jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Martin Rihtaršič | Byeongseok Kweon | Piotr T. Błyszczyk | Alessandro Ruffoni | Enrique M. Arpa | Daniele Leonori
Source: Nature Catalysis (article, 2025-12-17)
Field: Chemistry — Organic Chemistry

Excited-state configuration controls the ability of nitroarenes to act as energy transfer catalysts Energy transfer (EnT) catalysis enables the selective population of triplet excited states without previous singlet excitation, thus eliminating the need for high-energy irradiation. Traditionally, EnT catalysis has been approached by developing specific photosensitizers with triplet energies (<i>E</i> <sub>T</sub>) that match those of the targeted substrates. Here we introduce an alternative approach to EnT using widely available nitroarenes as photocatalysts. Our findings reveal that their catalytic efficiency is governed by the localization of their excited state rather than <i>E</i> <sub>T</sub>. Specifically, <sup>3</sup> <i>π</i>,<i>π</i>* nitroarenes, where the excitation is centred on the aromatic core rather than the nitro group, exhibit superior catalytic performance compared with their <sup>3</sup> <i>n</i>,<i>π</i>* counterparts. We have demonstrated the utility of this concept for nitroarene photocatalysis in contra-thermodynamic <i>E</i>-to-<i>Z</i> alkene isomerization and [2 + 2] cycloadditions. Additionally, we use the energetic descriptor Δ<i>E</i> <sub>TT</sub> as easy tool to distinguish the preferential population of <sup>3</sup> <i>n</i>,<i>π</i>* versus <sup>3</sup> <i>π</i>,<i>π</i>* triplet states and therefore accelerate the identification of novel photosensitizers. Catalysis ; Alkene ; Isomerization ; Singlet state ; Excited state ; Population ; Singlet fission ; Energy transfer Radical Photochemical Reactions ; Chemical Reactions and Mechanisms ; Photochromic and Fluorescence Chemistry
Authors: Gopabandhu Panigrahi | Habiba Binte Kashem | Gregory Morrison | Hans‐Conrad zur Loye
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of a series of rare-earth-based multi-anion chalcogenide iodides RE<sub>3</sub>Si<sub>2</sub>Se<sub><i>x</i></sub>S<sub>8−<i>x</i></sub>I (RE = La, Ce, Pr, and Nd) using the flux-assisted boron–chalcogen mixture method Single crystals and polycrystalline powders of rare earth mixed chalcogenide iodides La<sub>3</sub>Si<sub>2</sub>Se<sub>1.21</sub>S<sub>6.79</sub>I, Ce<sub>3</sub>Si<sub>2</sub>Se<sub>1.39</sub>S<sub>6.61</sub>I, Pr<sub>3</sub>Si<sub>2</sub>Se<sub>1.22</sub>S<sub>6.78</sub>I, and Nd<sub>3</sub>Si<sub>2</sub>Se<sub>1.18</sub>S<sub>6.82</sub>I were prepared using the reactive flux-assisted boron-chalcogen mixture (BCM) method at 850 °C. All compounds crystallized in the monoclinic crystal system, space group <i>C</i>2/<i>c</i> (space group number 15). The series adopts the La<sub>3</sub>Si<sub>2</sub>O<sub>8</sub>Cl structure type, containing isolated SiQ<sub>4</sub> tetrahedra connected by REQ<sub>8</sub> (RE = La, Ce, Pr and Nd) polyhedra; this arrangement creates tunnels that are filled by I atoms. The partial substitution of S by Se was carried out to modulate the optical properties. Phase pure samples and uniform solid solutions were obtained for all compositions as determined using powder X-ray diffraction patterns. Polycrystalline powders were used for physical property measurements, including magnetic susceptibility and UV-Vis diffuse reflectance. The solid-state UV-Vis data for the polycrystalline La<sub>3</sub>Si<sub>2</sub>Se<sub>1.21</sub>S<sub>6.79</sub>I, Ce<sub>3</sub>Si<sub>2</sub>Se<sub>1.39</sub>S<sub>6.61</sub>I, and Pr<sub>3</sub>Si<sub>2</sub>Se<sub>1.22</sub>S<sub>6.78</sub>I samples revealed band gaps of <i>E</i><sub>g</sub> = 2.5(1), 2.2(1), and 2.3(1) eV, typical of semiconductors. Magnetic measurements indicated that Ce<sub>3</sub>Si<sub>2</sub>Se<sub>1.39</sub>S<sub>6.61</sub>I and Nd<sub>3</sub>Si<sub>2</sub>Se<sub>1.18</sub>S<sub>6.82</sub>I exhibit paramagnetic behavior with slightly negative Weiss constants <i>θ</i> = -25 and -38. The photoluminescence spectrum of Ce<sub>3</sub>Si<sub>2</sub>Se<sub>1.39</sub>S<sub>6.61</sub>I exhibits a broad emission band around ∼493 nm. Chalcogen ; Chalcogenide ; Boron ; Characterization (materials science) ; Flux (metallurgy) ; Materials science ; Rare earth ; Flux method ; Ion ; Crystallite ; Inorganic chemistry ; Crystallography ; Chemistry ; Single crystal ; Metallurgy ; Nanotechnology ; Organic chemistry Crystal Structures and Properties ; Iron-based superconductors research ; Inorganic Chemistry and Materials
Authors: Masashi Mamada | Masaru Horiuchi | Jiping Hao | N. Matsuno | Kojiro Tanaka | Kenkera Rayappa Naveen | Masahiro Hayakawa | Junki Ochi | Susumu Oda | Yasuhiro Kondo | Takuji Hatakeyama
Source: Angewandte Chemie International Edition (article, 2025-06-04)
Field: Chemistry — Organic Chemistry

Late‐Stage C─N Bond Cleavage Enables Diversification of Multiple Resonance Materials Recent advances in materials development for organic light-emitting diodes (OLEDs) have been driven by an emerging design concept known as multiple-resonance (MR), which provides the benefits of high efficiency and color purity required for commercial OLED displays. Borylation reaction constructing MR frameworks is a key step for developing new π-conjugated systems, while this reaction includes the limitation of selectivity, making it challenging to control reactions in elaborate molecular structures. Although a wide variety of MR compounds have been prepared through carefully planned synthetic schemes based on retrosynthetic analysis, these tasks typically require significant effort for each individual target. Herein, we demonstrate a successful late-stage functionalization strategy that enables structural modifications after the borylation reaction, especially in hardly accessible regions in MR structures via carbon-nitrogen bond cleavage. Our new synthetic method also allows access to new products which were never feasible before. The newly developed material, DABNA-dimer, proves the impact of late-stage functionalization on OLED characteristics. The present study serves as a proof-of-concept for a diversity-orientated synthesis in the development of MR materials. Surface modification ; OLED ; Nanotechnology ; Materials science ; Computer science ; Combinatorial chemistry ; Chemistry Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions ; Sulfur-Based Synthesis Techniques
Authors: Mudasir Younis Sofi | Mohd. Shahid Khan | M. Ajmal Khan
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Semiconducting ferromagnetism and thermoelectric performance of Rb<sub>2</sub>GeMI<sub>6</sub> (M = V, Ni, Mn): a computational perspective At 300 K, Rb 2 GeVI 6 , Rb 2 GeMnI 6 , and Rb 2 GeNiI 6 exhibit high thermoelectric figure of merit ( zT ) values of 1.00, 0.99, and 0.97, respectively, underscoring their significant potential for renewable energy applications. Ferromagnetism ; Condensed matter physics ; Materials science ; Thermoelectric effect ; Perspective (graphical) ; Physics ; Thermodynamics ; Computer science ; Artificial intelligence Magnetic and transport properties of perovskites and related materials ; Heusler alloys: electronic and magnetic properties ; 2D Materials and Applications
Authors: F. Le Mardelé | Ivan Mohelský | J. Wyzula | M. Orlita | Philippe Turek | Filippo Troiani | A.K. Boudalis
Source: Nature Communications (article, 2025-01-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Probing spin-electric transitions in a molecular exchange qubit Electric fields represent an ideal means for controlling spins at the nanoscale and, more specifically, for manipulating protected degrees of freedom in multispin systems. Here we perform low-temperature magnetic far-IR spectroscopy on a molecular spin triangle (Fe<sub>3</sub>) and provide initial experimental evidence suggesting spin-electric transitions in polynuclear complexes. The co-presence of electric- and magnetic-dipole transitions, allows us to estimate the spin-electric coupling. Based on spin Hamiltonian simulations of the spectra, we identify the observed transitions and introduce the concept of a generalized exchange qubit. This applies to a wide class of molecular spin triangles, and includes the scalar chirality and the partial spin sum qubits as special cases. Qubit ; Spin (aerodynamics) ; Physics ; Condensed matter physics ; Quantum ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Z.A. Alrowaili | Norah Alomayrah | H.H. Saleh | Chahkrit Sriwunkum | Amani Alalawi | M. S. Al-Buriahi
Source: The European Physical Journal Plus (article, 2025-01-14)
Field: Materials Science — Materials Chemistry

Gamma attenuation and radiation shielding properties of lead silicate glasses containing antimony and alumina oxides Abstract Lead silicate glasses have been widely used in various applications, including radiation shielding, due to their high density and effective atomic number. However, the addition of certain oxides to the glass composition can significantly enhance their radiation shielding properties. In this study, we investigate the effect of incorporating antimony and alumina oxides on the photon attenuation and shielding properties of lead silicate glasses. It is found that the HVL values of the APSSS1 sample started from 0.00239 cm at photon energy of 0.015 MeV and increased with increasing energy to a maximum value of 4.223 cm at 6 MeV photon energy then decreased to 3.767 cm at energy of 15 MeV. Moreover, the shielding ability of the studied samples are compared with commercial glassy materials. The results of the study showed that the addition of antimony and alumina oxides significantly improved the radiation shielding properties of the lead silicate glasses. Antimony ; Electromagnetic shielding ; Silicate ; Radiation shielding ; Materials science ; Attenuation ; Silicate glass ; Lead glass ; Radiation ; Lead (geology) ; Radiochemistry ; Mineralogy ; Metallurgy ; Composite material ; Chemical engineering ; Geology ; Optics ; Chemistry ; Physics ; Engineering Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; Glass properties and applications
Authors: Seonhye Park | Kyu In Shim | Phuong Thy Nguyen | Daeeun Choi | Seongbeen Kim | Seung Yeop Yi | Moon Il Kim | Jeong Woo Han | Jinwoo Lee
Source: Advanced Materials (article, 2025-07-06)
Field: Materials Science — Materials Chemistry

Breaking the Selectivity Barrier of Single‐Atom Nanozymes Through Out‐of‐Plane Ligand Coordination Peroxidase (POD)-like nanozymes have emerged as effective alternatives to natural enzymes owing to their stability and cost-effectiveness in biosensors. In particular, single-atom nanozymes (SAzymes) featuring Fe-N<sub>4</sub> active sites have attracted significant attention for their high catalytic performance. However, their 2D exposed active sites result in limited reaction selectivity and strong pH dependence, restricting their functionality under neutral conditions. This study introduces Ru-centered SAzymes coordinated out-of-plane with chlorine ligands (RuNC_Cl), achieving monofunctional POD-like activity. RuNC_Cl exhibited remarkable POD-like activity, which is 38-fold greater than its catalase (CAT)-like activity, indicating strong suppression of the competing CAT-like reaction. Density functional theory calculations and Bader charge analysis of RuNC_Cl reveal that repulsive forces preventing secondary H<sub>2</sub>O<sub>2</sub> adsorption contribute to an increased energy barrier for the CAT-like reaction. This selective POD-like activity enables the precise detection of multiple biomarkers through a one-pot cascade reaction under near-neutral conditions. This advancement paves the way for the precise regulation of reaction pathways, enhancing the practicality of nanozymes for biosensing and related applications. Selectivity ; Catalysis ; Active site ; Ligand (biochemistry) ; Biosensor ; Adsorption ; Combinatorial chemistry ; Chemistry ; Density functional theory ; Nanotechnology ; Point of delivery ; Materials science ; Photochemistry ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Receptor ; Biology Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Hannah Jones | Jake McClements | Dipa Ray | Michail Kalloudis | Vasileios Koutsos
Source: Polymers (article, 2025-01-10)
Field: Materials Science — Polymers and Plastics

High-Density Polyethylene–Polypropylene Blends: Examining the Relationship Between Nano/Microscale Phase Separation and Thermomechanical Properties The phase separation of high-density polyethylene (HDPE)-polypropylene (PP) blends was studied using atomic force microscopy in tapping mode to obtain height and phase images. The results are compared with those from scanning electron microscopy imaging and are connected to the thermomechanical properties of the blends, characterised through differential scanning calorimetry, dynamic mechanical analysis (DMA), and tensile testing. Pure PP, as well as 10:90 and 20:80 weight ratio HDPE-PP blends, showed a homogeneous morphology, but the 25:75 HDPE-PP blends exhibited a sub-micrometre droplet-matrix structure, and the 50:50 HDPE-PP blends displayed a more complex co-continuous nano/microphase-separated structure. These complex phase separation morphologies correlate with the increased loss modulus (viscous properties) of the corresponding blends as measured by DMA, demonstrating the potential for the creation of strong and simultaneously tough, energy-absorbing materials for numerous applications. Polypropylene ; Microscale chemistry ; Materials science ; Composite material ; Polyethylene ; Phase (matter) ; Nano- ; Polymer blend ; Polymer ; Copolymer ; Chemistry ; Organic chemistry Polymer crystallization and properties ; Polymer Nanocomposites and Properties ; Polymer Foaming and Composites
Authors: Abderrahim Bayou | Bouchra Asbani | Nitul S. Rajput | Driss Mouloua | Andréa Campos | Abdelilah Lahmar | K. Hoummada | Hamid Ouaghaddou | Xiao Zhang | Mimoun El Marssi | Mustapha Jouiad
Source: Small (article, 2025-07-24)
Field: Materials Science — Materials Chemistry

Unlocking Superior Photodetection Properties of Electrodeposited MoS <sub>2</sub> Quantum Dots Quantum dots (QDs) based on transition metal dichalcogenides such as MoS<sub>2</sub> offer an alternative strategy to yield excellent optoelectronic properties and promote their photodetection performances. By synthesizing MoS<sub>2</sub> QDs through a controlled electrodeposition process, their superior photodetection properties are unlocked, surpassing those reported in existing literature. Through comprehensive characterization and analysis, the successful fabrication of MoS<sub>2</sub> QDs made of a mixture of metallic 1T-MoS<sub>2</sub> and semiconductor 1T/2H-MoS<sub>2</sub> is demonstrated. The photodetection response of MoS<sub>2</sub> QDs samples shows a synergistic effect between the two nuances of MoS<sub>2</sub>, achieving under a standard solar simulator, 758 A W<sup>-1</sup> and 5.2·10<sup>13</sup> Jones for the responsivity and the detectivity. Surprisingly, under UV excitation at 5 V bias for smaller MoS<sub>2</sub> QDs, the device demonstrates impressive responsivity and detectivity reaching up to 1708.7 A W<sup>-1</sup> and 1.2·10<sup>14</sup> Jones, respectively as well as excellent external and internal quantum efficiencies of 5.4·10<sup>5</sup>% and 7.8·10<sup>5</sup>% establishing it as one of the highest-performing MoS<sub>2</sub>-based photodetectors reported so far. This research not only sheds light on the potential of MoS<sub>2</sub> QDs but also paves the way for their integration into photodetection technologies with unprecedented sensitivity. Photodetection ; Quantum dot ; Materials science ; Optoelectronics ; Nanotechnology ; Photodetector 2D Materials and Applications ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials
Authors: Silvan Käser | Jeremy O. Richardson | Markus Meuwly
Source: Journal of Chemical Theory and Computation (article, 2025-06-20)
Field: Materials Science — Materials Chemistry

Transfer Learning for Predictive Molecular Simulations: Data-Efficient Potential Energy Surfaces at CCSD(T) Accuracy Accurate potential energy surfaces (PESs) are critical for predictive molecular simulations. However, obtaining a PES at the highest levels of quantum chemical accuracy, such as CCSD(T), becomes computationally infeasible as molecular size increases. This work presents CCSD(T)-quality PESs using data-efficient techniques based on transfer learning to obtain state-of-the-art accuracy at a fraction of the computational cost for systems that would otherwise be intractable. Most importantly, the framework for accurate molecular simulations pursued here extends beyond specific observables and follows a rational strategy to obtain highest-accuracy PESs, which can be used for applications to spectroscopy and other experiments. As rigorous tests of the PESs, semiclassical tunnelling splittings for tropolone and the (propiolic acid)-(formic acid) dimer (PFD) as well as anharmonic frequencies for tropolone were determined. For tropolone, all observables are in excellent agreement with the experiment using the high-level PES, whereas for PFD, the agreement is less good but still orders of magnitude better than previous calculations. Tropolone ; Observable ; Semiclassical physics ; Potential energy ; Anharmonicity ; Statistical physics ; Computational chemistry ; Molecular dynamics ; Chemistry ; Computer science ; Quantum ; Quantum mechanics ; Physics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Surface Chemistry and Catalysis
Authors: Haowen Liu | Fengnong Chen | Leilei Zhang | Detong Meng | Hongwei Sun
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2025-06-13)
Field: Chemistry — Analytical Chemistry

Improvement method for tea leaf moisture content prediction using VIS-NIR spectrum based on transfer learning Chemistry ; Water content ; Spectrum (functional analysis) ; Content (measure theory) ; Moisture ; Food science ; Organic chemistry Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Water Quality Monitoring and Analysis
Authors: Navjyoti Boora | Rafiq Ahmad | Shafaque Rahman | Nguyễn Quốc Dũng | Akil Ahmad | Mohammed B. Alshammari | Byeong-Il Lee
Source: Magnetochemistry (article, 2025-01-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advances of Colossal Magnetoresistance in Versatile La-Ca-Mn-O Material-Based Films Hole-doped manganese oxides exhibit a gigantic negative magnetoresistance, referred to as colossal magnetoresistance (CMR), owing to the interplay between double-exchange (DE) ferromagnetic metal and charge-ordered antiferromagnetic insulator/semiconductor phases. Magnetoresistive manganites display a sharp resistivity drop at the metal–insulator transition temperature (TMI). CMR effects in perovskite manganites, specifically La0.67Ca0.33MnO3 (La-Ca-Mn-O or LCMO), have been extensively investigated. This review paper provides a comprehensive introduction to the crystallographic structure, as well as the electronic and magnetic properties, of LCMO films. Furthermore, we delve into a detailed discussion of the effects of epitaxial strain induced by different substrates on LCMO films. Additionally, we review the early findings and diverse applications of LCMO thin films. Finally, we outline potential challenges and prospects for achieving superior LCMO film properties. Colossal magnetoresistance ; Materials science ; Giant magnetoresistance ; Mineralogy ; Nanotechnology ; Condensed matter physics ; Geology ; Magnetoresistance ; Physics Magnetic and transport properties of perovskites and related materials ; Rare-earth and actinide compounds ; Advanced Condensed Matter Physics
Authors: R. Odobesku | K. Romanova | Shokhista Mirzaeva | O. Zagorulko | Richard Sim | Rustem R. Khakimullin | Julia Razlivina | Andrei Dmitrenko | Vladimir V. Vinogradov
Source: npj Computational Materials (article, 2025-06-23)
Field: Materials Science — Materials Chemistry

Agent-based multimodal information extraction for nanomaterials Abstract Automating structured data extraction from scientific literature is a critical challenge with broad implications across domains. We introduce nanoMINER, a multi-agent system combining large language models and multimodal analysis to extract essential information from scientific research articles on nanomaterials. This system processes documents end-to-end, utilizing tools such as YOLO for visual data extraction and GPT-4o for linking textual and visual information. At its core, the ReAct agent orchestrates specialized agents to ensure comprehensive data extraction. We demonstrate the efficacy of the system by automating the assembly of nanomaterial and nanozyme datasets previously manually curated by domain experts. NanoMINER achieves high precision in extracting nanomaterial properties like chemical formulas, crystal systems, and surface characteristics. For nanozymes, we obtain near-perfect precision (0.98) for kinetic parameters and essential features such as Cmin and Cmax. To benchmark the system performance, we also compare nanoMINER to several baseline LLMs, including the most recent multimodal GPT-4.1, and show consistently higher extraction precision and recall. Our approach is extensible to other domains of materials science and fields like biomedicine, advancing data-driven research methodologies and automated knowledge extraction. Extraction (chemistry) ; Computer science ; Information extraction ; Artificial intelligence ; Chemistry ; Chromatography Machine Learning in Materials Science ; Advanced Chemical Sensor Technologies
Authors: Eduardo Soares | Emílio Vital Brazil | Victor Yukio Shirasuna | Dmitry Yu. Zubarev | Renato Cerqueira | Kristin Schmidt
Source: Communications Chemistry (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

An open-source family of large encoder-decoder foundation models for chemistry The use of foundation models has extended from natural language processing to molecular modeling. In this context, large-scale pre-training strategies have been applied to chemical language models to enable representation learning across diverse tasks. Here we introduce a family of encoder-decoder chemical foundation models pre-trained on a curated dataset of 91 million molecular sequences from PubChem. These models support a range of applications, including property estimation and reaction outcome prediction. We evaluate two model variants across several benchmark datasets and show that they match or exceed existing approaches. We also assess the structure of the learned representations and find that the embedding space supports few-shot learning and separates molecules based on chemically relevant features. This structure appears to result from the decoder-based reconstruction objective used during pre-training. These findings suggest that the proposed models can serve as general-purpose tools for molecular analysis and reasoning with minimal supervision. Foundation (evidence) ; Encoder ; Computer science ; Open source ; Chemistry ; Programming language ; Software ; Operating system ; History Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Scientific Computing and Data Management