jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: L. Vasylechko | Vasyl Hreb | Yaroslav Zhydachevskyy | Yu. Hizhnyi | A.P. Smaliuk | Vasyl Stasiv | Vitalii Stadnik | Yurii Hirskyi | Halyna Zhydachevska | Vitaliy Mykhaylyk | A. Suchocki
Source: Scientific Reports (article, 2025-10-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning of crystal structure and electronic band gap of the monoclinic Ga2O3 by simultaneous alloying with Al2O3 and In2O3 The paper presents the study of phase and structural behavior of pseudoternary compound (Ga<sub>1-x-y</sub>In<sub>x</sub>Al<sub>y</sub>)<sub>2</sub>O<sub>3</sub> with focus on the compositional cross-section where the x/y ratio is a fixed at 0.31/0.69. This specific ratio ensures that the average cation radius, equal to that of Ga<sup>3+</sup> ions, remains unchanged. Through the combination of experimental XRD studies and DFT calculations, the stability region of the monoclinic phase within the Ga<sub>2</sub>O<sub>3</sub>-Al<sub>2</sub>O<sub>3</sub>-In<sub>2</sub>O<sub>3</sub> ternary system was established. Detailed analysis of the crystal lattice parameters and unit cell volume of the monoclinic structure was carried out across a wide range of compositions. An empirical relationship was derived linking the monoclinic lattice parameters to the average ionic radius of the cations (Ga<sup>3+</sup>, Al<sup>3+</sup>, In<sup>3+</sup>) enabling prediction of lattice parameters in monoclinic (Ga<sub>1-x-y</sub>In<sub>x</sub>Al<sub>y</sub>)<sub>2</sub>O<sub>3</sub> solely from chemical composition. The experimental crystal structure studies and the electronic structure calculations suggest that in the monoclinic (Ga<sub>1-x-y</sub>In<sub>x</sub>Al<sub>y</sub>)<sub>2</sub>O<sub>3</sub> structure the tetrahedral positions of Ga1 atoms are preferentially occupied by Ga<sup>3+</sup> and Al<sup>3+</sup> cations, while the octahedral Ga2 sites accommodate a mixture of Ga<sup>3+</sup>, Al<sup>3+</sup> and In<sup>3+</sup> cations. Additionally, the presence of unidentified phase(s) was confirmed in the central region of the Ga<sub>2</sub>O<sub>3</sub>-Al<sub>2</sub>O<sub>3</sub>-In<sub>2</sub>O<sub>3</sub> triangle. Comparison of the calculated optical absorption spectra and the Tauc-plots derived from the diffuse reflectance spectra indicate that the monoclinic (Ga<sub>1-x-y</sub>In<sub>x</sub>Al<sub>y</sub>)<sub>2</sub>O<sub>3</sub> compounds have a direct band gap. Monoclinic crystal system ; Crystal structure ; Ternary operation ; Octahedron ; Ionic radius ; Band gap ; Ionic bonding ; Lattice constant Ga2O3 and related materials ; Advanced Photocatalysis Techniques ; ZnO doping and properties
Authors: Tadayuki Tokashiki | Tokiko Ohata | Shunrou Tokonami | Takashi Oda | Yusuke Nakasone | Masahide Terazima
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-29)
Field: Materials Science — Materials Chemistry

Kinetic Insights into Photoinduced Monomer–Dimer Conversion and Activation of Orange Carotenoid Protein Abstract The Orange Carotenoid Protein (OCP) is a blue-green light sensor that regulates non-photochemical quenching (NPQ) in cyanobacteria through reversible transitions between its dark-adapted (OCP O ) and light-adapted (OCP R ) states. Despite extensive studies, the detailed reaction scheme remains unclear. In this study, we examined the photo-induced reaction dynamics of OCP using size-exclusion chromatography (SEC), small-angle X-ray scattering (SAXS), and transient grating (TG) spectroscopy. We found that OCP O and OCP R exist in monomer–dimer equilibria, with OCP R forming more stable and elongated dimers. TG measurements revealed that upon photoexcitation, OCP O monomers undergo two structural transitions before associating into OCP R dimers. In contrast, OCP O dimers dissociate prior to the structural rearrangement, highlighting a fundamental difference in their reaction pathways. Moreover, dimerization was found to moderately reduce the photo-reactivity of OCP O compared to the monomer. We also found that apo-OCP readily forms heterodimers with OCP R , potentially altering reaction pathways and masking true kinetic behavior. Dimer ; Monomer ; Orange (colour) ; Chemistry ; Carotenoid ; Kinetic energy ; Photochemistry ; Biophysics ; Biochemistry ; Organic chemistry ; Food science ; Polymer ; Biology ; Physics Photochromic and Fluorescence Chemistry
Authors: Pankaj Singh Chandel | Nalin Somani | Nitin Kumar Gupta | Appurva Jain | Ali Elrashidi
Source: Journal of Composites Science (article, 2025-09-08)
Field: Materials Science — Polymers and Plastics

Development and Characterization of Hybrid Coconut-S-Glass Fiber Composites for Enhanced Mechanical and Thermal Performance Composite materials are replacing traditional metals across various industries as they offer lighter weight and affordability, as well as excellent mechanical properties. In the present work, a hybrid composite was developed by combining randomly oriented S-glass fibers and coconut fibers within an epoxy matrix by using the hand lay-up method. The laminate was prepared by using two sheets of raw coconut fiber and eight layers of 200 GSM S-glass fiber, maintaining an epoxy-to-hardener ratio of 10:1. The laminate was cured under a hydraulic press at 80 °C for two hours and then post-cured at a temperature of 100 °C for four hours. In order to assess the performance of the composites, a series of tests, including mode II interlaminar fracture toughness, tensile strength, impact resistance, and hardness, as well as thermal conductivity, were performed. SEM analysis of the fracture surfaces confirmed the combined presence of fiber pull-out and good fiber–matrix bonding, supporting the observed improvements in mechanical properties. The results indicate that the hybrid composite has clear advantages over the composites reinforced with individual fibers alone. It showed a 358% higher tensile strength, a 30% increment in impact strength, and roughly 31% better flexural strength as compared to the coconut fiber composite. In comparison to the glass fiber composite, the hybrid composite offered enhanced toughness and better thermal stability, along with lower material costs and improved sustainability due to the addition of the natural fibers. Considering the rising need for lightweight, strong, and eco-friendly materials for industries, this fabricated hybrid composite appears to be a promising option for structural applications in fields like automotive, aerospace, and construction, where reducing weight without compromising strength is essential. Ultimate tensile strength ; Flexural strength ; Composite number ; Epoxy ; Fiber ; Fracture toughness ; Toughness ; Raw material ; Glass fiber Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Electrospun Nanofibers in Biomedical Applications
Authors: N. Karthikeyan | K. Vijayalakshmi | K. Maheswari
Source: ChemistrySelect (article, 2025-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Green Plasma Technology for Converting Agricultural Residues Into High‐Performance Activated Carbon for Energy Devices Abstract In order to increase the performance of rice husk‐derived activated carbon (RHAC) in energy storage devices such as supercapacitors and aluminum‐air (Al‐air) batteries, this study explores the improvement of RHAC using atmospheric air plasma treatment. The surface features and electrochemical properties of RHAC were altered through plasma treatment. Several characterization methods, including electrochemical analysis, FE‐SEM, XRD, FTIR, and Raman spectroscopy, revealed significant increases in surface area, porosity, and functional group formation, confirming the advantages of plasma treatment. Following plasma treatment, the RHAC exhibited considerable enhancement in specific capacitance, reaching 1298 F g⁻¹, and surface hydrophilicity, with the contact angle decreasing from 113° to 67°. By combining sustainable materials with innovative modification techniques, this research contributes to the development of eco‐friendly and efficient energy storage solutions. Activated carbon ; Plasma ; Agriculture ; Carbon fibers ; Business ; Environmental science ; Chemistry ; Materials science ; Composite material ; Organic chemistry ; Physics ; Biology ; Ecology ; Adsorption Supercapacitor Materials and Fabrication ; Catalytic Processes in Materials Science ; Advancements in Battery Materials
Authors: Stefania Baronio | Michela De Col | Asha Yadav | Basant Roondhe | Valentin Mischke | Olga Resel | Davide Bidoggia | Alessandro Namar | Nikolay A. Vinogradov | Mattia Scardamaglia | Manuel Valvidares | Pierluigi Gargiani | Mirko Cinchetti | Giovanni Zamborlini | Paolo Giannozzi | Erik Vesselli
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Single atom coordination in a manganese–cobalt bi-metallic framework on graphene: geometric and electronic structures Manganese tetra-pyridyl-porphyrins are found to self-organize in an ordered monolayer on graphene. Moreover, post deposition of cobalt ad-atoms steers the geometric reordering of the layer, yielding the formation of a self-assembled bimetallic network, where both Mn and Co are tetra-coordinated with nitrogen. While manganese shifts from Mn(II) towards the +2/+3 oxidation state range, depending on the local Co concentration and not reaching a full Mn(III) configuration, pyridinic cobalt is stabilized in the rarer +1 oxidation state. The actual geometric and electronic structures of the framework are defined by lateral interactions, dominating over the weaker network-graphene bonding. Manganese ; Graphene ; Cobalt ; Monolayer ; Atom (system on chip) ; Materials science ; Metal ; Deposition (geology) ; Crystallography ; Nanotechnology ; Chemical physics ; Chemistry ; Metallurgy ; Computer science Porphyrin and Phthalocyanine Chemistry ; Surface Chemistry and Catalysis ; Electrochemical Analysis and Applications
Authors: Sangita Roopak | R. P. Sharma
Source: Scientific Reports (article, 2025-09-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A comprehensive analysis of hexagonal nanoprism for broad band tunability In the present paper, we have explored the broadband plasmonic effect in hexagonal nanoprism (HNP) in context of cost effective thin multi-junction photovoltaic devices for broad spectral response along with the surface enhanced Raman scattering (SERS) application. Optical properties have been investigated as a function of explicit sets of realistic parameters in terms of hexagonal side (10-50 nm), prism height (20-80 nm), surrounding environment (SiO<sub>2</sub>, TiO<sub>2</sub> and Si) and material composition (Au, Ag and Al) by using discrete dipole approximation. Structural anisotropy allows us to observe in plane and out of plane resonances, which is quite interesting. The presence of in-plane dipole, in-plane quadrupole, out-of-plane dipole and out-of-plane quadrupole resonance peak at 1375 nm, 1057 nm, ~ 832 nm and ~ 621 nm respectively affirms the broadband tunability for Au HNP embedded in Si matrix with hexagonal side and prism height both 50 nm. Our simulations open a wide range of opportunities for a variety of applications such as, biological and communication windows-matched plasmonic resonance that shall be helpful for photothermal therapy and detection enhancement of NIR photodetectors. In addition, prodigious value of field intensity of each excitation mode provides selective tunability for SERS. A remarkable electric field enhancement up to 159-fold in TiO<sub>2</sub>, suggesting strong potential for photocatalysis and SERS applications. Plasmon ; Dipole ; Prism ; Context (archaeology) ; Broadband ; Excitation ; Raman scattering ; Resonance (particle physics) ; Graphene Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Quantum Dots Synthesis And Properties
Authors: Nakyung Lee | Justyna Zeler | Gary A. Sojka | Eugeniusz Zych | Jakoah Brgoch
Source: Inorganic Chemistry Frontiers (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Modulating optical properties through cation substitution: composition-property relationships in MI3M<sup>III</sup>P<sub>3</sub>O<sub>9</sub>N:Eu<sup>2+</sup> (M<sup>I</sup> = Na, K; M<sup>III</sup> = Al, Ga, In) Developing phosphors with narrow photoluminescence emission peaks and high chromatic stability is significant for light-emitting diode (LED) technologies. This work studies the connection between composition, structure, and peak shape. Substitution (logic) ; Composition (language) ; Chemistry ; Crystallography ; Physics Crystal Structures and Properties ; Luminescence Properties of Advanced Materials ; Solid-state spectroscopy and crystallography
Authors: Apurba Das | Tobias Schaetz | Ulrich Warring
Source: Applied Physics Letters (article, 2025-09-15)
Field: Materials Science — Materials Chemistry

Optically assisted loading of single micro-diamonds in a Stylus trap under ambient conditions The controlled trapping of micro- to submicrometer-sized particles is crucial for fundamental research, precision metrology, and applied technologies. However, existing loading methods often rely on stochastic processes, leading to low reproducibility and limited scalability. Here, we present an optically assisted deterministic loading method for integrating charged micro- and submicrometer particles into a so-called Stylus trap with high-optical access under ambient conditions. A focused laser beam dislodges particles from a reservoir, guiding them into the trap via radiation pressure, electrostatic forces, and background air collisions. By optimizing key parameters, we achieve 95−6+2 % loading efficiency and near-linear control over the number of trapped particles. Our scalable and reproducible approach enables precise particle manipulation, bridging atomic physics techniques with applications in quantum technology, nano-mechanics, and sensing. Future developments will focus on extending the method to vacuum environments and refining charge control mechanisms for enhanced selectivity. Stylus ; Trap (plumbing) ; Bridging (networking) ; Laser ; Trapping ; Charged particle ; Optical tweezers ; Quantum optics Diamond and Carbon-based Materials Research ; Advanced Fiber Laser Technologies ; Mechanical and Optical Resonators
Authors: Benjamin J. Statham | Florian F. Mulks | Carsten Bolm
Source: Angewandte Chemie International Edition (article, 2025-06-10)
Field: Chemistry — Organic Chemistry

π‐Electron Donation at the Sulfoximidoyl Nitrogen Atom Knowledge of the physicochemical properties and the reactivity of functional groups is invaluable in organic chemistry. Although substantial understanding of properties/reactivities exists for standard functional groups, moieties which have entered the chemist's toolbox more recently are often not as well characterized. Sulfoximines constitute such a class of recently strongly promoted compounds, which nowadays have emerged as relevant molecules in an industrial context and in academic research. However, theoretical studies on the properties of the sulfoximidoyl group remain sparse. The aim of the present work was to investigate the interactions of the sulfoximidoyl nitrogen lone pairs with adjacent π-acceptor orbitals. Density functional theory-based (DFT-based) methods were employed throughout the investigation to quantify the strength of these interactions and to characterize their influence on the properties/reactivities of N-functionalized sulfoximines. Although sulfoximines are commonly characterized as electron-withdrawing, our analysis suggests a strong positive mesomeric effect of the sulfoximidoyl group at nitrogen. This effect increases the basicity and nucleophilicity of conjugated substituents at the sulfoximidoyl nitrogen atom. Nitrogen ; Atom (system on chip) ; Atomic physics ; Nitrogen atom ; Electron ; Chemistry ; Physics ; Nuclear physics ; Computer science ; Quantum mechanics ; Parallel computing Synthesis and Catalytic Reactions ; Organic Chemistry Cycloaddition Reactions ; Chemical Reactions and Mechanisms
Authors: K. P. Dixit | Don A. Gregory
Source: RSC Applied Interfaces (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Asymmetric nanocavity: from color-selective reflector to broadband near-infrared absorber A multifunctional nanocavity: RGB color reflector and broardband NIR absorber for advanced optical application. Broadband ; Reflector (photography) ; Optics ; Infrared ; Optoelectronics ; Materials science ; Physics ; Light source Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Thermal Radiation and Cooling Technologies
Authors: �. A. Shagova | Michael Seidl | Hubert Huppertz
Source: Zeitschrift für Naturforschung B (article, 2025-10-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-pressure/high-temperature syntheses of the new borate NiB <sub>6</sub> O <sub>8</sub> (OH) <sub>4</sub> Abstract Explorative high-pressure/high-temperature syntheses (9 GPa, 1,200 °C) starting from NiO and H 3 BO 3 yielded a product mixture containing single crystals of NiB 6 O 8 (OH) 4 , a new orthorhombic borate (space group Fdd 2) with the lattice parameters a = 39.097(4) Å, b = 4.3880(4) Å, c = 7.5899(8) Å, V = 1,302.1(2) Å 3 , and eight formula units per cell. This compound is the third one in the structural class of borates with the general formula M (B 6 O 9– x )(OH) 3+ x ( M = In 3+ , Sc 3+ ( x = 0), Ni 2+ ( x = 1)). The reaction product has been studied by means of powder X-ray diffraction, and an infrared spectrum of a single crystal has been recorded. Results of BLBS and CHARDI calculations are presented. Boron ; Orthorhombic crystal system ; Crystal structure ; Single crystal ; Infrared spectroscopy ; Infrared ; Product (mathematics) Crystal Structures and Properties ; High-pressure geophysics and materials ; Inorganic Chemistry and Materials
Authors: Iona I. Ivalo | Guanzhi Wu | Rory A. Cowin | Paul A. Scattergood | Tao Cheng | James D. Shipp | Igor V. Sazanovich | Dimitri Chekulaev | Julia A. Weinstein
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Effect of a peripheral substituent on the ultrafast dynamics and the rate of intersystem crossing in the charge-transfer states of platinum( <scp>ii</scp> ) acetylides Ultrafast intersystem crossing into a triplet manifold of long-lived charge-transfer states following visible-light excitation is one of the many photophysical features of transition metal complexes that make them attractive for light-harvesting applications. Yet the spin-orbit coupling alone cannot explain the vast differences in the rates of ISC observed in similar transition metal complexes, ranging from sub-100 fs to tens or even hundreds of picoseconds. Here, we investigate how the rate of intersystem crossing and overall excited state dynamics of the two seemingly similar Pt(II) donor-acceptor molecules, Cl-Pt(PBu<sub>3</sub>)<sub>2</sub>-CC-NAP(X), where NAP = naphthalimide, are affected by peripheral changes to the acceptor. The dynamics of the systems was examined using ultrafast broadband fluorescence upconversion spectroscopy (FLUPs), femto-to-microsecond time-resolved infrared spectroscopy (TRIR), and electronic transient absorption spectroscopy (TA). Direct determination of the rate of ISC using FLUPs demonstrated that a change of the N-substituents "X" of the naphthalimide acceptor from an alkyl chain to the aromatic 4-(C(O)OMe)-Ph- group with an IR-active, electron-withdrawing substituent leads to a significant (30%) increase in the rate of intersystem crossing. The contributing factors to such an acceleration are proposed to be a decrease in the energy gap between the singlet charge-transfer state and the triplet manifold, and additional low-frequency vibrational modes associated with the phenyl-ester functional group which may act to promote intersystem crossing. Furthermore, expanding the range of the TRIR measurements into the microsecond timescale using synchronised picosecond excitation and a broad-band mid-IR femtosecond probe allowed us to directly obtain the signatures of long-lived excited states in the mid-IR region, thereby establishing that the final excited state populated in both cases is localised primarily on the acceptor ligand. Overall, this work highlights how the rates of excited state interconversion can be modulated by a seemingly benign peripheral modification. Intersystem crossing ; Ultrafast laser spectroscopy ; Excited state ; Internal conversion ; Singlet fission ; Spectroscopy ; Singlet state ; Photon upconversion ; Triplet state Photochemistry and Electron Transfer Studies ; Organic Light-Emitting Diodes Research ; Nonlinear Optical Materials Studies
Authors: Dianta Ginting | Hadi Pronoto | Nurato | Kontan Tarigan | Sagir Alva | Muhamad Fitri | Dwi Nanto | Ai Nurlaela | Mashadi Mashadi | YUNASFI YUNASFI | Toto Sudiro | Jumril Yunas | Jong‐Soo Rhyee
Source: Materials (article, 2025-07-09)
Field: Materials Science — Materials Chemistry

Engineering Ultra-Low Thermal Conductivity in (Pb0.8Ge0.2Te)0.95-x(PbSe)0.05(PbS)x Quaternary Lead Chalcogenides Through PbS-Induced Phase Segregation The shortage of tellurium and toxicity of lead are major obstacles to scaling mid-temperature thermoelectric generators. We engineer quaternary lead chalcogenides with composition (Pb<sub>0.8</sub>Ge<sub>0.2</sub>Te)<sub>0.95-</sub><i><sub>x</sub></i>(PbSe)<sub>0.05</sub>(PbS)<i><sub>x</sub></i> (0 ≤ <i>x</i> ≤ 0.25), where Pb is lead, Ge is germanium, Te is tellurium, Se is selenium, S is sulfur, and <i>x</i> denotes the molar fraction of lead sulfide (PbS). The primary novelty lies in achieving ultra-low thermal conductivity through controlled phase segregation induced by systematic PbS incorporation. X-ray diffraction analysis reveals single-phase solid solutions up to <i>x</i> ≈ 0.10, with secondary PbS precipitates forming beyond this threshold. These PbS-rich phases create hierarchical microstructures that scatter phonons across multiple length scales, suppressing total thermal conductivity to 0.6 Wm<sup>-1</sup>K<sup>-1</sup> at <i>x</i> = 0.15-approximately 84% lower than pristine lead telluride (PbTe) and approaching glass-like thermal conductivity values. Electrical transport measurements demonstrate sulfur's role as an electron donor, enabling carrier-type control from p-type to n-type conduction. Despite moderate electrical power factors, the optimized composition (<i>x</i> = 0.20) achieves a peak dimensionless figure of merit <i>ZT</i> ≈ 0.34 at 650 K. This work demonstrates an effective strategy for tellurium-lean, lead-reduced thermoelectric materials through sulfur-induced phase segregation, providing practical design guidelines for sustainable waste heat recovery applications. Materials science ; Phase (matter) ; Thermal conductivity ; Conductivity ; Lead (geology) ; Chemistry ; Composite material ; Physical chemistry ; Geology Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Perfectionism, Procrastination, Anxiety Studies