jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mosayeb Naseri | Shahram Yalameha | Sergey Gusarov
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

First-principles investigation of a two-dimensional magnesium carbide monolayer: tunable bandgap, light carriers, and strain-induced topological and semiconductor-to-metal transitions In this study, we present a comprehensive theoretical investigation of the strain-dependent elastic, electronic, and optical properties of a novel two-dimensional (2D) magnesium carbide (Mg<sub>2</sub>C) monolayer using density functional theory. Our calculations confirm the high energetic, dynamic, and mechanical stability of the monolayer, highlighting its robustness and suitability for flexible electronic and nanomechanical applications. Strain engineering significantly modulates the bandgap, with compressive strain reducing it and tensile strain increasing it, making the material highly adaptable for strain-controlled semiconductor devices, photodetectors, and nano-electronic applications. Furthermore, we find that compressive strain induces a topological phase transition, transforming the Mg<sub>2</sub>C monolayer from a normal insulator to a topological insulator, as evidenced by the band inversion and the emergence of a non-zero invariant. This opens possibilities for utilizing this material in quantum spintronics and dissipation less electronic devices. The optical properties exhibit substantial strain-induced shifts, with variations in the dielectric function, absorption coefficient, and optical conductivity. Enhanced absorption in the visible to ultraviolet range and tunable optical conductivity suggest potential applications in optoelectronic devices, including photovoltaics, optical modulators, and sensors. The ability to fine-tune the electronic and optical properties through external strain makes this material highly promising for next-generation flexible and tunable optoelectronic technologies. Future experimental studies are encouraged to validate these theoretical predictions and explore real-time mechanical deformation effects, further expanding the potential applications of this intriguing 2D Mg<sub>2</sub>C monolayer. Monolayer ; Semiconductor ; Materials science ; Magnesium ; Band gap ; Silicon carbide ; Strain (injury) ; Carbide ; Metal ; Wide-bandgap semiconductor ; Condensed matter physics ; Optoelectronics ; Topology (electrical circuits) ; Nanotechnology ; Physics ; Metallurgy ; Electrical engineering ; Engineering MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Sonal Gupta (375743) | Ruchi Singh (408288) | Srashti Bhardwaj (14318630) | Andrey Kuzmin (3389798) | Somya Thakkur (22066144) | Sonali Garg (846879) | Alexander Rzhevskii (7271486) | Janakiram Vaitla (1520500) | Alexander Baev (1270581) | Soumik Siddhanta (1699603) | Paras N. Prasad (192843)
Source: Figshare (article, 2025-08-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dramatic Enhancement of Targeted Subcellular RamanImaging via Synergetic Nanoscale Integration of Resonance and SurfaceEnhanced Raman Scattering Mechanisms Surface-enhanced resonance Raman scattering (SERRS) can boost the sensitivity of Raman bioimaging through fine-tuning of both the electronic resonance of the Raman reporter molecule and localized surface plasmon resonance (LSPR) of conjugated plasmonic nanostructures to realize cooperative amplification in the overlapping spectral region of both resonances. Here, we report on the design of an azobenzene-based resonance Raman (RR) reporter having its electronic molecular resonance in the visible wavelength region, where it can readily overlap with the LSPR band of a silver core/gold shell nanoparticle. Furthermore, the reporter molecule is practically nonemissive to minimize autofluorescence contamination of the Raman signal. The density functional theory (DFT) calculations confirm charge redistribution upon the optical excitation that produces significant resonant enhancement of the Raman line assigned to stretching of the single C–N bond. This enhancement is associated with the bonds located at both ends of the central Azo group. At the same time, our analysis of the frontier molecular orbitals suggests that stretching of C–N bonds, residing on the tertiary amine group and located in proximity to the surface of the nanoparticle, contributes to the overall cooperative amplification of Raman signal via surface-enhanced Raman scattering (SERS) mechanism. We further demonstrate that our RR reporter exhibits significant selective intracellular internalization and high contrast, high-resolution, stable Raman imaging of rat brain glioma (C6) cells. Our integrated approach to bioimaging nanotechnology highlights the importance of selective tunability of the plasmonic substrate, excitation wavelength, and electronic resonance of the molecular reporter for real-time, high-resolution, and high-contrast bioimaging and biomolecular interaction analysis with SERRS. Raman scattering ; Raman spectroscopy ; Resonance (particle physics) ; Surface plasmon resonance ; Plasmon ; Coherent anti-Stokes Raman spectroscopy ; X-ray Raman scattering ; Excitation Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Nanoplatforms for cancer theranostics
Authors: Zengming Yang | Xue Li | Wenguang Zhang | Zhourui Xu | Hao Yang | Miaomiao Kang | Zhijun Zhang | Dong Wang | Ben Zhong Tang
Source: Advanced Functional Materials (article, 2025-12-14)
Field: Materials Science — Materials Chemistry

As AIE Meets J‐Aggregation: Subtle Molecular Regulation to Modulate Intermolecular Packing of Aggregates for NIR‐IIa In Vivo Bioimaging Abstract The development of high‐performance organic fluorescent probes for near‐infrared‐IIa (NIR‐IIa) intravital imaging is highly desirable yet remains a formidable challenge due to the paucity of reliable molecular design strategies. Addressing this limitation, an innovative approach leveraging aggregate science is presented to engineer a robust NIR‐IIa probe through synergistic integration of aggregation‐induced emission (AIE) and J‐aggregation. By fine‐tuning molecular conformation and donor‐acceptor interaction strength to systematically modulate intermolecular packing patterns in the aggregated state, an optimized organic compound named DTE‐BD is successfully screened out, which concurrently exhibits AIE property and J‐aggregation behavior when formulated into nanoparticles (NPs). This dual functionality effectively overcomes the limitations of aggregation‐caused quenching and energy gap law inherent in traditional molecular engineering approaches, endowing DTE‐BD NPs with superior NIR‐IIa emission peaking at 1262 nm. Coupled with optimal hydrodynamic size, excellent photostability, and good biocompatibility, DTE‐BD NPs enabled high‐resolution intravital angiography and demonstrated diagnostic potential for bone‐related pathologies. Surface functionalization with azide groups further conferred specific bone‐targeting capability, with proteomic analysis of the nanoparticle protein corona pioneeringly providing corresponding mechanistic elucidation. This work not only introduces an outstanding NIR‐IIa fluorescent probe but also establishes a novel design paradigm for developing high‐performance organic emitters through strategic manipulation of aggregation phenomena. Nanoparticle ; Aggregation-induced emission ; Intermolecular force ; Quenching (fluorescence) ; Fluorescence ; Surface modification ; Rational design Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yogesha Subbaiah | Saikat Banerjee | Ahmad Aziz Alahmadi | Osama Balqassim Al Sahrawi
Source: Journal of Applied Polymer Science (article, 2025-12-20)
Field: Materials Science — Polymers and Plastics

Polydispersity Analysis of Visbroken Polypropylene: Comparative Insights From Triple Detection Size Exclusion Chromatography and Rheological Crossover Modulus ABSTRACT Visbreaking is a widely employed strategy to fine‐tune the molecular weight distribution (MWD) of polypropylene (PP), yet direct comparisons of polydispersity index (PDI) across analytical techniques remain limited. In this study, polypropylene homopolymer (H‐PP) powder was visbroken using varying concentrations of an organic peroxide (0 to 800 ppm), aiming to achieve high melt flow rate (MFR) grades while optimizing peroxide consumption. Molecular weight averages and polydispersity index were evaluated using triple detection size exclusion chromatography (SEC) equipped with infrared (IR5), online viscometer, and multi‐angle light scattering (MALS) detectors. Rheological crossover modulus measurements were used to estimate PDI independently. The SEC studies confirmed systematic chain scission with increasing peroxide concentration, reflected in declining M n and M w values. Notably, PDI trends from MALS closely aligned with rheological estimates across all peroxide levels, while IR5 and viscometer‐based values showed significant deviations. These findings demonstrate that MALS is a reliable SEC detector for detecting molecular weight distribution changes relevant to melt relaxation and processability. The study provides a framework linking chromatographic characterization with rheological behavior in polypropylene, offering a practical analytical pathway for industrial polyolefin evaluation. Dispersity ; Size-exclusion chromatography ; Melt flow index ; Polypropylene ; Rheology ; Molar mass distribution ; Polyolefin ; Gel permeation chromatography Polymer crystallization and properties ; Rheology and Fluid Dynamics Studies ; Material Dynamics and Properties
Authors: Medard Edmund Mswahili | JunHa Hwang | Kyuri Jo | Jagath C. Rajapakse | Péter Kovács | Young-Seob Jeong
Source: iScience (article, 2025-12-27)
Field: Materials Science — Materials Chemistry

Entropy-based byte patching transformer for self-supervised pretraining of SMILES data Efficient molecular representations are critical for improving the performance and generalization of large language models in chemical learning. Transformer-based architectures have advanced molecular representation learning, yet capturing localized and hierarchical chemical structures remains challenging. We introduce the SMILES Byte-Patch Transformer (SMiBPT), an adaptive model that dynamically segments SMILES and DeepSMILES strings into chemically meaningful substructures through entropy-based byte patching. Unlike fixed and traditional tokenization, our method adjusts patch sizes via entropy thresholds to preserve molecular semantics and enhance feature extraction. SMiBPT integrates self-supervised pretraining, chemical motif-aware encoding, adaptive entropy-aware masking, and rotary position embeddings to model ∼216 million unlabeled molecules from PubChem without truncation. We analyze entropy patterns across molecular classes and optimize patching by chemical properties such as aromaticity, charge, and functional groups. Through large-scale pretraining on ∼1.2 billion patches and extensive ablation studies, SMiBPT, despite its parameter-efficient transformer architecture, outperforms ChemBERTa, SMILES-BERT, and MoLFormer in predictive accuracy, efficiency, and zero-shot transfer analysis. Byte ; Transformer ; PubChem ; Chemical space ; Entropy (arrow of time) ; Cheminformatics ; Embedding Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Graph Neural Networks
Authors: ANA JLIA DA SILVA | Leonardo Francisco Rafael Lemes | Aldo J. G. Zarbin | Frederico Luis Felipe Soares
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2025-11-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization of a surface-enhanced Raman spectroscopy substrate for detection of pesticide residues on food peels Substrate (aquarium) ; Surface-enhanced Raman spectroscopy ; Raman spectroscopy ; Reproducibility ; Pesticide residue ; Detection limit ; Sample preparation ; Pesticide ; Analytical Chemistry (journal) Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Pesticide Residue Analysis and Safety
Authors: Anshul Saxena | N. R. Aluru
Source: Applied Physics Letters (article, 2025-07-21)
Field: Materials Science — Materials Chemistry

Tuning current-induced electron wind forces for adsorbates on graphene By altering the electronic structure of current-carrying membranes, fine-tuning and optimization of current-induced forces on adsorbates become possible, facilitating the migration of adsorbates on membrane surfaces. This property finds diverse applications in nanoscale systems, including mass transport and ionic current generation. This study explores the adsorption characteristics of NH3 and H2S molecules on graphene surfaces and the accompanying electromigration forces. Using the density functional theory and non-equilibrium Green's function calculations, we demonstrate that under applied gate voltages, a distinct threshold behavior in electromigration forces emerges, dominated by electron wind forces. This effect activates significant electron wind forces only when the orbital energies of the adsorbate align closer to the bias window, in contrast to the inherent alignment seen in resonant adsorbates. The findings elucidate the critical role of orbital energy alignment and electron scattering forces in governing electromigration, offering insights into the adsorbate–electron coupling at interfaces. Graphene ; Current (fluid) ; Nanotechnology ; Electron ; Materials science ; Chemical physics ; Optoelectronics ; Chemistry ; Physics Graphene research and applications ; Quantum and electron transport phenomena ; Molecular Junctions and Nanostructures
Authors: Smritijit Sen | Houria Kabbour
Source: ArXiv.org (preprint, 2025-07-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electronic and optical properties of the thio-apatites phases Ba$_5$(VS$_α$O$_β$)$_3$X [X=Cl, F, Br, I]: impact of multiple anionic substitution A systematic study of the electronic structure and optical properties of the thio-apatites Ba$_5$(VS$_α$O$_β$)$_3$X (X= Cl, F, Br, I) is carried out through first principles density functional theory simulations. The band gap and properties evolution from fluorine to iodine on fixed O/S ratios, as well as by substituting sulfur (S) for oxygen (O) are discussed. The reduction of the band gap by raising valence band energy levels, with an increasing S/O ratio can also be further modulated by the type of halide in the channels of the structure, thus promoting fine tuning of the band gap region. Defect states also play a crucial role in band gap modulation. Furthermore, the examination of the band edges properties in Ba$_5$(VS$_α$O$_β$)$_3$X compounds suggests they can be potential photocatalysts candidates for the water splitting reaction, with reduced band gaps enabling efficient light-driven reactions, particularly in Ba$_5$(VS$_α$O$_β$)$_3$I. Optical investigations reveal that sulfur doping induces optical anisotropy, enhancing light absorption and offering tailored optical behaviour. These results provide new insights for the design of functional materials in the broad family of apatites. Band gap ; Density functional theory ; Doping ; Halide ; Electronic band structure ; Electronic structure ; Valence (chemistry) ; Absorption (acoustics) Crystal Structures and Properties ; Inorganic Chemistry and Materials ; Heusler alloys: electronic and magnetic properties
Authors: Harry
Morris Rodriguez (18331235) | Simone Ciampi (1390208)
Source: Figshare (article, 2025-10-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metal-EnhancedFluorescence via Spacer-Free and ElectrogeneratedNanomaterials at Oil-Fouled Electrodes Fluorescence-based imaging and assays are essential in biomedical diagnostics, environmental monitoring, and materials science. The capabilities of these techniques are further expanded via metal-enhanced fluorescence (MEF), which exploits plasmonic interactions to amplify emission signals and reduce photobleaching. However, the broad implementation of MEF is hindered by the need of a fine-tuned spacer around the metal nanoparticles to ensure optimal metal-to-fluorophore separation. Here, we demonstrate spacer-free MEF through nanomaterials that are electro-generated in a reactor consisting of an aqueous tetrachloroauric acid-fluorescein solution in contact with an ITO-glass working electrode that is strategically fouled with insulating oil droplets. Spectroscopic data indicate that the 1:4 complexation of Au(III) with zwitterionic fluorescein is critical to achieve the nanoparticle morphology that leads to optimal MEF. Microscopy data reveal that the application of an appropriate reduction potential to the reactor results in current-heterogeneity-induced convection toward the insulator–electrode–electrolyte interface (triple-point), thereby generating arrays of suitably spaced nanoparticle–fluorophore complexes and, consequently, a characteristic MEF “ring”. More importantly, we report a maximum bulk fluorescence enhancement of 115%, which we attribute to potential-dependent nanoparticle growth and hyperbranching. This study lays the groundwork for spacer-free MEF and it advances the understanding of hydrophobic effects. Nanomaterials ; Nanoparticle ; Fluorescence ; Electrode ; Aqueous solution ; Plasmon Gold and Silver Nanoparticles Synthesis and Applications ; Innovative Microfluidic and Catalytic Techniques Innovation ; Pickering emulsions and particle stabilization
Authors: Petr Krtil | Kaoruho Sakata | Roman Nebel | Kateřina Minhová Macounová | Kenta Amemiya
Source: ECS Meeting Abstracts (article, 2025-07-11)
Field: Chemistry — Electrochemistry

(<i>Invited</i>) Ru and Ir Synergy in Oxygen Evolution in Acid Media Anodic oxygen evolution is one of the cornerstone reactions supporting storage of renewable energy. The oxygen evolution represents the kinetically limiting process controlling the viability of the water electrolysis proposed to generate energetically useful hydrogen possibly replacing fossil fuels. One of the biggest obstacles in large scale deployment of hydrogen technologies is the scarcity of the state of the art oxygen evolving catalysts – namely of those based on Ir. The avoidance of the need for Ir in oxygen evolution electrocatalysis represents one of the central tasks in electrocatalytic research. There are so far two principal approaches one may employ in this effort - one can either achieve a better utilization of the available Ir in the electrolyzers by anode engineering or one can develop novel electrode materials minimizing the Ir content while maintaining sufficiently high activity. One of the most promising novel catalytic systems which may possibly decrease the need for Ir in acid water electrolyzer is the use of high entropy materials [1]. The theoretical analysis of the high entropy oxides for OER, however, indicates that despite the rich possibilities to fine tune catalytic behavior of the complex oxides containing 5 or more transition metals the overall activity improvement rests essentially a combination of Ru and Ir in the complex oxides. Presented paper will demonstrate the potential of synergetic effects encountered in mixed Ru-Ir oxides on examples of Ru and Ir pyrochlores [2] and of binary Ru-Ir-O oxides with rutile structure. The superior electrocatalytic activity of the Ru-Ir oxides will be related to local structure of the prepared phases based on ex-situ X-ray absorption spectroscopy. The nature of the actual synergy encountered in these systems will be further demonstrated on the operando O-K edge X-ray absorption spectra. [1] K.L. Svane, J. Rossmeisl, Angew. Chem. Int. Ed., 2022, 61, e202201146. [2] R.K. Pittkowski, D.F. Abbott, R. Nebel, S. Divanis, E. Fabbri, I. E. Castelli, T.J. Schmidt, J. Rossmeisl, P. Krtil, Electrochim. Acta, 2021, 366, 137327 Oxygen ; Oxygen evolution ; Chemistry ; Computer science ; Physical chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Fuel Cells and Related Materials
Authors: Masuma Jahan Tanjila | Mohammad Bellal Hoque | Md. Mostafizur Rahman | Md. Imran Hosen | Umma Ayman | Tanzim Hossain Oyshi
Source:  (article, 2025-12-20)
Field: Materials Science — Polymers and Plastics

Evaluation of Mechanical, Water Uptake, and Soil Degradation Performance of Gamma-Irradiated Pineapple Leaf Fiber Reinforced Polypropylene Composites This study examines the mechanical, water uptake, and soil degradation performance of pineapple leaf fiber (PALF) reinforced polypropylene (PP) composites subjected to gamma irradiation. Composites containing 40 wt.% PALF were fabricated through compression molding, and gamma doses ranging from 2.5 to 10 kGy were applied to evaluate radiation-induced modifications. Tensile, bending, and elongation properties were assessed using ASTM-standard procedures. Gamma irradiation influenced fiber–matrix interaction and produced noticeable variations in mechanical behavior. The tensile modulus improved at 7.5 kGy, whereas higher radiation levels caused a decline. Elongation at break showed a decreasing trend due to enhanced interfacial adhesion and restricted polymer mobility. Water absorption remained low (0.92–1.85%) since PP is hydrophobic, although minor uptake occurred through exposed fiber edges. Soil burial tests for four weeks demonstrated gradual weight loss (up to 8.12%), attributed to cellulose biodegradation, while PP exhibited limited deterioration. The composites preserved nearly half of their initial mechanical integrity after one month of soil exposure. The findings emphasize the future promise of PALF as an efficient reinforcement for PP and show that controlled gamma irradiation can fine-tune composite performance for sustainable engineering applications. Degradation (telecommunications) ; Fiber ; Polypropylene ; Soil water ; Composite number Natural Fiber Reinforced Composites ; Geotechnical Engineering and Soil Stabilization ; Tree Root and Stability Studies
Authors: Agnieszka Śliwińska | Aneta Pobudkowska | Maciej Malinowski | Ewa Nazaruk | Małgorzata Milner‐Krawczyk | Patrycja Wińska | Agata Juźwiak
Source: International Journal of Pharmaceutics (article, 2025-07-24)
Field: Chemistry — Spectroscopy

Sodium versus ammonium salts of a poorly water-soluble API using sparfloxacin − physicochemical and biological properties Sparfloxacin ; Chemistry ; Sodium ; Ammonium ; Water soluble ; Chromatography ; Organic chemistry ; Biochemistry Molecular Sensors and Ion Detection ; Antimicrobial Peptides and Activities ; Phenothiazines and Benzothiazines Synthesis and Activities