jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alexander A. Buravlev | Alexander Yu. Makarov | Jordi Ribas-Ariño | M Àngels Carvajal | Mercè Deumal | Yaser Balmohammadi | Simon Grabowsky | Inna K. Shundrina | B.A. Zakharov | Irina G. Irtegova | Mikhail N. Uvarov | A. S. Bogomyakov | Irina Yu Bagryanskaya | Leonid A Shundrin | Andrey V. Zibarev
Source: ChemistryOpen (article, 2026-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Stable 1,3,2‐Benzodithiazolyl Radicals: Modification of Reactivity, Crystal Packing, and Solid State Magnetic Properties by Fluorination Impact of fluorination on crystal and molecular structure, heteroatom reactivity, and solid-state magnetic properties of thermally-stable π-radicals is studied experimentally and computationally with 1,3,2-benzodithiazolyl 1<sup>·</sup> and its 4,7-difluoro, 4,5,6,7-tetrafluoro, and 4,7-difluoro-5,6-(hexafluoropropane-1,3-diyl) derivatives 2<sup>·</sup>-4<sup>·</sup>, respectively. Radicals 2<sup>·</sup>-4<sup>·</sup> are isolated by vacuum thermolysis of their unusual covalent 2:1 adducts with 7,7,8,8-tetracyanoquinodimethane. The impact of fluorination on reactivity is evidenced by transformation of 2<sup>·</sup>-4<sup>·</sup> and 2<sup>+</sup>-4<sup>+</sup> into corresponding 2H-1-oxo-1,3,2-benzodithiazoles under the influence of air's or solvents' moisture; back transformation into the cations under the action of protic acids; and formation of a paramagnetic molecular complex between 3<sup>·</sup> and naphthalene, whereas 1<sup>·</sup> and octafluoronaphthalene do not exhibit complexation. The crystal structures of 3<sup>·</sup> and 4<sup>·</sup> reveal a novel packing motif featuring radical pairs linked by four-center interactions that stack into offset π-columns, forming a unique zip-π-stack synthon that incorporates head-over-tail π-pairs of radicals. Despite the formation of π-pairs, polycrystalline 3<sup>·</sup> and 4<sup>·</sup> display a nonzero effective magnetic moment that rises with temperature above 200 K, although the values remain significantly lower than those of the high-temperature polymorphs of magnetically-bistable 1<sup>·</sup> and 2<sup>·</sup>. This behavior can be rationalized by different magnetic topologies and values of spin exchange between the radicals. Crystal engineering ; Paramagnetism ; Synthon ; Crystal (programming language) ; Radical ; Covalent bond ; Crystal structure ; Magnetic moment ; Magnetic susceptibility Magnetism in coordination complexes ; Synthesis and Properties of Aromatic Compounds ; Photochemistry and Electron Transfer Studies
Authors: Roanne Deanne Aves | Janwa El‐Maiss | Divya Balakrishnan | Naveen Kumar | Mafalda Abrantes | Jérôme Borme | Vihar Georgiev | Pedro Alpuim | César Pascual García
Source: Biosensors (article, 2026-01-29)
Field: Materials Science — Materials Chemistry

A Graphene Field-Effect Transistor-Based Biosensor Platform for the Electrochemical Profiling of Amino Acids In this work, we present the introductory methodology for a graphene field-effect transistor (GFET)-based platform for probing the electrochemical fingerprints of amino acids, designed to enable stable and controlled surface chemistry and electrochemical measurements toward peptide and protein sequencing. We begin with a focused conceptual review that motivates electrochemical fingerprinting as a strategy for amino acid and peptide identification and contextualizes this approach within recent advances in protein manipulation relevant to sequencing. We then describe a graphene functionalization protocol that facilitates the directional attachment of amino acids onto the graphene surface. This surface chemistry is quantitatively characterized through surface plasmon resonance (SPR), yielding surface densities in the order of 10<sup>12</sup> molecules/cm<sup>2</sup>. The same functionalization protocol enables in situ peptide synthesis directly on graphene, as demonstrated by the successful synthesis of a model tripeptide. To support electrochemical interrogation, we developed three complementary platforms for sensor preconditioning, surface functionalization, and titration-based electrochemical measurements, compatible with both aqueous and organic solutions. Preliminary stability measurements indicate a Dirac point drift below 10 mV over 45 min. Altogether, this work establishes the experimental foundations for electrochemical amino acid and peptide fingerprinting using GFET sensors and provides a framework for the future development of electrochemically enabled protein sequencing technologies. Graphene ; Surface modification ; Biosensor ; Electrochemistry ; Amino acid ; Surface plasmon resonance Graphene research and applications ; Molecular Junctions and Nanostructures ; Advanced biosensing and bioanalysis techniques
Authors: Fritz Körmann | Yuji Ikeda | Konstantin Glazyrin | Maxim Bykov | Kristina Spektor | Shrikant Bhat | Nikita Y. Gugin | Anton Bochkarev | Yury Lysogorskiy | Blazej Grabowski | Kirill V. Yusenko | Ralf Drautz
Source: ArXiv.org (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

Hydrogen uptake and hydride formation in Al$_x$CoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory (DFT), and a GRACE universal interatomic potential to investigate hydrogen absorption in Al$_{0.3}$CoCrFeNi and Al$_3$CoCrFeNi HEAs. In H$_2$ as a pressure-transmitting medium, the FCC Al$_{0.3}$CoCrFeNi alloy forms hydrides at ambient temperature above 3 GPa, whereas the Al-rich B2 Al$_3$CoCrFeNi alloy shows no evidence of hydride formation even upon heating at pressures up to 50 GPa. Experiments and calculations show that aluminum suppresses hydrogen uptake by increasing solution energies and destabilizing interstitial sites. The universal potential, employed in the calculations and pretrained on large DFT databases, closely reproduces DFT energetics and demonstrates transferability from the dilute limit to the hydride-forming regime. Simulations further disentangle the roles of local ordering, volume changes, composition, and crystal structure. Overall, our results indicate that hydrogen solubility in Al-containing HEAs is governed primarily by composition, with Al-driven B2 ordering as a strong secondary effect. Hydrogen ; Hydride ; Transferability ; Alloy ; Hydrogen storage ; Solubility ; Interstitial defect ; Aluminium Hydrogen Storage and Materials ; High Entropy Alloys Studies ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Arpita Poddar | Pratim Kumar Chattaraj
Source: Entropy (article, 2026-03-01)
Field: Chemistry — Physical and Theoretical Chemistry

Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications Information-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution, information-theoretic (IT) descriptors provide physically transparent measures of electron delocalization, localization, and density reorganization, offering an alternative to traditional orbital-based interpretations. This review presents a focused account of the theoretical foundations and chemical significance of IT descriptors and highlights their growing role in density-based chemical analysis. Selected applications are discussed to illustrate how these measures successfully rationalize molecular stability, bonding patterns, reactivity trends, and structure-property relationships across diverse chemical systems. The interplay between IT descriptors and conceptual DFT quantities is also examined, emphasizing their complementary nature in chemical reactivity studies. Overall, this review underscores the versatility and predictive capability of information-theoretic functionals of the electron density and their potential to advance a unified, orbital-free framework for understanding chemical behavior. Reactivity (psychology) ; Density functional theory ; Electron density ; Conceptual framework ; Chemical bond Crystallography and molecular interactions ; Advanced Chemical Physics Studies ; Machine Learning in Materials Science
Authors: Diogo P. L. Carvalho | Ana C. B. Loponi | Daniel R. Cassar
Source: arXiv (Cornell University) (article, 2026-03-16)
Field: Materials Science — Materials Chemistry

Will it form a glass? Tackling glass formation using binary classification Glass formation is one of the most important and fundamental open problems in glass science. Predicting whether a liquid can be easily frozen into a glass appears simple but is far from it. In this communication, we address glass formation in inorganic nonmetallic liquids using binary classification to predict the probability that a given liquid will form a glass under typical laboratory conditions. Using a dataset of more than 50,000 examples, we trained random forest classifiers that achieved ROC-AUC values around 0.89 and PR-AUC close to 0.95 on the holdout dataset (i.e., unseen data). A rigorous model selection routine was employed, including hyperparameter tuning with cross-validation, and four different data treatment routes were evaluated. Using SHAP values, we extracted valuable insights from the trained models that both agree with established knowledge and extend it. For example, we identified that the bandgap energy of the constituent chemical elements is positively correlated with glass formation. When glass stability parameters and Jezica were added to the dataset, no performance improvement was observed, but model complexity decreased significantly. This result is particularly relevant for composition screening, especially in inverse design problems. Binary number ; Hyperparameter ; Stability (learning theory) ; Inverse ; Binary classification ; Random forest Material Dynamics and Properties ; Machine Learning in Materials Science ; Glass properties and applications
Authors: Weixiang Shang | ZiChao Meng | YuDong Wu | ChunLin Wang | YuXin Guo
Source: Catalysts (article, 2026-02-22)
Field: Materials Science — Materials Chemistry

Cerium-Based Catalytic Materials for Industrial Waste-Gas Purification: Current Status, Future Directions, and Mechanistic Insights Nitrogen oxides (NOx), carbon monoxide (CO), sulfur dioxide (SO2), and volatile organic compounds (VOCs) in industrial waste gases pose significant threats to environmental quality and human health. Catalytic purification is recognized as a leading abatement technology, crucial for meeting increasingly stringent emission regulations. Rare-earth (RE) catalytic materials, particularly those based on cerium (Ce), lanthanum (La), praseodymium (Pr), and neodymium (Nd) oxides, have attracted intense research due to their unique electronic configurations, high oxygen storage capacity (OSC), facile reversible redox reactions Ce4+, Ce3+, and exceptional thermal stability. This paper provides a comprehensive and methodical overview of RE catalysts used in industrial waste-gas purification. Initially, the physicochemical characteristics of RE elements and their multifaceted roles as active phases, supports, and promoters are explained. Subsequently, the latest developments in RE-based catalysts for NOx abatement, CO oxidation, VOC degradation, and the removal of sulfur-bearing gas are critically reviewed. The discussion emphasizes structure–activity relationships, reaction mechanisms, and the synergistic interactions between RE elements and transition metals. Comparative analyses are presented through tables focusing on catalyst composition, reaction conditions, performance parameters, and stability. Special attention is given to the enhanced resistance to water vapor and sulfur poisoning afforded by RE materials. Finally, current challenges and future research prospects, including cost reduction, scalability, and long-term durability, are suggested. This review aims to provide practical guidance for the rational design and industrial translation of next-generation RE catalytic materials for air pollution control. Catalysis ; NOx ; Cerium ; Carbon monoxide ; Water-gas shift reaction ; Industrial production ; Redox ; Environmental pollution Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Chemical Looping and Thermochemical Processes
Authors: Brinda Kuthanazhi | Debalina Banerjee | Dmitry R. Maslennikov | Andrij Vasylenko | Jan P. Scheifers | Cara J. Hawkins | Daniel Ritchie | Craig Robertson | Marco Zanella | Troy D. Manning | Luke M. Daniels | Marina R. Filip | Matthew Stephen Dyer | Laura M. Herz | John B. Claridge | Matthew J. Rosseinsky
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Discovery of two new Cu–Sn chalco–halides for potential solar absorber applications New compounds are discovered in the under-explored d 10 –s 2 (Cu–Sn) family using exploratory synthesis guided by computational tools. Band-gaps in the visible region with moderate charge-carrier mobilities make these potential solar absorbers. Phase (matter) ; Solar energy ; Field (mathematics) ; Photovoltaic system ; Work (physics) Machine Learning in Materials Science ; Perovskite Materials and Applications ; Heusler alloys: electronic and magnetic properties
Authors: Jie Li | Xiao Xiao | Q. Yang | Baoguo Zhao | Sanzhong Luo
Source: ChemRxiv (article, 2026-01-16)
Field: Materials Science — Materials Chemistry

ScopeMap: An AI-Assisted, Human-in-the-Loop Workflow for Mapping Reaction Scope and Boundaries Assessing the generality of synthetic methods is a cornerstone of organic chemistry, yet traditional manual selection and current optimization-driven algorithms often fail to delineate reaction boundaries, clustering instead in high-reactivity regions. Herein, we introduce ScopeMap, an iterative, human-in-the-loop workflow designed to efficiently map functional limits rather than merely maximizing performance. Leveraging a modified Centroidal Voronoi Tessellation (CVT) algorithm with a dynamic Geometric Repulsion Potential, ScopeMap transforms negative experimental feedback into geometric constraints, actively steering sampling toward unexplored frontiers. Validated against a comprehensive dataset of biomimetic aldol reactions and a cobalt-catalyzed coupling system, the workflow reconstructed >95% of the scope topology with significantly less experimental effort. Furthermore, we establish the U-Score and R-Score—metrics derived from Spatial Entropy and mean squared distance (MSD)—to provide a standardized framework for quantifying sampling uniformity and representativeness. This work offers a resource-efficient paradigm for defining reaction generality, shifting the focus from exhaustive data enumeration to information-dense boundary mapping. Workflow ; Cluster analysis ; Scope (computer science) ; Generality ; Focus (optics) ; Sampling (signal processing) ; Voronoi diagram ; Merge (version control) ; Topological data analysis Machine Learning in Materials Science ; Topological and Geometric Data Analysis ; Cell Image Analysis Techniques
Authors: Kunal Joshi | Tanuja Arya | Neelam Rawat | Kundan Singh Rawat | Rajkumari Linthoinganbi | Pushpa Bhakuni Negi | Chetna Tewari | Yong Chae Jung | Nanda Gopal Sahoo
Source: Journal of Materials Science Composites (article, 2026-03-29)
Field: Materials Science — Polymers and Plastics

Agriculture waste derived biochar based polyvinyl alcohol composites for structural applications The sustainable development of high-performance materials from renewable resources has gained substantial attention in recent years. In this study, biochar was synthesized from agricultural waste i.e. bamboo waste (WBB) via a green route and subsequently functionalized with ammonium persulfate (APS) to improve dispersion and interfacial bonding. The functionalized bamboo waste biochar was incorporated into a polyvinyl alcohol (PVA) matrix to fabricate nanocomposites with enhanced structural properties. Comprehensive characterization was carried out using FTIR, XRD, FE-SEM, XPS, and Raman spectroscopy to confirm successful functionalization and uniform distribution of WBB within the PVA matrix. Mechanical testing revealed significant improvements in tensile strength, Young’s modulus, and toughness, demonstrating the reinforcing effect of APS-functionalized waste bamboo biochar (WBFB). Thermal stability analysis confirmed enhanced resistance to degradation, further validating the material’s suitability for engineering applications. The results revealed that the incorporation of WBFB significantly enhanced the performance of PVA. At an optimal biochar loading of 5 wt%, tensile strength increased by approximately 62.43% compared to pure PVA and Young’s modulus increased from 3088 MPa (pure PVA) to 7496 MPa, respectively. Thermal stability also increased from 325.70 °C (T50%) for pure PVA to 384.81 °C (T50%) for the 5% biochar functionalized composite. DSC analysis revealed enhancement in the thermal characteristics Tm and Tc by 8.79 °C and 13.02 °C at an optimal biochar loading of 5 wt%. The synergistic combination of bamboo waste derived biochar and PVA establishes a cost-effective, eco-friendly, and mechanically robust nanocomposite with strong potential for use in advanced structural and sustainable material applications. Biochar ; Agriculture ; Polyvinyl alcohol ; Raw material ; Charcoal ; Plastic waste Natural Fiber Reinforced Composites ; Polymer Science and PVC ; Nanocomposite Films for Food Packaging
Authors: Gihyeon Bhin | Taeho Kang | Jeong Won Jin | Sangmin Ji | Seung Yong Lee | Chang Yong Park | Ji Hwan Lee | Saeroonter Oh | Ji-Sang Park | Young Jae Song | Sungjoo Lee
Source: Nature Communications (article, 2026-03-10)
Field: Materials Science — Materials Chemistry

Atomically sharp heteroepitaxial Hf2C edge contacts enabling barrier-free carrier injection in 2D HfSe2 semiconducting channels Achieving high-quality source/drain contacts in two-dimensional (2D) semiconductors remains challenging due to Fermi-level pinning induced by metal-induced gap states (MIGS). Here, we demonstrate an atomically sharp Hf<sub>2</sub>C/HfSe<sub>2</sub> edge contact formed via a laterally directed chemical conversion, driven by catalyst-assisted hydrodeselenization and carbonization under epitaxial alignment. Classical and ab initio molecular dynamics elucidate the atomistic mechanism of heteroepitaxial interface formation. Scanning tunneling microscopy and spectroscopy measurements confirm suppressed MIGS at the heteroepitaxial interface, indicating an electronically transparent junction. Electrical measurements reveal a near-zero Schottky barrier height ( ≈ 5 meV) and reduced contact resistance ( ≈ 475 Ω·μm) when compared with previously reported 2D edge-contact systems. When co-integrated with a van der Waals-integrated native high-κ HfO<sub>2</sub> gate dielectric within a single HfSe<sub>2</sub> channel, the devices exhibit a subthreshold swing of 62 mV/dec and on-state current density of 920 μA/μm. This integrated platform establishes a scalable design framework that couples contact and gate-stack engineering for next-generation 2D logic technologies. Schottky barrier ; Scanning tunneling microscope ; Contact resistance ; Dielectric ; Quantum tunnelling ; Semiconductor ; Epitaxy ; Electrical contacts ; Schottky diode 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices ; Semiconductor materials and devices
Authors: A. J. Cornet | A. M. Homborg | L. ‘t Hoen-Velterop | J. M. C. Mol
Source: Journal of Coatings Technology and Research (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

Degradation of structural aircraft coatings in cyclic salt spray testing, outdoor exposure, and in-service environments Abstract Developing accelerated exposure tests that accurately predict the in-service performance of structural aircraft coatings remains challenging, largely due to the complexity of simulating real-world environmental conditions without altering key degradation mechanisms. This study evaluated four different coating systems under various accelerated exposure tests and compared their degradation behavior to in-service performance. Coating degradation was characterized using electrochemical impedance spectroscopy, scanning electron microscopy, and attenuated total reflectance Fourier transform infrared spectroscopy. Under in-service conditions, failure was primarily driven by the leaching of corrosion inhibitors, while the polymer matrix degraded predominantly through hydrolysis and thermo-oxidation. In contrast, during outdoor- or cyclic salt spray exposure, inhibitor leaching remained a key contributor to coating degradation although polymer degradation was mainly caused by ultraviolet radiation or hydrolysis. These findings emphasize the challenge of replicating real-world degradation in laboratory settings. Additionally, anodized oxide layers containing polymers within their pores played a critical role in maintaining protection during early coating failure. Chromate-based systems restored barrier properties, likely through chromate adsorption on hydrolyzed products within the oxide pores. In comparison, praseodymium-based systems failed to restore protection, while lithium-based systems sustained protection through an intact polymer. Degradation (telecommunications) ; Coating ; Corrosion ; Chromate conversion coating ; Polymer ; Leaching (pedology) ; Oxide ; Scanning electron microscope ; Hydrolysis Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; High-Temperature Coating Behaviors
Authors: Shunichiro Ito | Kan Ueji | Shigeki Saito | Takuma Shiga | Satoshi Kusaba | Takashi Yagi | Shun Watanabe | Taishi Takenobu | Kazuhiro Yanagi
Source: Communications Materials (article, 2026-04-04)
Field: Materials Science — Materials Chemistry

Modulation of heat flow via electrochemical doping in conducting polymer PBTTT The control of heat transport in organic materials has attracted increasing attention for developing thermal transistors and other heat-regulating devices. Here, we demonstrate continuous and reversible modulation of the thermal conductivity ($${\kappa }_{\perp }$$) of polymer poly[2,5-bis(3-alkylthiophen-2-yl)thieno[3,2-b]thiophene] (PBTTT) films along the lamellar-stacking (out-of-plane) direction via electrochemical doping. $${\kappa }_{\perp }$$ values were quantitatively evaluated under gating conditions using a gold-based time-domain thermoreflectance system. Upon electrochemical doping, $${\kappa }_{\perp }$$ increased by 28%, from 0.198 to 0.253 W m−1 K−1, and the modulation of the thermal conductivity by the shift of gate voltage is achieved. Atomistic simulations revealed how molecular intercalation and the associated changes in local structural conformation affect spectral thermal transport in the host PBTTT matrix, providing insight into the mechanism behind the increased $${\kappa }_{\perp }$$. These results confirm that electrochemical doping enables reversible and controllable tuning of thermal conductivity, a key requirement for thermal management applications, paving the way for future advancements in thermally tunable organic materials. The control of heat transport in organic materials is crucial for developing advanced thermal management devices. Here, the authors demonstrate reversible modulation of thermal conductivity in PBTTT films through electrochemical doping, highlighting the potential for tunable thermal properties in organic materials for future applications Thermal conductivity ; Doping ; Electrochemistry ; Thermal ; Modulation (music) ; Thermal conduction ; Conductive polymer ; Intercalation (chemistry) Thermal properties of materials ; Organic Electronics and Photovoltaics ; Thermal Radiation and Cooling Technologies