jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: David A. Poole | Bo Zhang | Eduard O. Bobylev | Simon Mathew | Joost N. H. Reek
Source: Chemistry - A European Journal (article, 2025-11-04)
Field: Chemistry — Organic Chemistry

Reduced‐Symmetry Homoleptic Pd <sub>2</sub> L <sub>4</sub> Cages Stabilized by Noncovalent π‐Interactions Low symmetry molecular cages are synthetically challenging yet may have important applications. Symmetry in coordination cages is typically broken by repulsive design leveraging steric clashes, geometric mismatches, or orthogonal ligands. Here, we demonstrate a contrasting strategy exploiting attractive π-interactions from a sole symmetric bipyridyl ligand L<sup>F</sup> bearing an endohedrally-pendant pentafluorobenzyl ether to guide the self-assembly of low-symmetry, homoleptic cages. Ligand L<sup>F</sup> formed lantern-type Pd<sub>2</sub>L<sub>4</sub> cages that adopt a single, low-symmetry conformer-stabilized by both π-stacking and tetrafluoroborate encapsulation-demonstrated by crystallographic and spectroscopic characterization. Cage assembly with L<sup>F</sup> contrasted the control assembly lacking fluorination (L<sup>H</sup>), which formed dynamic, less-defined structures, underscoring the essential role of π-interactions in both structural selection and kinetic stability. These findings introduce a new design paradigm: using minimal, attractive forces to direct symmetry and dynamics of supramolecular architectures. Homoleptic ; Steric effects ; Supramolecular chemistry ; Ligand (biochemistry) ; Symmetry (geometry) ; Tetrafluoroborate ; Non-covalent interactions ; Cage Supramolecular Chemistry and Complexes ; Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Åsa Jerlhagen | Korneliya Gordeyeva | Martina Cattaruzza | Luca Brandt | Benedikt Sochor | Sarathlal Koyiloth Vayalil | Stephan V. Roth | Lars Wågberg | Eva Malmström
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Biomaterials

Decoding in-plane orientation in cellulose nanopapers hybridized with tailored polymeric nanoparticles Biobased cellulose nanofibrils (CNFs) constitute important building blocks for biomimetic, nanostructured materials, and considerable potential exists in their hybridization with tailorable polymeric nanoparticles. CNFs naturally assemble into oriented, fibrillar structures in their cross-section. This work shows that polymeric nanoparticle additives have the potential to increase or decrease orientation of these cellulose structures, which allows the control of bulk mechanical properties. Small amounts of these additives (<1 wt%) are shown to promote the alignment of CNFs, and the particle size is found to determine a tailorable maximum feature size which can be modified. Herein, X-ray scattering allows for the quantification of orientation at different length scales. This newly developed method of measuring cross-sectional orientation allows for understanding the influence of nanoparticle characteristics on the CNF network structure at different length scales in hybrid cellulose-nanoparticle materials, where previously quantitative description has been lacking. It thus constitutes an important foundation for further development and understanding of nanocellulose materials on the level of their nanoscale building blocks and their interactions, which in turn are decisive for their macroscopic properties. Cellulose ; Materials science ; Nanoparticle ; Orientation (vector space) ; Decoding methods ; Nanotechnology ; Chemical engineering ; Computer science ; Telecommunications Advanced Cellulose Research Studies
Authors: Tom Muenster | Theo M. Jenk | Anja Eichler | Geunwoo Lee | Margit Schwikowski
Source: Journal of Analytical Atomic Spectrometry (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Performance of ICP-TOF-MS for ultra-trace element analyses in ice cores Ice cores serve as unique paleo-archives allowing access to long-term records of trace elements, which are important for our understanding of global biogeochemical cycles and air pollution. However, analysis of trace elements in ice cores is a challenge, because of very low concentration levels and their presence in dissolved and particulate form. The commonly used and well-established technique for analysis of trace elements in ice cores is inductively coupled plasma sector field mass spectrometry (ICP-SF-MS). Recently, inductively coupled plasma time of flight mass spectrometry (ICP-TOF-MS) was introduced as a new, promising technique. Due to its fast acquisition time for the near-full mass spectral range, it allows for the detection of short transient signals, offering the opportunity to determine the elemental composition of single particles. In this study, the performance of this new technique for analyzing total trace element concentrations was tested and compared to the one established in the field of ice core research. The focus was on sensitivity, precision, and optimization of sample preparation in sections from two ice cores (Colle Gnifetti, Cerro Negro), characterized by different impurity levels. The performance of the ICP-TOF-MS was excellent for the investigated trace elements within the nominal mass range from 23 to 238, except for <sup>45</sup>Sc because of insufficiently resolved mass interferences. This is very promising for many applications in ice core research, especially in view of the great benefit to analyze single particles simultaneously in the same sample. Inductively coupled plasma mass spectrometry ; Ice core ; Trace element ; Mass spectrometry ; Inductively coupled plasma ; TRACE (psycholinguistics) ; Biogeochemical cycle ; Analytical Chemistry (journal) Analytical chemistry methods development ; Geology and Paleoclimatology Research ; Nuclear Physics and Applications
Authors: Enrique A. Mejia | John M. Woods | Ashok Adhikari | Charanpreet Singh | Takashi Taniguchi | Kenji Watanabe | Valentina Bisogni | Zdeněk Sofer | Jonathan Pelliciari | Gabriele Grosso
Source: The Journal of Physical Chemistry C (article, 2025-01-16)
Field: Materials Science — Materials Chemistry

Dynamic Interplay of Nonlocal Recombination Pathways in Quantum Emitters in Hexagonal Boron Nitride Optically active defects in wide bandgap materials play a central role in several emerging applications in quantum information and sensing as they allow for manipulating and harvesting the internal degrees of freedom of single electrons with optical means. Interactions among defect states and with the surrounding environment represent a crucial feature for sensing but can severely hamper the coherence of the quantum states and prevent an efficient integration with photonic architectures due to unpredictable spectral instability. Understanding and controlling defect interactions would mitigate the effects of spectral instabilities and enable quantum applications based on long-range interactions. Here, we investigate the photoluminescence spectral dynamics of quantum emitters in defective hexagonal boron nitride (hBN), a material whose emission spectrum notoriously displays spectral wandering and diffusion, and we identify several optical transitions with discrete energy jumps. We associate the spectral jumps with the interplay amid competing recombination pathways available to the defect states in a process like donor-acceptor-pairs (DAP). The discrete spectral jumps observed in the emission spectrum of hBN arise from interactions between the harmonic states of nitrogen π orbitals of delocalized defects, and their energies can be ascribed to a DAP-like transition sequence. Our results allow mapping of the defect geometry in an hBN lattice, setting the basis for mitigating the effects of spectral jumping in this platform and paving the way toward using the long-range interaction of defect ensembles for quantum technology. Delocalized electron ; Photoluminescence ; Quantum ; Atomic orbital ; Quantum dot ; Physics ; Materials science ; Electron ; Chemical physics ; Optoelectronics ; Quantum mechanics Diamond and Carbon-based Materials Research ; Advanced Fiber Laser Technologies ; Graphene research and applications
Authors: K.P. Vijayakumar | R. Yoga Indra Eniya | B. Vigneashwari
Source: Asian Journal of Chemistry (article, 2025-06-30)
Field: Materials Science — Materials Chemistry

Investigation of Structural, Optical and Luminescent Properties of Zinc Sulfide Quantum Dots under the Influence of Acoustic Shockwaves Zinc sulfide (ZnS) is a promising semiconducting material with its applications in optoelectronics and solar cell technologies. In this research, ZnS QDs were synthesized by co-precipitation technique. The powder X-ray diffraction analysis and high-resolution transmission electron microscopy (HRTEM) revealed that as-synthesized ZnS possess a cubic structure in the quantum dot (QD) regime. Furthermore, the compositional purity of as-prepared sample were analyzed using energy dispersive X-ray Analysis (EDAX). The prepared material was exposed to acoustic shockwaves in a series of 200 and 400 shock pulses using a semi-automatic Reddy tube, an instrument manufactured indigenously to generate acoustic shockwaves having a Mach number of 1.5, a transient temperature and pressure of 520 K and 0.59 MPa. The experimental findings of the present work state that ZnS QDs with a cubic structure are studied under the acoustic shockwave-treated conditions and the effect of high-pressure created on the structural parameters was systematically studied using the PXRD technique. The optical properties were studied using UV-Vis DRS analysis shows a noticeable shift in the absorption wavelength along with the tunable optical band gap energy (Eg). The photoluminescence (PL) spectra showed an increase in the PL intensity at 400 shock-loaded conditions, demonstrating the improved crystallinity and reduction in defects. Finally, the structure-property relationship of ZnS with respect to the strength of shockwave exposure was discussed in detail. The obtained experimental results suggest that ZnS QDs can be suitable for optoelectronics, luminescent devices and durable shockwave-resistant solar energy harvesting systems. Chemistry ; Quantum dot ; Zinc sulfide ; Luminescence ; Zinc ; Sulfide ; Nanotechnology ; Optoelectronics ; Organic chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Optical properties and cooling technologies in crystalline materials
Authors: Daniel Kocsi | Harsha Sathyan | K. Eszter Borbas
Source: European Journal of Inorganic Chemistry (article, 2025-02-21)
Field: Materials Science — Materials Chemistry

Luminescent Lanthanide Complexes with Fluorinated Heterocycles as Light‐Harvesting Antennae Abstract Luminescent lanthanide complexes with two types of macrocyclic metal binding sites (tetraazacyclododecane‐1,4,7‐triacetic acid (do3a) and 1,4,7‐triazacyclononane (tacn)) were synthesized. The complexes carry fluorine‐ or trifluoromethyl‐substituted carbostyril heterocycles as light‐harvesting antennae; the key 7‐amino‐3‐trifluoromethylcarbostyril and 7‐amino‐4‐fluorocarbostyril building blocks were accessed from simple starting materials. Lanthanide complexes were characterized by paramagnetic 1 H NMR spectroscopy (Eu(III) complexes), and UV‐Vis absorption and emission spectroscopy. Antenna models were also studied with cyclic voltammetry. The position of the F/CF 3 ‐substitution had a significant impact on the emission properties of the complexes. Further emitter optimization was possible by varying the macrocycle structure and the linker between the macrocycle and the antenna. The most emissive Tb(III) complex was based on a do3a framework linked via a secondary amide to a 7‐amino‐4‐fluorocarbostyril antenna (43 % luminescence quantum yield), for Eu(III) the highest quantum yield (13 %) was obtained with a 7‐amino‐4‐trifluoromethylcarbostyril antenna attached to a tacn macrocycle via a tertiary amide. Dy(III) and Sm(III) luminescence was also sensitized by the new antennae. The quantum yields of the Sm(III) emitters were similar irrespective of substitution pattern, while those of the Dy(III) complexes varied by 10‐fold. Chemistry ; Lanthanide ; Luminescence ; Photochemistry ; Inorganic chemistry ; Nanotechnology ; Organic chemistry ; Ion ; Optoelectronics Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Luminescence and Fluorescent Materials
Authors: Emmanuel Sey | Zoheir Farhat | Ali Nasiri
Source: Corrosion and Materials Degradation (article, 2025-07-02)
Field: Materials Science — Metals and Alloys

A Comparative Study of the Tensile Behavior of Wrought 44W Steel, Monel 400, 304L Stainless Steel, and Arc-Directed Energy Deposited 308L Stainless Steel in Simulated Hydrogen Environments This study investigates the tensile behaviors of wrought 44W steel, Monel 400, 304L austenitic stainless steel, and arc-directed energy deposited (arc-DED) 308L austenitic stainless steel under simulated hydrogen environments to evaluate their endurance to hydrogen embrittlement (HE). The specimens were subjected to cathodic hydrogen charging in an alkaline solution, followed by uniaxial tensile testing at a strain rate of 0.2 min−1. Based on measurements of elongation and toughness, the resistance to HE was ranked as follows: 304L stainless steel &gt; Monel 400 &gt; arc-DED 308L stainless steel &gt; 44W steel. Notably, no significant changes were observed in the yield strengths, ultimate tensile strengths, or elastic modulus of 304L austenitic stainless steel, Monel 400, and 44W steel across all the levels of hydrogenation. However, the arc-DED 308L stainless steel exhibited a slight increase in these properties, attributed to its unique microstructural characteristics and strengthening mechanisms inherent to additive manufacturing processes. These outcomes contribute to a better understanding of the mechanical performance and suitability of these structural alloys in hydrogen-rich environments, highlighting the superior HE resistance of 304L stainless steel and Monel 400 for such applications. Monel ; Materials science ; Metallurgy ; Ultimate tensile strength ; Hydrogen ; Arc (geometry) ; Alloy ; Engineering ; Mechanical engineering Hydrogen embrittlement and corrosion behaviors in metals ; Welding Techniques and Residual Stresses ; Microstructure and Mechanical Properties of Steels
Authors: Nicolas Claus | Sébastien Pairis | Olivier Leynaud | D. Bourgault
Source: Journal of Magnetism and Magnetic Materials (article, 2025-09-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring Fe-V-Ta-Al Heusler thin films: thermoelectric properties and Anomalous Hall effect for spintronics applications Seebeck coefficient ; Ferromagnetism ; Hall effect ; Thermoelectric effect ; Thin film ; Electrical resistivity and conductivity ; Magnetoresistance ; Spintronics ; Scattering Heusler alloys: electronic and magnetic properties ; Shape Memory Alloy Transformations ; Magnetic properties of thin films
Authors: Changlin Zhou | Leslie R. Arias‐Aranda | Gerardo Salinas | Laurent Bouffier | Zonghua Wang | Alexander Kuhn | Nešo Šojić
Source: ChemElectroChem (article, 2025-02-21)
Field: Chemistry — Electrochemistry

ECL‐Based Readout of Electric Field‐Induced Fine‐Tuning of Redox Activity Abstract Magnesium, a highly reactive alkaline earth metal, acts spontaneously as a strong reducing agent. In this work, the redox reactivity of Mg is fine‐tuned selectively in a wireless manner by means of bipolar electrochemistry (BE). This is demonstrated by mapping the spatial electroactivity of Mg via the electrochemiluminescence (ECL) emission of the Ru(bpy) 3 2+ /S 2 O 8 2− system. Asymmetric ECL patterns are obtained by controlling the applied external electric field. The ECL intensity is increased by up to approximately 80 % at the cathodic extremity whereas a 50 % decrease is observed at the anodic side of a bipolar electrode. Additionally, the influence of the spatial distribution of the electric field on the reactivity of Mg and its concomitant ECL emission is evaluated, producing complex luminescent patterns. These findings, illustrate the wireless modulation of redox reactivity by BE. Redox ; Electric field ; Field (mathematics) ; Materials science ; Optoelectronics ; Physics ; Chemistry ; Inorganic chemistry ; Mathematics ; Quantum mechanics Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Advanced Chemical Sensor Technologies
Authors: Olakunle Akinola | Nicholas B. Borotto
Source: ChemRxiv (preprint, 2025-05-14)
Field: Chemistry — Spectroscopy

Collision-Induced Unfolding of High-m/z Native-like Protein Ions within a Trapped Ion Mobility Spectrometer Native mass spectrometry (nMS) is a powerful tool for the characterization of proteins and protein-ligand complexes. By coupling nMS with ion mobility spectrometry (IMS), and collisional activation, insights into protein conformation and stability can be rapidly obtained. Originally incapable of this workflow, recent work enabled this collision-induced unfolding (CIU) workflow on commercially available Bruker timsTOF instruments. This early work, however, faced challenges in transmit-ting larger proteins and only sought to unfold small proteins up to 29 kDa. In this study, we continue the development of this technique and optimized instrument settings, enabling the ionization and transmission of proteins up to 8,000 Th, and successfully unfolded proteins such as superoxide dismutase, β -lactoglobulin, and ovalbumin on a timsTOF. When this TIMS activation technique is applied large protein ions however, limited unfolding was observed for bovine serum albumin and no unfolding was observed for immunoglobulin G. Ion ; Ion-mobility spectrometry ; Collision ; Spectrometer ; Physics ; Atomic physics ; Chemistry ; Materials science ; Computer science ; Optics ; Computer security Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Microfluidic and Capillary Electrophoresis Applications
Authors: Heba Abdel-Hafeez Mohamed | Marwa Noureldin | Asmaa A. El‐Zaher | Sally Tarek Mahmoud
Source: Future Journal of Pharmaceutical Sciences (article, 2025-06-03)
Field: Chemistry — Analytical Chemistry

Development of an eco-friendly UPLC method for simultaneous quantification of six selected phosphodiesterase-5 inhibitors and serotonin reuptake inhibitors in pharmaceutical formulations and adulterated food using a quality by design approach Abstract This study introduces an innovative, environmentally sustainable ultra-performance liquid chromatography (UPLC) method with UV detection for the concurrent quantification of six clinically relevant pharmaceuticals—vardenafil, avanafil, sildenafil, dapoxetine, duloxetine, and tadalafil—frequently employed in the management of erectile dysfunction and premature ejaculation. This study employs quality by design (QbD) concepts to optimize chromatographic settings, assuring good selectivity, precision, and resilience, while conforming to green analytical chemistry standards, in contrast to previously published approaches. A face-centered composite design was utilized to systematically optimize critical parameters, resulting in effective separation using a reversed-phase C18 column, an acetate buffer (pH 3), and a mobile phase composed of buffer and methanol (72.5:27.5, v/v) at a flow rate of 0.5 mL/min. The new approach exhibited significant sensitivity and robustness in pharmaceutical dosage forms and contaminated food samples, especially in identifying illicit sildenafil and tadalafil adulteration in honey-based products. The proposed approach was thoroughly validated in accordance with ICH principles, satisfying analytical performance criteria for linearity, precision, accuracy, and robustness. The method's environmental impact was assessed using AGREE metrics, validating its adherence to green analytical chemistry standards. This approach, characterized by its swift analysis time, low solvent usage, and exceptional separation efficiency, serves as a significant analytical instrument for quality control laboratories, pharmaceutical analysis, and food safety monitoring. Serotonin ; Phosphodiesterase ; Pharmacology ; Chemistry ; Quality by Design ; Medicine ; Enzyme ; Biochemistry Analytical Methods in Pharmaceuticals ; Pharmaceutical Quality and Counterfeiting ; Pharmacological Effects and Assays
Authors: Yazan Al-Zain | Masanari Sakato | Akiko Yamamoto | Jihad Alajlouni | Mousa A. Al‐Abbadi | Abdelkarim Aloweidi | Hee Young Kim
Source: Journal of Materials Research and Technology (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Balancing strength, modulus, and biocompatibility in a novel oxygen-containing β-type titanium alloy Reducing the elastic-modulus mismatch between metallic implants and cortical bone remains a central challenge in orthopedic materials design. We report the development and evaluation of an oxygen-containing β-type titanium alloy, Ti–12Zr–6Nb–2Mo–2Sn–1.2O, engineered to combine high strength, ultralow modulus, and excellent biological performance. The oxygen was added to suppress the martensitic transformation and increase the strength of the Ti–12Zr–6Nb–2Mo–2Sn alloy. X-ray diffraction confirmed single-phase β stability without martensitic transformation across annealing treatments (1173 K, 60 s–1.8 ks). Texture and EBSD analyses revealed progressive weakening of the {110}⟨001⟩ with recovery and recrystallization. Tensile tests showed tunable responses: a favorable balance of low modulus (41 GPa) and high strength (>1000 MPa) at short annealing times, and increased ductility after prolonged annealing. Surface characterization indicated similar wettability and moderate roughness compared with cp-Ti; electrochemical tests confirmed stable passive-film formation and corrosion resistance. In vitro assays revealed enhanced fibroblast proliferation but reduced osteoblast adhesion relative to cp-Ti, indicating cell-type-dependent interactions. In vivo subcutaneous implantation in rats demonstrated tissue compatibility comparable to cp-Ti, with mild inflammation, successful regeneration, and normal hematopoiesis, albeit with slightly higher mast-cell degranulation. Collectively, Ti–12Zr–6Nb–2Mo–2Sn–1.2O is a promising low-modulus β-Ti alloy for load-bearing orthopedic implants; oxygen addition synergistically stabilizes the β phase and enhances mechanical performance while maintaining biocompatibility. Biocompatibility ; Titanium alloy ; Annealing (glass) ; Ultimate tensile strength ; Alloy ; Titanium ; Corrosion ; Wetting Titanium Alloys Microstructure and Properties ; Bone Tissue Engineering Materials ; Magnesium Alloys: Properties and Applications