jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yue Liu (292931) | Yang Zhao (39052) | Fengfeng Ye (18023899) | Lei Liang (326409) | Tong Zhao (17215) | Zhenjie Guan (12486133) | Jierui Fu (18089728) | Jia-Peng Wang (2935083) | Xiangfu Xie (22111008) | Ruize Lu (22111011) | Cheng-Yan Xu (1551901) | Liang Zhen (1551895) | Alfred J. Meixner (49532) | Fucai Liu (1510987) | Gaoyang Gou (1410229) | Dai Zhang (102500) | Yang Li (7082)
Source: Figshare (article, 2025-08-22)
Field: Materials Science — Materials Chemistry

Determining theDipole Orientation of Second HarmonicGeneration in 3R-MoS<sub>2</sub> for Enhanced Nonlinear Susceptibility As an efficient two-dimensional nonlinear optical crystal, 3R-MoS<sub>2</sub> exhibits intrinsic bulk second-order nonlinearity with substantial second harmonic generation (SHG) due to the interfacial charge transfer induced interlayer dipole and intralayer intrinsic asymmetric dipole. However, how these dipoles determine the SHG emission dipole orientation and intensity in 3R-MoS<sub>2</sub> has not been clearly resolved. Here, we accurately determine the coexistence of in-plane and out-of-plane SHG emission dipoles in few-layer 3R-MoS<sub>2</sub> through radial-/azimuthal-polarization excitation SHG measurements and back focal plane (BFP) imaging combined with numerical simulations, where the SHG emission dipole orientation (<i>Θ</i>) in real space for 3L, 4L, 5L, and 6L 3R-MoS<sub>2</sub> is determined to be ∼8°, ∼16°, ∼20°, and ∼32°, respectively. The layer-dependent <i>Θ</i> arises from the significant decrease in SHG susceptibility <i>χ</i><sub>16</sub><sup>(2)</sup> with an increasing layer number, which weakens the contribution of the in-plane SHG emission dipole component to the overall SHG response. Moreover, by tailoring the interlayer charge transfer induced dipole <i>via</i> hydrostatic pressure, more than 1 order of magnitude enhancement of SHG susceptibility in few-layer 3R-MoS<sub>2</sub> has been achieved, which originates from the strengthened interlayer charge transfer and interfacial charge rearrangement upon compression. Our findings not only optimize phase-matching conditions via aligning the emission dipoles but also provide a strategy for fine-tuning the nonlinear optical responses in nanophotonic applications. Dipole ; Second-harmonic generation ; Excitation ; Surface second harmonic generation ; Second-harmonic imaging microscopy ; Charge (physics) ; Nonlinear optics ; Nonlinear system 2D Materials and Applications ; Spectroscopy and Quantum Chemical Studies ; Nonlinear Optical Materials Research
Authors: Zhiqian Yao | Yuxin Liu | Yong Zhang | Xueru Zhang | Yunfei Wu | Jiewu Cui | Jiaheng Wang | Yan Wang | Jiaqing Liu | Yucheng Wu
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Flaky Carbonyl Iron@Lanthanum-Doped Silica Core-Shell Composites: Synergistic Enhancement of Low-Frequency Electromagnetic Wave Absorption Lanthanum ; Materials science ; Doping ; Composite material ; Absorption (acoustics) ; Core (optical fiber) ; Shell (structure) ; Lanthanum oxide ; Inorganic chemistry ; Chemistry ; Metallurgy ; Oxide ; Optoelectronics Electromagnetic wave absorption materials ; Tribology and Wear Analysis ; Fiber-reinforced polymer composites
Authors: Emil Pituła | Dujearic-Stephane Kouao | Petr Sezemský | Ondřej Kylián | Radka Šimerová | Katarzyna Grochowska | Katarzyna Siuzdak | Vítězslav Straňák | Marcin Koba | Mateusz Śmietana
Source: Journal of Lightwave Technology (article, 2025-12-15)
Field: Materials Science — Materials Chemistry

On-Line Optical Monitoring of Titanium Dioxide Nanotubes Formation on ITO-Coated Optical Fiber and Its Label-Free Sensing Performance In recent years, advances in sensors and nanomaterials have led to the development of new biosensing approaches. Nanostructures (e.g., nanowires, nanorods, nanotubes) have demonstrated the capability to enhance sensitivity to surface interactions, for example, by enabling phenomena unique to nanomaterials or by increasing the sensor's surface area for interactions with the external medium while maintaining a possibly low device size. In this work, we report thin-walled, cylindrical titania nanotubes (titania NTs) obtained using a scalable titanium (Ti) anodization process on the surface of an optical fiber's core coated by indium tin oxide (ITO) thin film. By fine-tuning the anodization parameters, we successfully achieved an array of ordered NTs with diameters and wall thicknesses of 75 and 25 nm, respectively. Thanks to the application of an optical-fiber-based device with optically transparent and electrochemically active ITO film, both optical and electrical domains have been monitored online during the anodization process. We have identified the stages of the Ti film transition into a two-dimensional photonic-crystal-like structure. The capability for label-free sensing of the obtained device has been examined. Compared to the ITO-coated device, the refractive index sensitivity of the one with titania NTs has been improved by a factor of 2.8. The biosensing capability of the device was examined by depositing an additional Al<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>O<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> film, mimicking biolayer, onto the NT array, resulting in a spectral shift of 1.63 nm per 1 nm of added layer. The results indicate the potential of the proposed structure for label-free sensing and biosensing applications. Anodizing ; Biosensor ; Nanomaterials ; Indium tin oxide ; Titanium dioxide ; Optical fiber ; Refractive index ; Nanostructure ; Titanium ; Tin dioxide Anodic Oxide Films and Nanostructures ; TiO2 Photocatalysis and Solar Cells ; Analytical Chemistry and Sensors
Authors: Pavel, Popov
Source: Zenodo (CERN European Organization for Nuclear Research) (preprint, 2025-12-11)
Field: Chemistry — Physical and Theoretical Chemistry

Grid Physics: A Computational Geometric Unification of Fundamental Interactions Title: Grid Physics: A Computational Geometric Unification of Fundamental Interactions Description: This paper presents the Grid Physics Framework (Version 2.0), a unified theory of fundamental physics derived from the principle of Computational Optimization (ΣK → min). By modeling the physical vacuum as a discrete Face-Centered Cubic (FCC) lattice, we demonstrate that physical laws are emergent protocols of a finite computational system. Key Findings: Voxel Topology: The 12 Gauge Bosons of the Standard Model (SU(3) × SU(2) × U(1)) are decoded as the geometric degrees of freedom of a single Cubic Voxel (8 Vertices + 3 Axes + 1 Center). Mass Spectrum: We introduce the Node Square Law (M ∝ N²), which derives the masses of leptons and quarks from integer lattice excitations with >99% accuracy (including the Top Quark). Nuclear Crystallography: The atomic nucleus is redefined not as a liquid drop, but as a crystal of Alpha-particles. The "Alpha-Ladder" model calculates binding energies for isotopes from Helium to Calcium with >99.9% precision. Universal Geometric Resonance (New in v2.0): We extend the lattice logic to Condensed Matter Physics, establishing a Universal Resonance Law (N / 137 ≈ k + 0.5). This formula successfully predicts the experimental "Magic Angles" for superconductivity in Twisted Bilayer Graphene (1.08°) and Molybdenum Disulfide (3.15°), and identifies a ballistic resonance diameter for Carbon Nanotubes (3.06 nm). Fundamental Constants: The Proton-to-Electron mass ratio (μ ≈ 6π⁵) and the Inverse Fine-Structure Constant (α⁻¹ ≈ 137.036) are derived analytically as geometric properties of the lattice interface, matching CODATA values to within 0.002%. The framework resolves the fine-tuning problem by replacing arbitrary parameters with rigorous integer geometry. Update Notes (v3.0): Corrected Citing Gauge theory ; Grid ; Lattice (music) ; Degrees of freedom (physics and chemistry) ; Eigenvalues and eigenvectors ; Translational symmetry ; Reciprocal lattice Advanced Physical and Chemical Molecular Interactions ; Origins and Evolution of Life ; Cold Fusion and Nuclear Reactions
Authors: Pavel, Popov
Source: Zenodo (CERN European Organization for Nuclear Research) (preprint, 2025-12-12)
Field: Chemistry — Physical and Theoretical Chemistry

Grid Physics: A Computational Geometric Unification of Fundamental Interactions Title: Grid Physics: A Computational Geometric Unification of Fundamental Interactions Description: This paper presents the Grid Physics Framework (Version 2.0), a unified theory of fundamental physics derived from the principle of Computational Optimization (ΣK → min). By modeling the physical vacuum as a discrete Face-Centered Cubic (FCC) lattice, we demonstrate that physical laws are emergent protocols of a finite computational system. Key Findings: Voxel Topology: The 12 Gauge Bosons of the Standard Model (SU(3) × SU(2) × U(1)) are decoded as the geometric degrees of freedom of a single Cubic Voxel (8 Vertices + 3 Axes + 1 Center). Mass Spectrum: We introduce the Node Square Law (M ∝ N²), which derives the masses of leptons and quarks from integer lattice excitations with >99% accuracy (including the Top Quark). Nuclear Crystallography: The atomic nucleus is redefined not as a liquid drop, but as a crystal of Alpha-particles. The "Alpha-Ladder" model calculates binding energies for isotopes from Helium to Calcium with >99.9% precision. Universal Geometric Resonance (New in v2.0): We extend the lattice logic to Condensed Matter Physics, establishing a Universal Resonance Law (N / 137 ≈ k + 0.5). This formula successfully predicts the experimental "Magic Angles" for superconductivity in Twisted Bilayer Graphene (1.08°) and Molybdenum Disulfide (3.15°), and identifies a ballistic resonance diameter for Carbon Nanotubes (3.06 nm). Fundamental Constants: The Proton-to-Electron mass ratio (μ ≈ 6π⁵) and the Inverse Fine-Structure Constant (α⁻¹ ≈ 137.036) are derived analytically as geometric properties of the lattice interface, matching CODATA values to within 0.002%. The framework resolves the fine-tuning problem by replacing arbitrary parameters with rigorous integer geometry. Update Notes (v4.0): Reworked Argumentation Gauge theory ; Grid ; Lattice (music) ; Degrees of freedom (physics and chemistry) ; Eigenvalues and eigenvectors ; Translational symmetry ; Reciprocal lattice History and advancements in chemistry ; Cold Fusion and Nuclear Reactions ; Computational Physics and Python Applications
Authors: Pavel, Popov
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2025-12-11)
Field: Chemistry — Physical and Theoretical Chemistry

Grid Physics: A Computational Geometric Unification of Fundamental Interactions Title: Grid Physics: A Computational Geometric Unification of Fundamental Interactions Description: This paper presents the Grid Physics Framework (Version 2.0), a unified theory of fundamental physics derived from the principle of Computational Optimization (ΣK → min). By modeling the physical vacuum as a discrete Face-Centered Cubic (FCC) lattice, we demonstrate that physical laws are emergent protocols of a finite computational system. Key Findings: Voxel Topology: The 12 Gauge Bosons of the Standard Model (SU(3) × SU(2) × U(1)) are decoded as the geometric degrees of freedom of a single Cubic Voxel (8 Vertices + 3 Axes + 1 Center). Mass Spectrum: We introduce the Node Square Law (M ∝ N²), which derives the masses of leptons and quarks from integer lattice excitations with >99% accuracy (including the Top Quark). Nuclear Crystallography: The atomic nucleus is redefined not as a liquid drop, but as a crystal of Alpha-particles. The "Alpha-Ladder" model calculates binding energies for isotopes from Helium to Calcium with >99.9% precision. Universal Geometric Resonance (New in v2.0): We extend the lattice logic to Condensed Matter Physics, establishing a Universal Resonance Law (N / 137 ≈ k + 0.5). This formula successfully predicts the experimental "Magic Angles" for superconductivity in Twisted Bilayer Graphene (1.08°) and Molybdenum Disulfide (3.15°), and identifies a ballistic resonance diameter for Carbon Nanotubes (3.06 nm). Fundamental Constants: The Proton-to-Electron mass ratio (μ ≈ 6π⁵) and the Inverse Fine-Structure Constant (α⁻¹ ≈ 137.036) are derived analytically as geometric properties of the lattice interface, matching CODATA values to within 0.002%. The framework resolves the fine-tuning problem by replacing arbitrary parameters with rigorous integer geometry. Update Notes (v2.0): Added derivation of Magic Angles in Twistronics (Graphene, MoS2) and resonance analysis of Carbon Nanotubes. Gauge theory ; Grid ; Lattice (music) ; Degrees of freedom (physics and chemistry) ; Eigenvalues and eigenvectors ; Translational symmetry ; Reciprocal lattice Advanced Physical and Chemical Molecular Interactions ; Origins and Evolution of Life ; Cold Fusion and Nuclear Reactions
Authors: Ricardo C. Pereira | Marta Piñeiro | J. Sérgio Seixas de Melo
Source: Journal of Photochemistry and Photobiology A Chemistry (article, 2025-08-18)
Field: Materials Science — Materials Chemistry

Tuning fluorescence efficiency and white light emission in acridone derivatives with solvent polarity and aggregation-induced emission Three acridone-ethynylbenzoate derivatives with bromine ( BrAcBz ), diphenylamine ( DPAAcBz ) and indoline ( IndAcBz ) donor groups were synthesised, and their electronic spectral and photophysical properties were investigated in different solvents and solvent mixtures. Fluorescence emission showed a dependence on the polarity of the medium, with locally excited (LE) and intramolecular charge transfer (ICT) emission bands/states found to be dependent on the donor and acceptor ability. In the case of BrAcBz , the spectral and photophysical properties are attributed to a LE state, with the absence of a CT state and dominance of radiationless decay processes, as indicated by the constant fluorescence lifetime of approximately 1 ns. In contrast, DPAAcBz and IndAcBz exhibit higher fluorescence efficiencies, mirrored by their quantum yields and lifetimes – ranging from 7 to 22 ns for DPAAcBz and 9 to 15 ns for IndAcBz – where both compounds show competition between radiative and radiationless decay processes. TDDFT quantum chemical calculations indicate that donor substitution enhances HOMO delocalisation throughout the molecule, extending from the donor group to the ethynylbenzoate moiety. In BrAcBz , the emission mainly arises from a LE state, consistent with the small spatial separation between the HOMO and LUMO and the solvent-independent emission behaviour observed. In mixtures of THF:water, a classical AIE effect is observed for BrAcBz whereas for DPAAcBz and IndAcBz a non-classical effect is found with high fluorescence quantum yield values in THF and in high-water-content mixtures and low in between. Bi-exponential fluorescence decays were observed for the aggregates, whereas single-exponential decays were obtained in good solvents. The presence of aggregates was further confirmed by dynamic light scattering (DLS). Mixtures of BrAcBz and IndAcBz in varying proportions were fine-tuned to achieve pure white light emission (WLE). • Three N -methylacridone-based compounds were synthesised and characterized. • Fluorescence tuned by solvent polarity and aggregation behaviour. • TDDFT supports charge transfer in donor-substituted acridone compounds. • White light emission achieved by tuning mixtures of two of the compounds. Acridone ; Chemistry ; Aggregation-induced emission ; Solvent polarity ; Fluorescence ; Photochemistry ; Polarity (international relations) ; White light ; Solvent ; Organic chemistry ; Optoelectronics ; Optics ; Biochemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organic Light-Emitting Diodes Research
Authors: Peng Cheng | Xing Wei | Zhuangzhuang Dai | Yan Zhang | Yun Yang | Jian Liu | Ye Tian | Li Duan
Source: Chemical Physics (article, 2025-02-11)
Field: Materials Science — Materials Chemistry

Tunable electronic and optical properties of CdO/ZrS2 heterostructure based on first principles Chemistry ; Heterojunction ; Nanotechnology ; Optoelectronics ; Physics 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; MXene and MAX Phase Materials
Authors: Abhiroop Bhattacharya | Sylvain G. Cloutier
Source: ArXiv.org (preprint, 2025-04-30)
Field: Materials Science — Materials Chemistry

MatMMFuse: Multi-Modal Fusion model for Material Property Prediction The recent progress of using graph based encoding of crystal structures for high throughput material property prediction has been quite successful. However, using a single modality model prevents us from exploiting the advantages of an enhanced features space by combining different representations. Specifically, pre-trained Large language models(LLMs) can encode a large amount of knowledge which is beneficial for training of models. Moreover, the graph encoder is able to learn the local features while the text encoder is able to learn global information such as space group and crystal symmetry. In this work, we propose Material Multi-Modal Fusion(MatMMFuse), a fusion based model which uses a multi-head attention mechanism for the combination of structure aware embedding from the Crystal Graph Convolution Network (CGCNN) and text embeddings from the SciBERT model. We train our model in an end-to-end framework using data from the Materials Project Dataset. We show that our proposed model shows an improvement compared to the vanilla CGCNN and SciBERT model for all four key properties: formation energy, band gap, energy above hull and fermi energy. Specifically, we observe an improvement of 40% compared to the vanilla CGCNN model and 68% compared to the SciBERT model for predicting the formation energy per atom. Importantly, we demonstrate the zero shot performance of the trained model on small curated datasets of Perovskites, Chalcogenides and the Jarvis Dataset. The results show that the proposed model exhibits better zero shot performance than the individual plain vanilla CGCNN and SciBERT model. This enables researchers to deploy the model for specialized industrial applications where collection of training data is prohibitively expensive. Convolution (computer science) ; Graph ; Embedding ; Encoder ; Encoding (memory) ; Property (philosophy) ; ENCODE ; Data modeling ; Space (punctuation) Machine Learning in Materials Science ; Advanced Graph Neural Networks ; Inorganic Chemistry and Materials
Authors: Christos Panagiotopoulos (5705984) | Melpo Karamitrou (18777372) | Costas A. Charitidis (7369391) | Stamatina N. Vouyiouka (18777378)
Source: Figshare (article, 2025-09-08)
Field: Materials Science — Polymers and Plastics

Succinic Acid asa Sustainable Curing Agent for High-Performance,Rapidly Reprocessable Epoxy Vitrimers This work explores the use of succinic acid (SA) for developing a series of high-performance vitrimers with fast network rearrangement starting from a diepoxy oligomer (DGEBA). Succinic, being a short-chain biobased acid, permitted the formation of tailored epoxy vitrimers with desired properties, while its stability and crystalline nature provided curing latency. By tailoring the molar ratios of the reactive end-groups, catalyst type [Zn(acac)<sub>2</sub> or Sn(oct)<sub>2</sub>] and loading, cross-link densities, reactive moieties, and mechanical and viscoelastic properties were readily manipulated. The resulting vitrimers exhibited a densely cross-linked network (<i>T</i><sub>g</sub> ∼ 94–133 °C, <i>E</i> ∼ 2.3–3 GPa, σ<sub>max</sub> ∼ 61–68 MPa) combined with a small statistical distance between hydroxyl-ester moieties, therefore fast reprocessing/relaxation (e.g., 700 s at 160 °C), while being thermally stable (<i>T</i><sub>2%</sub> ∼ 330 °C, <i>T</i><sub>d</sub> ∼ 400 °C). All prepared vitrimers were easily reprocessable, achieving a retention of <i>E</i> even after three reprocessing cycles and 75 to 90% recovery of tensile strength (σ<sub>max</sub>). Excess epoxy allowed for homopolymerization reactions, yielding a number of nonexchangeable bonds and fewer hydroxyl moieties, which increased brittleness while suppressing creep and relaxation abilities. For the 1:0.75 vitrimer, which provided the best balance between high cross-link density and rapid relaxation, the effect of Sn(oct)<sub>2</sub> loading (0, 1, 2.5, and 5% mol) was further explored. The present study offers a fine-tuning of vitrimer properties without altering any of the formulations and/or manufacturing processes associated with typical thermosets’ production at an industrial level. Epoxy ; Succinic acid ; Curing (chemistry) ; Succinic anhydride ; Catalysis ; Stress relaxation ; Oligomer ; Ultimate tensile strength Polymer composites and self-healing ; Epoxy Resin Curing Processes ; Flame retardant materials and properties
Authors: A. Cherif | Lotfi Béji
Source: Physica B Condensed Matter (article, 2025-11-19)
Field: Materials Science — Materials Chemistry

Ultrathin Dy2O3-Coated porous silicon: Dielectrical and quantum confinement dynamics for enhanced optical and electrical properties Quantum dot ; Relaxation (psychology) ; Photoluminescence ; Photocurrent ; Dielectric ; Dielectric spectroscopy ; Conductance ; Electron ; Thermal conduction Silicon Nanostructures and Photoluminescence ; Semiconductor materials and devices ; Semiconductor materials and interfaces
Authors: Marawan Abdelwahed | Samuel Skhosane | M. Ishola | Riccardo Casati | Maurizio Vedani | Sisa Pityana | M. A. Taha
Source: Progress in Additive Manufacturing (article, 2025-09-16)
Field: Materials Science — Materials Chemistry

Microstructure evolution and properties development of in situ processed Ni–Ti alloys by laser directed energy deposition Abstract This investigation proposes a flexible technique for in situ fabrication of Ni–Ti structures using laser directed energy deposition, in which nickel and titanium powders are separately fed and melted together during laser processing. The proposed mechanism enables controlled flows of powders facilitating a fine-tuning of the desired chemical composition, when compared to the conventional use of pre-mixed feedstocks, in an endeavor toward the laser processing of pseudoelastic Ni–Ti alloys. The results highlighted the possibility of fabricating a wide range of tailored Ni–Ti compositions and microstructures, depending on the powder flow ratios. The developed alloys were classified as either Ni-rich or Ti–rich compositions, in which the Ni-rich alloys were composed of different fractions of B2-NiTi austenite, NiTi/Ni 3 Ti eutectics, and Ni 3 Ti intermetallic with a minor presence of NiTi 2 /Ni 2 Ti 4 O x . While the Ti–rich compositions were mainly dominated by NiTi austenite with a fraction of NiTi 2 /Ni 2 Ti 4 O x dendrites. Under identical laser processing parameters, the findings showed that the in situ alloyed Ni 47.6 Ti 52.4 composition exhibited a comparable microstructure and pseudoelastic behavior similar to that obtained from a laser processed pre-alloyed powder. The output of the investigation highlights the potential use of the in situ alloying mechanism as a cost-effective and flexible approach for fabricating Ni–Ti alloys with desired compositions and properties. Microstructure ; Intermetallic ; Nickel titanium ; Austenite ; Laser ; Titanium ; In situ ; Fabrication Shape Memory Alloy Transformations ; High Entropy Alloys Studies ; Additive Manufacturing Materials and Processes
Authors: Jabir Hakami | Mustafa Burak Çoban | H. Aydın | Ümit H. Kaynar | M. Sharahili | O. Madkhali | Dhowah A.E. Somaily | N. Can
Source: Journal of Luminescence (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

Structural modulation and Judd–Ofelt-guided luminescence enhancement in Eu3+-doped LiCa4O(BO3)3 via dual-alkali co-doping Photoluminescence ; Chromaticity ; Phosphor ; Luminescence ; Boron ; Orthorhombic crystal system ; Analytical Chemistry (journal) ; Ion ; Alkali metal Luminescence Properties of Advanced Materials ; Crystal Structures and Properties ; Glass properties and applications