jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yu Li | Weilin Li | Li-Ping Zhang | Lei Xu | Yuan Jiang | Shao-Min Wang | Xingxing Li | Qing-Yuan Yang | Qingqing Guan | Michael J. Zaworotko
Source: Journal of the American Chemical Society (article, 2026-03-16)
Field: Chemistry — Inorganic Chemistry

Stimulus-Induced Microflexible Nanopores in Zinc-Based Coordination Network Enable Four Distinct Adsorption Mechanisms for Efficient Light Hydrocarbon Separations Understanding adsorption mechanisms is fundamental to advancing gas separation science and technology. Nevertheless, sorbents that undergo stimulus-induced fine-tuning of their structures to enable multiple adsorption mechanisms are rarely reported. Here, we report that CALF-20, a zinc-based coordination network, exhibits temperature and guest-induced microflexibility to exhibit four distinct and tunable adsorption mechanisms for nine light hydrocarbon gases: (i) thermodynamic selectivity (ethane/ethylene separation); (ii) kinetic-limited adsorption (propane, <i>n</i>-butane, and n-butene); (iii) molecular sieving (iso-butane/iso-butene); (iv) gate-opening flexibility (butadiene capture in the presence of <i>n</i>-alkane impurities). In effect, temperature-dependent structural flexibility enables modulation of guest diffusion kinetics and adsorption thermodynamics. CALF-20 thereby achieves propylene purification from propane and butadiene purification with exceptional selectivity. Structural and computational insights into the mechanisms governing the selective separation of light hydrocarbons using CALF-20 reveal the potential of targeted flexible nanoporous materials with dynamically tunable pore environments, paving the way for next-generation separation technologies in the petrochemical and energy sectors. Nanopore ; Adsorption ; Hydrocarbon ; Metal-organic framework ; Mechanism (biology) Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Mesoporous Materials and Catalysis
Authors: Arturo Blanco-Gómez | Liliana Barravecchia | Erica Scarel | DE Zorzi Rita | Laura Colomina-Alfaro | Antonella Bandiera | Slavko Kralj | Alejandro Vila | Davide Porrelli | Carlos Peinador | Marcos D. García | Silvia Marchesan
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Biomaterials

Dual pH-responsive pseudopeptide: hydrogelation and self-assembly into single- and multi-walled nanotubes This work reports the heterochiral tripeptide L-Phe-D-Phe-L-Phe, N-capped with vermellogen, as an ionizable pseudopeptide hydrogelator, and how the pH-responsiveness is transferred from the molecular to the nanoscale, and all the way up to the macroscale through self-assembly. In particular, the protonation of the vermellogen moiety is responsible for hydrogelation, while that of the peptide fine-tunes the matrix nanostructure and viscoelastic properties. Electron microscopy reveals the correlation of varying viscoelastic properties with the nanostructure of the hydrogel matrices. Self-assembly of the pseudopeptide undergoes a peculiar evolution from nanofibers to nanotubes. This process depends on the degree of C-terminal deprotonation, notably with the gradual increase in the internal diameter of the resulting nanotubes as the deprotonation progresses to completion. State-of-the-art characterization techniques confirm that the nanostructured gels are predominantly comprised of parallel β-sheets as primary self-assembling motifs, arranging vermellogen units in a clockwise helical pattern, which minimizes electrostatic repulsions. The evolution from nanofibers to nanotubes appears to be driven by a long-range hydrogen bonding interaction, involving the hydrazone group and the deprotonated C-terminus of adjacent β-sheets. The potential biomedical application of the gels is demonstrated through the controlled release of a model anticancer drug, and <i>in vitro</i> cytocompatibility assays. Nanostructure ; Tripeptide ; Nanofiber ; Moiety ; Protonation ; Hydrogen bond ; Viscoelasticity ; Deprotonation Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Diatoms and Algae Research
Authors: Javad Ahammed | M. Roshna | P. E. Shameera | P. Bashpa | S. Ashokan | P. S. Vijayanand | K. Bijudas
Source: Journal of the Iranian Chemical Society (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Aniline-diphenylamine copolymers doped with hydrochloric acid: synthesis, characterization, conductivity and sensing applications Ammonium persulfate ; Copolymer ; Polyaniline ; Polymerization ; Thermogravimetric analysis ; Fourier transform infrared spectroscopy ; Aniline ; Conductivity ; Scanning electron microscope Conducting polymers and applications ; Polymer Nanocomposite Synthesis and Irradiation ; Covalent Organic Framework Applications
Authors: Zhuxiao Li | Zhiru Zhang | Jianxiang Xin | Yuxiang Bu | Xinyu Song
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Cross-plane magnetic coupling in carbon-based diradicals with one-electron σ-bond regulated by conjugative substituent engineering The direct evidence of carbon-carbon one-electron σ-bonds marks a significant breakthrough in carbon-based materials; however, the spin coupling properties between such bonds and other spin sources in coexisting structures remain unexplored. In this work, we propose a molecular engineering strategy to modify the hexaphenylethane derivatives that contain both a carbon-carbon one-electron σ-bond (σ<sub>C·C</sub>) and an additional spin source (a radical group). By introducing substituents with conjugative effects, we induce cross-plane spin polarization, thereby modulating the spin-spin coupling between the two spin sources. These substituents regulate the distribution of the unpaired electrons within the π-system <i>via</i> a push-pull effect, enabling fine-tuning of the magnetic coupling interaction between the σ<sub>C·C</sub> and an additional radical group. Results indicate that the unsubstituted structure exhibits weak ferromagnetic (FM) coupling (<i>J</i> = 75.46 cm<sup>-1</sup>). Notably, the introduction of substituents not only significantly alters the magnitude of magnetic coupling but also modifies the magnetic nature, with the magnetic coupling constant <i>J</i> spanning a wide range from -720.74 cm<sup>-1</sup> to 416.28 cm<sup>-1</sup>. Molecular orbital analyses reveal that substituents influence the singly occupied molecular orbitals (SOMOs) through extended conjugation, modifying both the energy gap and spatial overlap of the two SOMOs, and thus tailoring the magnetic behavior. These findings demonstrate an effective strategy for indirect magnetic regulation in the non-planar carbon-based spintronic materials. Spintronics ; Coupling (piping) ; Inductive coupling ; Atomic orbital ; Unpaired electron ; Spin (aerodynamics) ; Ferromagnetism ; Substituent ; Molecular orbital Synthesis and Properties of Aromatic Compounds ; Magnetism in coordination complexes ; Organoboron and organosilicon chemistry
Authors: Wanyi Xie | Yajun Yu | Yaping Peng | Yuchen Tang | Zachary J. Smith | Tingjuan Gao
Source: Analytical Chemistry (article, 2026-01-17)
Field: Materials Science — Materials Chemistry

Azo-Enhanced Raman Rotors: Bridging Raman Scattering and Fluorescence for Hyperspectral Imaging of Live-Cell Microviscosity Dynamics Azobenzene derivatives are well-known molecular photoswitches that undergo tunable changes in the geometry, dipole moment, and electronic structure upon light irradiation. While their tunable absorption and fluorescence have inspired diverse applications in sensing various physical and chemical environments, recent advances have shown that azobenzene conjugates also serve as powerful Raman reporters through azo-enhanced Raman scattering. Although Raman scattering, a narrow-band vibrational signature, and fluorescence, a broadband electronic emission, are both valuable photophysical processes, their distinct energy-level transitions pose challenges for simultaneously interpreting both signals in a single measurement, especially for measuring heterogeneous biological systems. In this study, we fine-tuned a class of azo-enhanced Raman rotors for hyperspectral imaging and leveraged their fluorescence-versus-Raman intensity ratio to report microviscosity in live cells. This approach provides self-calibrated readouts, enabling accurate visualization of microviscosity changes within organelles, such as mitochondria, lysosomes, and the endoplasmic reticulum. Our findings demonstrate an effective strategy to bridge the spectral gap between Raman scattering and fluorescence, offering a robust method for probing physicochemical heterogeneity in biological systems. The ability to simultaneously harness both photophysical processes in a single molecular platform opens new avenues for advanced hyperspectral bioimaging, cellular diagnostics, and mechanistic studies of heterogeneous nonbiological interfaces. Microviscosity ; Raman spectroscopy ; Raman scattering ; Hyperspectral imaging ; Fluorescence ; Bridging (networking) ; Azobenzene ; Fluorescence-lifetime imaging microscopy ; Coherent anti-Stokes Raman spectroscopy Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Mitsuhiko Morisue | Masashi Yamaguchi | Takahito Shibahara | Hiroaki Harada | Munetaka Iwamura | Koichi Nozaki | Hiroyasu Masunaga | Sono Sasaki | Yukiyasu Kashiwagi
Source: ACS Applied Materials & Interfaces (article, 2026-03-12)
Field: Materials Science — Materials Chemistry

Branched Alkyl Chain-Guided Modulation of BODIPY Packing Polymorphism for Engineering Thin-Film J-Aggregates Systematic modulation of the volume fractions between the boron dipyrrin (BODIPY) unit and the tethered 3,4,5-tri(alkoxy)phenyl group was explored to establish a rational crystal-engineering strategy toward thin-film J-aggregate formation. We propose that the branched alkyl chains play two distinct roles: (i) inducing steric hindrance that enforces a large offset in the cofacial arrangement of chromophore units and (ii) imparting substantial conformational entropy that increases nucleation probability and relieves packing strain, thus promoting the tessellation of BODIPYs within crystalline thin films. In this proof-of-concept study, 3,4,5-tri(isopentyloxy)phenyl and 3,4,5-tris((<i>S</i>)-dihydrocitronellyloxy)phenyl groups were introduced as the branched alkyl chains to the BODIPY skeleton. The BODIPY core was further fine-tuned by introducing iodine and nitrile substituents. Eventually, the formation of a J-aggregate exhibiting exceptionally sharp absorption and fluorescence bands was achieved in a spin-coated film. BODIPY ; Alkyl ; Chromophore ; Steric effects ; Fluorescence ; Polymorphism (computer science) ; Side chain ; Steric factor ; Nitrile Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry ; Organic Electronics and Photovoltaics
Authors: Teddy Koker | Abhijeet Gangan | Mit Kotak | Jaime Marian | Tess Smidt
Source: Open MIND (preprint, 2026-01-12)
Field: Materials Science — Materials Chemistry

PFT: Phonon Fine-tuning for Machine Learned Interatomic Potentials Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in curvature, degrading the prediction of vibrational properties. We introduce phonon fine-tuning (PFT), which directly supervises second-order force constants of materials by matching MLIP energy Hessians to DFT-computed force constants from finite displacement phonon calculations. To scale to large supercells, PFT stochastically samples Hessian columns and computes the loss with a single Hessian-vector product. We also use a simple co-training scheme to incorporate upstream data to mitigate catastrophic forgetting. On the MDR Phonon benchmark, PFT improves Nequix MP by 55% on average across phonon thermodynamic properties and achieves state-of-the-art accuracy among models trained on Materials Project trajectories. PFT also generalizes to improve properties beyond second-derivatives, improving thermal conductivity predictions that rely on third-order derivatives of the potential energy. Phonon ; Hessian matrix ; Thermal conductivity ; Force constant ; Displacement (psychology) ; Energy (signal processing) ; Matching (statistics) ; Interatomic potential ; Thermal Machine Learning in Materials Science ; Thermal properties of materials ; Advanced Thermoelectric Materials and Devices
Authors: Amir Rashid Tarray | Mushtaq Ahmad | Showkat Rashid | Bilal A. Bhat
Source: The Journal of Organic Chemistry (article, 2026-02-17)
Field: Chemistry — Organic Chemistry

Micelle-Assisted Annulation of β-Naphthols with Ynals: In Water Synthesis of Biaryl Naphtho[ <i>b</i> ]furans A 1,4-diazabicyclo[2.2.2]octane (DABCO)-mediated synthesis of biarylnaphthofurans has been accomplished in micellar medium by reacting β-naphthols with ynals. Operationally, the transformation occurs in water involving the one-pot condensation/1,4-addition/5-exo-dig cyclization and 1,3-H-shift reactions in a cascade manner. The successful implementation of the reaction on a gram scale, along with the efficient recycling of the micellar medium over five consecutive cycles without a significant loss of activity, underscores the practical utility of the methodology. Transmission electron microscopy (TEM) studies demonstrated that the morphological evolution strongly supports the concept of dynamic micellar catalysis, wherein the structural adaptability of micelles enhances the efficiency of organic transformations in micellar media. In model biaryl naphthofurans, the lone sp<sup>3</sup> center was functionalized to extend conjugation within the ring system, thereby fine-tuning their potential photophysical properties. Annulation ; Micelle ; Ring (chemistry) ; Cascade ; Organic synthesis ; Cascade reaction ; Lone pair ; Decomposition Catalytic Alkyne Reactions ; Catalytic Cross-Coupling Reactions ; Axial and Atropisomeric Chirality Synthesis
Authors: Wei Liu | Duanhui Si | Jingjun Li | Xue Yang | Shuiying Gao | Rong Cao
Source: Angewandte Chemie (article, 2026-01-19)
Field: Materials Science — Materials Chemistry

Charge‐Regulated Pyridinic Nitrogen in Covalent Organic Frameworks for Metal‐Free Heterogeneous Photocatalytic C─H Arylation of Pyrroles Abstract Conventional catalytic systems for the C─H arylation of pyrrole predominantly rely on noble metals or organic dyes, which suffer from inherent limitations such as low sustainability, challenging recyclability, and high cost. To address these challenges, this study develops a metal‐free photocatalytic strategy employing a designed covalent organic framework, N‐TFPPy‐BD‐COF, as an efficient heterogeneous catalyst with a precisely tailored electronic structure. Site‐specific nitrogen doping within the pyrene‐based scaffold enables fine‐tuning of the electronic landscape. Spectroscopic characterization and theoretical computations reveal that nitrogen doping facilitates spatial separation of photogenerated electron–hole pairs, suppresses recombination, thereby improves visible‐light absorption, prolongs charge‐carrier lifetimes, and enhances charge‐separation efficiency. Under visible‐light irradiation, the catalyst delivers outstanding performance in the arylation of pyrroles, affording a yield of 79% with 98% selectivity, surpassing those achieved by noble metal and organic dye‐based systems. Furthermore, N‐TFPPy‐BD‐COF exhibits remarkable stability as a heterogeneous catalyst, maintaining its structural integrity over ten consecutive catalytic cycles. This work not only presents a sustainable and efficient pathway for C─H arylation but also establishes a general strategy for the rational design of COF‐based photocatalysts through electronic structure engineering. Catalysis ; Photocatalysis ; Covalent bond ; Noble metal ; Pyrrole ; Rational design ; Electronic structure ; Yield (engineering) Covalent Organic Framework Applications ; Radical Photochemical Reactions ; Advanced Photocatalysis Techniques
Authors: Koushik Rameshbabu | Jing Luo | Ali Shargh | Khalid El-Awady | Jaafar El-Awady
Source: arXiv (Cornell University) (preprint, 2026-04-08)
Field: Materials Science — Materials Chemistry

From Papers to Property Tables: A Priority-Based LLM Workflow for Materials Data Extraction Scientific data are widely dispersed across research articles and are often reported inconsistently across text, tables, and figures, making manual data extraction and aggregation slow and error-prone. We present a prompt-driven, hierarchical workflow that uses a large language model (LLM) to automatically extract and reconstruct structured, shot-level shock-physics experimental records by integrating information distributed across text, tables, figures, and physics-based derivations from full-text published research articles, using alloy spall strength as a representative case study. The pipeline targeted 37 experimentally relevant fields per shot and applied a three-level priority strategy: (T1) direct extraction from text/tables, (T2) physics-based derivation using verified governing relations, and (T3) digitization from figures when necessary. Extracted values were normalized to canonical units, tagged by priority for traceability, and validated with physics-based consistency and plausibility checks. Evaluated on a benchmark of 30 published research articles comprising 11,967 evaluated data points, the workflow achieved high overall accuracy, with priority-wise accuracies of 94.93% (T1), 92.04% (T2), and 83.49% (T3), and an overall weighted accuracy of 94.69%. Cross-model testing further indicated strong agreement for text/table and equation-derived fields, with lower agreement for figure-based extraction. Implementation through an API interface demonstrated the scalability of the approach, achieving consistent extraction performance and, in a subset of test cases, matching or exceeding chat-based accuracy. This workflow demonstrates a practical approach for converting unstructured technical literature into traceable, analysis-ready datasets without task-specific fine-tuning, enabling scalable database construction in materials science. Workflow ; Scalability ; Consistency (knowledge bases) ; Benchmark (surveying) ; Pipeline (software) ; Data extraction ; Matching (statistics) ; Information extraction ; Property (philosophy) Machine Learning in Materials Science ; Data Quality and Management ; Biomedical Text Mining and Ontologies
Authors: Juan José Castro | Gustavo A. Orozco
Source: Journal of Molecular Liquids (article, 2026-03-25)
Field: Materials Science — Polymers and Plastics

Density, viscosity and self-diffusion coefficient of ethylene glycol oligomers conforming to PEG200 with AUA4 force field Polyethylene glycol 200 (PEG200) has emerged as a promising “green solvent” for a wide range of industrial applications, from carbon capture to pharmaceutical formulations. Despite its importance, accurately predicting its transport properties using molecular simulation has remained a persistent challenge. In this work, we present a comprehensive molecular dynamics study of the six principal ethylene glycol oligomers (diethylene through heptaethylene glycol) that comprise PEG200, employing the AUA4 force field. The unmodified AUA4 parameters yield excellent agreement with experimental density data across the full temperature range investigated, with deviations below 2 %. However, it initially fails to capture the complex viscous behavior of these systems. To address this limitation, we performed a targeted fine-tuning of the torsional energy barriers associated with the dihedral angle. This targeted re-parameterization ensures both structural accuracy and dynamic reliability, providing a highly effective computational tool for the design and study of PEG-based solvents. The optimized model shows excellent agreement with experimental viscosity data and provides reliable estimates of self-diffusion coefficients, with absolute average deviations below 5 % for viscosity and 11 % for diffusion across all six oligomers and temperatures studied. For self-diffusion coefficient estimation, the Yeh–Hummer correction was found to outperform conventional system-size extrapolation methods, particularly for the heavier oligomers. Further insight into molecular organization was obtained through radial and spatial distribution function analyses, enabling the identification and characterization of hydrogen bonding within the oligomeric systems. Importantly, these molecular-level improvements translate to the macroscopic scale, allowing for accurate simulation of the multicomponent PEG200 mixture. While standard force fields such as OPLS and GAFF adequately reproduce static properties like density, they exhibit severe limitations in predicting transport phenomena, often deviating by orders of magnitude for longer oligomer chains. The systematically lower average absolute deviations and robust validation across a broad temperature range indicate that AUA4 offers significantly improved predictive capability for PEG-based solvents. • AUA4 accurately predicts EG oligomers’ thermodynamic and transport properties. • Oligomer-specific dihedral modification significantly improved viscosity prediction. • Self-diffusion coefficient estimation depend on system-size effects. • Fine-tuning pure components enabled adequate PEG200 mixture viscosity estimates. Viscosity ; Ethylene glycol ; Field (mathematics) ; Intrinsic viscosity ; Force field (fiction) ; Oligomer ; Ethylene Conducting polymers and applications ; Hydrogels: synthesis, properties, applications ; Polymer crystallization and properties
Authors: Qizheng Dong | Zhen Wang | Jialong He | Ling He | Guang Chen
Source: Optical Materials (article, 2026-03-24)
Field: Materials Science — Materials Chemistry

A Facile La-doping strategy for expanding LDH interlayers to achieve highly luminescent perovskite quantum dots Quantum dot ; Perovskite (structure) ; Photoluminescence ; Luminescence ; Light-emitting diode ; Quantum yield ; Diode Layered Double Hydroxides Synthesis and Applications ; Perovskite Materials and Applications ; Luminescence Properties of Advanced Materials