radiation by effectively degrading Remazol Brilliant Violet 5R (RBV-5R). Stability study of the Cerium Metal-Organic Framework for photocatalytic activity indicated that the synthesized MOF was stable after four consecutive uses. These findings suggest that Cerium Metal-Organic Frameworks could serve as a sustainable and efficient solution for the degradation of organic pollutants in aquatic environments. Cerium ; Photocatalysis ; Cerium nitrate ; Degradation (telecommunications) ; Thermogravimetric analysis ; Fourier transform infrared spectroscopy ; Fabrication Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: Zhenyu Wang | Zhiwei Yao | Tan Luo | Jing Zhang | Ruoyu Zhong | Zheng Zhu | Yuming Chen | J. Lu | Yiou Huang | Le Zheng | Mengjiao Li | Lei Zhang | Jianhua Zhang
Source: Communications Materials (article, 2026-01-08)
Field: Materials Science — Materials Chemistry

Wafer-scale P-type MoS2 monolayers achieved via controllable niobium doping in metal-organic chemical vapor deposition Molybdenum disulfide (MoS2), a prominent two-dimensional (2D) transition metal dichalcogenide (TMDC), offers significant potential for next-generation nanoelectronic and optoelectronic devices due to its tunable electronic properties and atomic-scale thickness. While n-type MoS2 has been extensively studied, achieving stable p-type MoS2 is equally critical for enabling complementary logic circuits and complementary metal-oxide-semiconductor (CMOS) technology based on 2D materials. However, p-type doping in MoS2 remains challenging due to difficulties in achieving uniform, scalable doping with precise control over electronic properties. In this work, we demonstrate the metal-organic chemical vapor deposition (MOCVD) growth of wafer-scale Nb-doped MoS2 films with substitutional incorporation of Nb atoms, achieving uniform p-type behavior with precise doping control. Our Nb-doped MoS2 films demonstrate a clear transition from n-type to p-type with increasing doping levels, placing them among the well-performing p-type MoS2 films reported to date. A thermodynamic-kinetic model is developed to simulate the substitution behavior of Nb atoms on the MoS2 surface, revealing a clear doping correlation governed by growth temperature and precursor pressure, and offering theoretical guidance for optimizing substitution efficiency. This study represents a significant advancement in fabricating scalable, wafer-scale 2D materials with controllable doping, paving the way for the integration of TMDCs into next-generation low-power, flexible, and transparent electronics. Achieving stable p-type doping in MoS₂ is crucial for enabling complementary logic circuits but remains substantially more challenging than n-type doping. Here, the authors demonstrate metal-organic chemical vapor deposition growth of wafer-scale Nb-doped MoS₂ films with uniform p-type behavior, offering a thermodynamic-kinetic model for doping control, thereby advancing scalable 2D materials for low-power, flexible electronics. Molybdenum disulfide ; Doping ; Chemical vapor deposition ; Monolayer ; Niobium ; Transition metal ; Scalability 2D Materials and Applications ; Nanowire Synthesis and Applications ; Graphene research and applications
Authors: Mubashir Sadiq V. | Deepanjali Gupta | M. S. Omji Nath | Isha | Shubham Durgude | Rupanjali Baurai | Ajin S. Anil | Prince Kumar | C. K. Mohammed Salman | Shemeem Shah
Source: Frontiers in Soil Science (article, 2026-03-11)
Field: Materials Science — Materials Chemistry

Re-engineering of nanofertilizers for sustainable agriculture: synthesis, mechanistic insights, toxicity and regulatory frontiers The green revolution enhanced global food production, ensuring food security for a rapidly growing population. However, overreliance on traditional fertilizers has led to environmental degradation and poor nutrient use efficiency. This necessitates a paradigm shift toward sustainable agriculture. Nanofertilizers are a frontier technology having the potential to overcome such challenges by optimizing nutrient delivery and reducing environmental footprint. This review critically assesses the mechanistic basis of nanofertilizers, beginning with synthesis methods and formulation techniques which enable their controlled and targeted nutrient release. It further discusses, the fate and transformation of nanofertilizers in soil and atmospheric matrices. Also, interaction with microbial populations, along with mechanisms of uptake, translocation, and cellular internalization in plants. The review also explores pivotal areas of nanotoxicology, detailing phytotoxicity mechanisms, defining dose-limiting toxicity thresholds, and deliberation on mitigation options. A brief overview of the developing regulatory schemes is also presented, coupled with the present landscape of innovation and future prospects. Such an integration emphasizes the significance of multidisciplinary approach, linking strong regulatory controls with technological development to safely and efficiently harness nanofertilizers for a sustainable and climate-resilient food future. Food security ; Sustainable development ; Multidisciplinary approach ; Environmental degradation ; Sustainability ; Emerging technologies Nanoparticles: synthesis and applications ; Polymer-Based Agricultural Enhancements ; Biological Research and Disease Studies
Authors: Marwa Saad | Sonia Bujok | Aurora Cairoli | Karol Górecki | Marek Bucki | Dorota Duraczyńska | Dominika Pawcenis | Dominika Anioł | Kosma Szutkowski | Artur Michalak | Krzysztof Kruczała | Łukasz Bratasz
Source: ArXiv.org (article, 2026-03-12)
Field: Materials Science — Polymers and Plastics

Phase Separation in Heritage Objects Made of Plasticised PVC: the Case of Joseph Beuys Multiples This work addresses the advanced degradation of plasticised PVC boards, which constitute Joseph Beuys multiples Phosphorus-Cross Sled, focusing on the mechanisms responsible for the extensive exudation of a viscous liquid. A multi-analytical approach combining chromatographic, spectroscopic, microscopic, and mechanical techniques was employed to characterise both the exuded surface layer and the polymer bulk, and to evaluate the consequences of degradation for long-term mechanical behaviour. The experimental results are supported by density functional theory simulations, which indicate a thermodynamic driving force for plasticiser migration towards the PVC surface and its tendency to self-associate. These molecular-level insights provide a mechanistic explanation for the observed migration and exudation phenomena. Overall, the study outlines a coherent deterioration pathway for exudate-covered plasticised PVC. The application of NMR spectroscopy proved to be an efficient method for studying accelerated migration of the plasticiser in PVC, opening the path to the development of non-destructive, in situ preventive conservation tools, supporting the early identification of PVC artefacts or parts of a collection that are at risk of severe phase separation. Plasticizer ; Phase (matter) ; Work (physics) ; Degradation (telecommunications) ; Identification (biology) ; Multiple Polymer Science and PVC ; Advanced Cellulose Research Studies ; Polymer crystallization and properties
Authors: Dagny Aurich | Emma L. Schymanski
Source: Digital Discovery (article, 2026-01-01)
Field: Chemistry — Spectroscopy

Advances and perspectives in computer-assisted structure elucidation: a review Computer-Assisted Structure Elucidation (CASE) is a powerful yet underused approach in chemistry to determine molecular structures from experimental data without necessarily being restricted to the contents of chemical databases. Context (archaeology) ; Key (lock) ; Term (time) Molecular spectroscopy and chirality ; Computational Drug Discovery Methods ; Machine Learning in Materials Science
Authors: A. Baykal | B. Ünal | M. A. Almessiere | A. Demir Korkmaz | Y. Slimani
Source: Applied Physics A (article, 2026-02-27)
Field: Materials Science — Materials Chemistry

Role of La/Ce co-substitution in modulating conductivity and interfacial polarization in hard-soft CoFe2O4/NiFe2O4 spinel ferrite nanocomposites [H/S CoLaxCexFe2-2xO4/NiFe2O4 (x ≤ 0.10) SFNCs] Abstract Hard/soft spinel ferrite nanocomposites H/S CoLa x Ce x Fe 2−2x O 4 /NiFe 2 O 4 (x ≤ 0.10) SFNCs were successfully prepared using a sol–gel auto-combustion method to systematically investigate the influence of La/Ce co-substitution, frequency, and temperature on their structural, electrical, and dielectric properties. XRD, SEM, TEM, HR-TEM, and EDX analyses confirmed the formation of the spinel phases and nanocomposite morphology, while revealing a systematic reduction in crystallite size from ~ 43.44 nm (x = 0.00) to ~ 26.11 nm (x = 0.10), attributed to rare-earth-ion-induced grain-boundary pinning. Broadband dielectric spectroscopy, complex impedance (Z*), and electric modulus (M*) analyses reveal strong frequency dispersion and thermally activated behavior governed by hopping conduction, space-charge effects, and defect-assisted relaxation. AC and DC conductivity results identify an optimal substitution range (x ≈ 0.06–0.08), where thermally assisted charge transport is maximized and activation energy is minimized. In contrast, excessive substitution (x = 0.10) introduces structural disorder and insulating grain boundaries, leading to reduced mobility and increased resistivity. Dielectric loss and three-dimensional εʺ analyses demonstrate a clear transition from bulk-dominated dissipation at low substitution levels to relaxation-dominated behavior at x ≥ 0.08, associated with enhanced Maxwell–Wagner interfacial polarization. Impedance spectroscopy reveals a crossover from grain-controlled to grain-boundary-dominated transport, confirmed by the emergence of multiple semicircular arcs and equivalent circuit fitting showing a sharp increase in grain-boundary resistance. Complementary modulus analysis highlights strongly non-Debye relaxation with a broad distribution of relaxation times arising from cationic disorder and interfacial heterogeneity. Predominantly, La/Ce co-substitution is shown to be an effective strategy for tuning grain-boundary-controlled dielectric behavior and interfacial polarization in hard/soft ferrite nanocomposites, making these materials promising candidates for EMI shielding and high-frequency electronic applications requiring controlled impedance and reduced energy dissipation. Dielectric spectroscopy ; Dielectric ; Crystallite ; Nanocomposite ; Spinel ; Conductivity ; Dielectric loss ; Activation energy ; Ferrite (magnet) Magnetic Properties and Synthesis of Ferrites ; Advancements in Battery Materials ; Electromagnetic wave absorption materials
Authors: Alister S. Goodfellow | Bao N. Nguyen
Source: Journal of Chemical Theory and Computation (article, 2026-02-21)
Field: Materials Science — Materials Chemistry

Graph-Based Internal Coordinate Analysis for Transition State Characterization We present graphRC, a method for rapid transition state (TS) mode analysis using internal coordinates derived from molecular graphs. The imaginary mode of a TS describes the direction of atomic motion at the saddle point, providing a local approximation to the reaction coordinate, while Intrinsic Reaction Coordinate (IRC) and Quick Reaction Coordinate (QRC) calculations trace the full pathway to adjacent minima. In all cases, displacements are expressed in Cartesian coordinates and do not directly describe changes in bonding. By translating these into internal coordinate changes (bonds, angles, and dihedrals), graphRC provides chemical insight into the TS mode and reaction coordinate trajectories without prior knowledge of reactant and product structures. Molecular connectivity is determined using xyzgraph, a flexible graph builder validated across 4846 structures spanning 61 elements and 490 element-pair bond types, with close agreement to DFT-derived bonding. Initial validation on 16 diverse TS achieved 100% identification of bond changes, rotations, and inversions, with zero false positives compared to IRC and QRC connectivity. Across 395 TS covering organic, organometallic, and catalytic transformations, normal-mode analysis alone detects the primary bond change in every case, with high agreement to IRC-derived connectivity. This enables programmatic TS verification at a fraction of the cost of formal reaction coordinate calculations, complementing more rigorous methods with rapid, interpretable analysis. Reaction coordinate ; Cartesian coordinate system ; Coordinate system ; Saddle point ; Coordinate space ; Rotation (mathematics) ; Characterization (materials science) ; TRACE (psycholinguistics) ; Computation ; State (computer science) Machine Learning in Materials Science ; Crystallography and molecular interactions ; Computational Drug Discovery Methods
Authors: Carmen López-León | Pablo Salcedo‐Abraira | César Moyano | Víctor Mauricio Moroco Toral | Diego P. Morales | A. Salinas-Castillo | Francisco J. Romero
Source: Sensors and Actuators A Physical (article, 2026-02-17)
Field: Chemistry — Organic Chemistry

Smart colorimetric temperature sensor with thermoresponsive polymers and automatic image-based identification Temperature monitoring is essential across multiple sectors, including healthcare, logistics, and safety. Achieving accurate measurement under diverse conditions in a cost-effective, and sustainable manner remains a key challenge for both the scientific community and industry. In this context, we present the development and characterization of colorimetric sensors based on a polydimethylsiloxane (PDMS) matrix that incorporates commercial, food-grade, organic thermochromic pigments, thus enabling temperature sensing without electronic components. These sensors consist of six distinct modules containing pigments with different activation temperatures to enable continuous optical monitoring over a broad thermal range. The colorimetric response of each module was quantitatively analyzed as a function of temperature using image-based processing techniques. The results demonstrate good thermal reversibility and stable, reproducible behavior over multiple thermal cycles and under different ambient conditions. Once the colorimetric response of the sensor was characterized, we implemented a precise color quantification method through digital image processing to overcome the purely qualitative nature of traditional thermochromic materials. Moreover, the application uses a random forest model with a high-precision correlation between colorimetric data and temperature, thus confirming sensor reliability. Overall, the results highlight the system's potential as a scalable, electronics-free solution for temperature monitoring in diverse applications, such as smart packaging or intelligent surfaces. • Fully passive colorimetric temperature sensors using PDMS and thermochromic pigments for broad-range thermal monitoring are presented. • Six thermochromic pigments with different activation temperatures are used to fabricate a modular sensor design, enabling continuous, reversible, and reproducible color changes across multiple thermal cycles. • An automated image-based color quantification with a random forest regression model is also presented, ensuring accurate and scalable temperature readings without subjective interpretation. Thermochromism ; Colorimetry ; Polydimethylsiloxane ; Thermal ; Modular design ; Temperature measurement ; Smart material ; Polymer Polydiacetylene-based materials and applications ; Advanced Chemical Sensor Technologies ; Transition Metal Oxide Nanomaterials
Authors: Anthony R Scavuzzo | Justin E Garza | Brad P Carrow
Source: ChemRxiv (article, 2026-01-27)
Field: Chemistry — Organic Chemistry

Periodic Trends in Electron Withdrawing Ability: Effects on Carbon-Fluorine Reductive Elimination from Palladium as a Model System Tri(1-adamantyl)phosphine (Ad3P) represents a prototypical trialkylphosphine with more polarizable diamoindoid substituents. While certain properties of Ad3P, such as its relatively high donicity, have been correlated to increased polarizability, a more systematic assessment of the electronic properties of adamantyl-type fragments and associated ligand effects in catalysis is desirable. In this work, a suite of isosteric trialkylphosphines featuring tert-butyl, 1-adamantyl as well as related heteroadamantyl and (hetero)diamantyl fragments were parameterized and evaluated to isolate electronic substituent effects on the energetics of a challenging model reaction-C(sp2)-F reductive elimination (RE) from (R3P)PdII(Ar)F complexes. The RE energy barriers correlated more strongly to electrostatic versus polarizability, dispersion, or inductive parameters. Ligands varying by substitution (N, O, S, or Se) at remote δ positions of the diamondoid fragment still manifested significant net electron withdrawing effects, particularly for chalcogen-containing ligands. Surprisingly, the withdrawing effect was insensitive to chalcogen identity, which we attribute to compensation between periodic trend (i.e., electronegativity and bond angle) and geometry-dependent local dipole alignment. Observation that substituent withdrawing ability and concomitant ligand donicity can be tuned by geometric constraints may provide new opportunities for ligand design in transition metal catalysis beyond typical notions of substituent electronic effects. Substituent ; Ligand (biochemistry) ; Electronegativity ; Reductive elimination ; Palladium ; Polar effect ; Electronic effect ; Polarizability ; Context (archaeology) Organometallic Complex Synthesis and Catalysis ; Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry
Authors: Qiang Qu | Zhi‐Zhen Chi | Zhiwen Wang | Jia‐Qing Xie | Ling Qiu | Fang Gu | Ming‐Qiang Zhu
Source: Advanced Science (article, 2026-02-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Stepwise De‐solvation and Diffusion Kinetics of Hydrated Zn‐ion in Hierarchical Porous Carbon Anode for Improved EDLC Behavior Porous carbon (PC) is widely recognized as a promising anode material for zinc-ion hybrid supercapacitors (ZiHSCs), but its practical deployment is hindered by sluggish ion diffusion kinetics and poor rate performance. In this study, a stepwise de-solvation of hydrated Zn-ion is observed during migration within the hierarchical micropore channels characterized by dominated dimension of 0.74 and 1.54 nm. This phenomenon mitigates the free energy dissipation of hydrated Zn-ion diffusion, accelerates charge transfer kinetics, and substantially enhances the EDLC generation. In situ Raman, ex situ FT-IR and XPS analysis reveal an intensive removal of bound water from [Zn (H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup> and rapid micropore filling at the discharge state. The optimized anode delivers a specific capacitance of 224.1 mAh/g at 0.2 A/g, an impressive energy density of 179.6 Wh/kg (active materials basis), and exceptional cycling stability (99.1% capacity retention over 100,000 cycles). This dimension design paradigm establishes a generalizable framework for optimizing porous carbons in energy storage, bridging the gap between fundamental ion-solvent-pore interactions. Anode ; Microporous material ; Supercapacitor ; Capacitance ; Diffusion ; Porosity ; Carbon fibers ; Kinetics Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advancements in Battery Materials