jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maciej Klein | Alexander R. Ireland | Evan G. Moore | Dennis Delic | Ajay K. Pandey
Source: Advanced Materials Interfaces (article, 2026-02-06)
Field: Materials Science — Materials Chemistry

Charge Transfer States in Donor–Acceptor Bulk‐Heterojunctions as Triplet–Triplet Annihilation Sensitizer for Solid‐State Photon Upconversion Abstract Photon interconversion in semiconductors is of fundamental importance for digital imaging and quantum sensing. Nonlinear processes such as triplet–triplet annihilation (TTA) offer photon upconversion (UC) at yields desired for solid‐state optoelectronic devices. Here, a multilayer molecular system where a near‐infrared (NIR) photosensitizer facilitates robust photon UC is presented. A molecular stack of 2,4‐Bis[4‐(N,N‐diisobutylamino)‐2,6‐dihydroxyphenyl] squaraine (DIB‐SQ): [6,6]‐Phenyl C61 butyric acid methyl ester (PCBM) is optimized for UC by fine‐tuning the PCBM loading to engineer charge transfer states (CT) to amplify triplet generation. This composite photosensitizer layer, at a 1:3 blend ratio in heterojunction with rubrene, drives triplet population density to levels desired for effective TTA. When paired with a fully optimized annihilator layer of tetraphenyldibenzoperiflanthene (DBP) doped rubrene, the sensitizer produces a photon upconversion quantum yield (Φ UC ) of 1.36% at 690 nm, with a significantly low excitation intensity threshold for the onset of the linear regime of I th = 60.5 mW cm −2 . Time‐resolved photoluminescence, transient absorption spectroscopy, and magnetic field‐dependent photoluminescence measurements reveal a detailed balance of photoexcited states and formation of charge transfer states of triplet character ( 3 CT), which work in tandem with molecular states to sensitize the triplet state (T 1 ) of rubrene. This approach of harnessing near‐infrared photons presents a promising avenue for advancing solid‐state photon interconversion. Photon upconversion ; Photosensitizer ; Photon ; Quantum yield ; Annihilation ; Photoluminescence ; Ultrafast laser spectroscopy ; Triplet state ; Population Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials ; Nonlinear Optical Materials Studies
Authors: Xiya Du | Lei Sun
Source: ACS Materials Letters (article, 2026-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Photoluminescent Rare-Earth Qubits Embedded in a Metal–Organic Framework as Candidates for Optical Quantum Memories Optical quantum memories enable long-distance quantum information distribution, which is critical for establishing the global quantum Internet. Rare-earth qubits are promising candidates due to their spin-optical interfaces with excellent spin coherence and optical properties. When doped into inorganic solids, they display relatively long excited-state lifetimes and, in turn, low storage efficiencies, which are difficult to optimize via material design. Metal–organic frameworks (MOFs) allow fine-tuning of spin coherence and excited-state lifetimes through rational design of coordination environments, thereby offering alternative platforms to host rare-earth qubits. By incorporating Nd3+ and Yb3+ into an oxalate-based MOF, we develop frameworks that exhibit spin decoherence time exceeding 5 μs at 3.4 K, near-infrared and/or telecommunication-band photoluminescence, and excited-state lifetimes up to 150 μs. These materials hold promise with long storage times and high storage efficiencies. Spin dynamics analysis reveals design principles to further improve coherence, promoting the development of rare-earth MOFs for quantum information science. Quantum decoherence ; Coherence (philosophical gambling strategy) ; Qubit ; Quantum sensor ; Quantum information ; Quantum ; Coherence time ; Quantum computer Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes
Authors: Marek Kolmer | Salma Khatun | Shen Chen | Joseph Hall | Michael Fralaide | Umamahesh Thupakula | M. Hupalo | Yong Kwon Han | Zhe Fei | Michael C. Tringides
Source: SSRN Electronic Journal (preprint, 2026-01-01)
Field: Materials Science — Materials Chemistry

Kinetically Stabilized Rare-earth Metal Intercalated In-Between Epitaxial Graphene Layers Intercalation (chemistry) ; Scanning tunneling microscope ; Density functional theory ; Epitaxy ; Bilayer graphene ; Bilayer ; Graphene ; Metastability Graphene research and applications ; 2D Materials and Applications ; Advanced Physical and Chemical Molecular Interactions
Authors: Xinyi Liu | Yiming Li | Weidong Yang | Jiayi Song | Li Ma | Ben Fei
Source: Expert Systems with Applications (article, 2026-01-29)
Field: Materials Science — Materials Chemistry

ChemAU: A collaborative framework for chemical reasoning via adaptive uncertainty estimation • We propose a dynamic step-wise uncertainty estimation method for chemical problems. • We propose a collaborative framework for chemical problem solving. • Experiments across LLMs and datasets show ChemAU improves chemistry reasoning. Large language models (LLMs) have demonstrated remarkable reasoning capabilities and natural language understanding, leading to the widespread adoption across diverse applications. However, their effectiveness diminishes considerably when applied to chemistry-related problems, which involve specific terminology, chemical notation systems, and complex nomenclature conventions. These unique characteristics pose challenges for LLMs, which are primarily trained on general corpora with limited chemistry-specific data, resulting in inadequate chemical knowledge and hallucinations during reasoning. Existing methods remain insufficient to fully address these limitations. To bridge this gap, we propose ChemAU , a collaborative framework that integrates general and specialized LLMs for chemical reasoning. Our framework introduces a novel dynamic step-wise uncertainty estimation method tailored for the chemistry domain. This method precisely identifies chemical knowledge deficiencies in general LLM reasoning, after which the framework facilitates targeted knowledge supplementation via the chemistry-specific LLM. Experimental evaluations with widely-used LLMs across multiple chemical datasets demonstrate that ChemAU significantly enhances both reasoning accuracy and uncertainty estimation. Code is available at https://github.com/xinyi23/ChemAU . Notation ; Estimation ; Bridge (graph theory) ; Code (set theory) ; Natural language Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemistry and Chemical Engineering
Authors: Xiong Yang | Y. Liu | Rong Peng | Hongtao Zhang | Y. Y. Ji | Junwei Zhang | Hui Chen
Source: ACS Applied Materials & Interfaces (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Discovery of Half-Heusler Alloys with Intrinsically Low Lattice Thermal Conductivity via the Equivalent Valence Electron Principle Owing to the inherently high thermal conductivities of ternary half-Heusler (HH) thermoelectric materials, which limits substantial increase in their thermoelectric figure-of-merit (ZT), there is a pressing need to explore other systems of HH materials with intrinsic low lattice thermal conductivity. In this study, we propose the concept of equivalent valence electron principle to design quinary HH materials, the high-quality quinary Zr<sub>2</sub>CoNiSnSb and Nb<sub>2</sub>FeCoSnSb HH alloys were fabricated, that show a lower lattice thermal conductivity and higher ZT value compared with those of traditional undoped ternary materials. X-ray diffraction and aberration-corrected scanning transmission electron microscopy analyses indicated that these quinary HH alloys exhibit a typical F4̅3m space group and have good crystallinity. Band calculations further revealed that these quinary HH materials have a relatively moderate band gap and potential to be excellent thermoelectric materials. Specifically, a peak ZT value of 0.58 was obtained at 1123 K for Zr<sub>2</sub>CoNiSn<sub>0.8</sub>Sb<sub>1.2</sub> by fine-tuning the matrix composition. The equivalent valence electron principle proposed in this paper can not only provide guidance for broadening high-performance HH systems, but also provide ideas for the design of high-entropy alloys and high-throughput screens. Quinary ; Ternary operation ; Thermoelectric effect ; Thermal conductivity ; Band gap ; Valence electron ; Electrical resistivity and conductivity ; Thermoelectric materials ; Valence (chemistry) Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties ; Topological Materials and Phenomena
Authors: P. Amaladass | Alphonse Lazar | Kuppusamy Thangaraju | V. Dhayalan
Source: European Journal of Organic Chemistry (article, 2026-02-15)
Field: Chemistry — Organic Chemistry

Synthesis and Applications of Functionalized Dibenzothiophene S,S‐Dioxides in Optoelectronics and Bioimaging Functionalized dibenzothiophene‐S,S‐dioxides (DBTO) have emerged as a versatile class of heteroaromatic scaffolds with remarkable optoelectronic and photophysical properties. Their rigid π ‐conjugated framework, combined with the strong electron‐withdrawing nature of the sulfone group, facilitates precise tuning of frontier molecular orbitals, enhancing charge transport and luminescence. This review presents a comprehensive exploration of synthetic strategies aimed at diversifying the structural and electronic landscape of functionalized DBT‐SO 2 derivatives. Key methodologies include regioselective bromination, directed lithiation, Suzuki–Miyaura and Stille cross‐coupling reactions, as well as oxidative and reductive modifications to introduce electron‐donating (or) electron‐withdrawing substituents. By fine‐tuning the substitution pattern and conjugation length, a diverse set of DBTO based molecules was synthesized with tailored optical bandgaps and charge transport properties. The resulting compounds exhibit tunable absorption and emission properties, high photostability, and strong fluorescence quantum yields, making them promising candidates for multifunctional applications. Detailed spectroscopic, electrochemical, and thermal characterizations reveal structure–property relationships critical for optimizing performance in organic light‐emitting diodes (OLEDs), organic field‐effect transistors (OFETs), and fluorescence‐based bioimaging platforms. Furthermore, select derivatives demonstrate excellent photostability and biocompatibility, enabling their use as fluorescent probes for cellular imaging. Their strong absorption in the UV–visible region, combined with deep‐blue to green emission and low cytotoxicity, underscores their promise in biomedical applications. Overall, this work provides a systematic framework for the molecular design and functional optimization of DBT‐SO 2 ‐based materials. The results emphasize how structural engineering can be leveraged to unlock multifunctional performance, bridging the fields of organic electronics and bioimaging. These findings open new avenues for the development of high performance, tunable organic materials based on the DBTO scaffold. Molecular engineering ; Rational design ; Dibenzothiophene ; Organic electronics ; Fluorescence ; Absorption (acoustics) ; Regioselectivity ; OLED ; Molecule Sulfur-Based Synthesis Techniques ; Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions
Authors: Tahani Albogami | Lucien Roach | Sarah Alshehri | James McLaughlan | Zabeada Aslam | Zhan Yuin Ong | Stephen D. Evans | Kevin Critchley
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Photothermal reshaping and cavity formation in silica-coated gold nanorods using nanosecond pulsed lasers The aspect ratio of Au nanorods can be precisely engineered using near-infrared nanosecond-pulsed laser irradiation, which enables ultrafast, confined energy deposition inaccessible under continuous-wave irradiation. In this study, we demonstrate a novel method for reshaping Au nanorods encapsulated within thin (<10 nm) silica shells. By leveraging the silica shell as a rigid nanocrucible, nanosecond laser irradiation induces rapid, end-selective shortening of the Au nanorod core, creating terminal cavities of a controllable size. Transmission electron microscopy confirms that while hexadecyltrimethylammonium bromide-coated Au nanorods convert into spherical and ϕ-shaped nanoparticles, the silica shell constrains the laser induced reshaping process, preserving the rod-like morphology while systematically reducing the aspect ratio. Consequently, the distinct longitudinal and transverse plasmon resonances are retained post-irradiation. The reshaping can be precisely controlled by adjusting laser fluence, resulting in a fine-tuned aspect ratio and a significantly narrowed longitudinal resonance, an outcome typically associated with femtosecond laser systems. 4D Scanning transmission electron microscopy reveals that the Au nanorods transform from single crystal to polycrystalline structures upon irradiation, providing direct evidence that nanosecond pulsed irradiation induces complete Au core melting and rapid recrystallization within the shell - with multiple nucleation sites. Despite the polycrystalline structure the resonance peak was narrower than that of the starting nanorod. This method for fabricating Au nanorods with integrated cavities within the offers significant potential for applications in triggered drug delivery, biosensing, and photoacoustic imaging. Nanorod ; Photothermal therapy ; Nanosecond ; Laser ; Deposition (geology) ; Pulsed laser deposition Gold and Silver Nanoparticles Synthesis and Applications ; Nonlinear Optical Materials Studies ; Laser-Ablation Synthesis of Nanoparticles
Authors: Huixuan Sun | Yuandong Guo | Lihong Fan | Wei Zhang | Haihu Yu | Shaolan Sun
Source: Materials Science in Semiconductor Processing (article, 2026-03-29)
Field: Materials Science — Materials Chemistry

Acid-modulated synthesis of UiO-66-NH2 and its heterostructure with MXene for synergistic photocatalytic tetracycline degradation and antibacterial activity Photocatalysis ; Heterojunction ; Photothermal therapy ; Degradation (telecommunications) ; Tetracycline ; Antibacterial activity ; Schottky diode ; Schottky barrier MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Solar-Powered Water Purification Methods
Authors: Amal Al-Amri | Waad S. Alharbi
Source: Sensors and Materials (article, 2026-04-01)
Field: Materials Science — Polymers and Plastics

Characterization of Optical Properties in Vanadium Dioxide Thin Films through Semiconductor-to-metal Transition Vanadium dioxide (VO 2 ) is a phase-change material between the monoclinic (M) and rutile (R) phases of the lattice with an insulator-to-metal transition (IMT) at 68 C.This transition offers massive modifications in its optical properties, such as the refractive index, extinction coefficient, reflectance, and transmittance.These features make VO 2 highly attractive to the smart window technology, as it enables the utilization of solar heat and transparency under dynamic control to maximize energy savings.In this study, VO 2 thin films were modeled to investigate the phase-controlled optical characteristics of such materials in terms of the refractive index (n), the extinction coefficient (k), and the transmittance.The coefficients were determined using the dielectric function to assess the light behavior in each phase.The transmittance was also considered to depend on the film thickness.The results showed that the metallic phase has a higher reflectance and lower transmittance than the semiconducting phase.It was observed that there was a minor increase in transmittance with increasing thickness, and hence, film geometry can be applied in fine-tuning the optical performance.Such findings can be used to design the VO 2 -based devices to optimize them, particularly with regard to smart windows, among other photonic uses. Vanadium dioxide ; Characterization (materials science) ; Thin film ; Vanadium ; Transition metal Transition Metal Oxide Nanomaterials ; Chemical and Physical Properties of Materials ; Copper-based nanomaterials and applications
Authors: Xilong Zhou | Chenyang Niu | Xiulian Fan | Chang Li | Zian Li | Lin Mei | Zheng Peng | Yu Zhou
Source: ACS Applied Materials & Interfaces (article, 2026-04-03)
Field: Materials Science — Materials Chemistry

Unraveling the Orientation-Dependent Electrical Anisotropy of Chemical Vapor Deposited Layered CoTe <sub>2</sub> Nanostructures Anisotropic intralayer covalent bonds and interlayer van der Waals gaps of layered materials enable preferred epitaxial horizontal growth rather than vertically aligned and other orientational growth, thus hindering the systematic investigations of electrical properties for thermodynamically unstable crystallographic planes. Here, we achieve three different types of exposed crystallographic planes for layered CoTe<sub>2</sub> nanostructures, by the fine-tuning of the elementary steps including nucleation and kinetic epitaxial growth processes, which could dramatically change traditional horizontal growth behaviors to obtain thermodynamically unstable crystallographic planes such as (11̅0) nanoflakes and (0<b>10</b>2̅7̅) nanoribbons. The thermodynamic and kinetic modulation of various layered CoTe<sub>2</sub> nanostructures could provide an ideal model platform for experimentally studying orientation dependent physical properties for low-dimensional layered materials. Thus, our systematic electrical conductance characterization reveals that both tilted van der Waals gaps in (0<b>10</b>2̅7̅) nanoribbons and vertically aligned van der Waals gaps in (11̅0) nanoflakes reduced electron transport efficiency by 5.1 and 1.4 times compared to that of in-plane transport conditions, which result from weak charge hopping across the van der Waals gap and strong charge drift ability along in-plane chemical bonds. This work overcomes the bottleneck of traditional layer-by-layer horizontal growth of the (001) plane, providing a theoretical and experimental framework for designing anisotropic electronic devices based on thermodynamically unstable crystallographic planes. van der Waals force ; Anisotropy ; Nucleation ; Nanostructure ; Epitaxy ; Chemical bond 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; Topological Materials and Phenomena
Authors: Libin Chen | Zhen Lu | Linxi Hou | Dong Zhang
Source: Journal of the American Chemical Society (article, 2026-02-11)
Field: Materials Science — Materials Chemistry

Chemist-Guided Human–AI Workflow for Covalent Organic Framework Synthesis The synthesis of covalent organic frameworks (COFs) is still largely driven by chemists' literature-informed intuition and iterative trial-and-error, which can be difficult to scale and reproduce. Here we present a chemist-guided human-AI workflow that digitizes this reasoning loop─search, hypothesis formation, and iteration─by coupling a structured literature knowledge base with retrieval-augmented large language models and experiment-aware updates. We first construct a COF synthesis knowledge base containing 2709 protocols extracted from over 800 publications. Given an unseen linker combination, the workflow retrieves a Top-K neighborhood and assembles evidence through stratified sampling and context permutation, generating a range-type synthesis prior over solvent system, catalyst, temperature, time, and stoichiometry. A diagnosis module then interprets macroscopic observations together with powder X-ray diffraction (PXRD) files using a failure taxonomy and proposes targeted updates and next-round experiments. In leave-one-out benchmarks on 60 held-out COFs, the best context-assembly and self-consensus settings improve solvent-catalyst hit rates from baseline levels to up to 0.83, supporting robust transfer beyond individual case studies. We demonstrate the workflow by synthesizing two fluorinated COFs, TAPPy-4F and TAPPy-8F, both exhibiting crystallinity and permanent porosity. By simulating the chemist's reasoning loop, this human-AI system integrates expert knowledge with model-driven exploration, offering a generalizable and scalable paradigm for the rational design of complex reticular materials. Workflow ; Scalability ; Knowledge base ; Metal-organic framework ; Context (archaeology) ; Iterative and incremental development ; Interpretability Covalent Organic Framework Applications ; Machine Learning in Materials Science ; Carbon dioxide utilization in catalysis
Authors: Chuang Li | Jincai Hou | Fu‐Chun Zhang | Songbo Zhang | Lun‐Hui Hu
Source: Physical Review Letters (article, 2026-02-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin-Polarized Josephson Supercurrent in Nodeless Altermagnets Long-range propagation of equal-spin triplet Cooper pairs typically occurs in ferromagnet-s-wave superconductor junctions, where net magnetization plays a crucial role. Here, we propose a fundamentally different scenario in which Josephson supercurrents mediated exclusively by spin-triplet pairings emerge in systems with zero net magnetization. We identify collinear altermagnets, particularly a subclass termed nodeless altermagnets, as ideal platforms to realize this phenomenon. These materials host spin-split Fermi surfaces that do not intersect altermagnetic nodal lines and support maximal spin-valley polarization, yielding fully spin-polarized electronic states at each valley. Consequently, Josephson junctions based on nodeless altermagnets sustain supercurrents solely through spin-polarized triplet pairing correlations, simultaneously contributed by spin-up Cooper pairs from one valley and spin-down Cooper pairs from the other. Furthermore, controlling the relative local inversion-symmetry breaking at the two interfaces enables a robust 0-π transition without fine tuning, while adjusting the junction orientation allows a crossover between pure triplet and mixed singlet-triplet states. Our Letter thus establishes nodeless altermagnets as a unique platform for altermagnetic superconductors with magnetization-free spin-polarized supercurrents. Josephson effect ; Pairing ; Supercurrent ; Cooper pair ; Superconductivity ; Pi Josephson junction ; Crossover Iron-based superconductors research ; Advanced Condensed Matter Physics ; Physics of Superconductivity and Magnetism
Authors: Luca Bursi | Alessandra Catellani | Piero Mazzolini | Cristina Mancarella | Andrea Li Bassi | A. Baraldi | Arrigo Calzolari
Source: SSRN Electronic Journal (preprint, 2026-01-01)
Field: Materials Science — Materials Chemistry

Defect Complexes and Charge Compensation in Tadoped Anatase TiO2 Transparent Conductor Dopant ; Anatase ; Transmittance ; Doping ; Charge (physics) ; Compensation (psychology) ; Crystallographic defect ; Oxygen ; Charge carrier ZnO doping and properties ; TiO2 Photocatalysis and Solar Cells ; Dielectric properties of ceramics