jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Preet Paul Singh | Gulati | Sharma | Singh | Nur | Raza | J. Singh | Shekhawat | Nisha
Source: Bulgarian Chemical Communications (article, 2025-04-15)
Field: Materials Science — Polymers and Plastics

Investigation on mechanical properties of surface treated jute-basalt fiber reinforced hybrid epoxy composites: a review Epoxy ; Fiber ; Surface (topology) ; Fibre-reinforced plastic ; Fiber-reinforced composite Natural Fiber Reinforced Composites ; Scientific and Engineering Research Topics ; Synthesis of Tetrazole Derivatives
Authors: Anna Rabe | Franz Schmidt | Shohreh Rafiezadeh | Soma Salamon | Joachim Landers | Matthias Eckhardt | Christoph Pratsch | Benedikt M. Beckmann | Felix T. Haase | David Kordus | Mauricio López Luna | Clara Rettenmaier | Thomas Götsch | Axel Knop‐Gericke | Arno Bergmann | Janis Timoshenko | Beatriz Roldán Cuenya | Oliver Gutfleisch | Mirijam Zobel | Rossitza Pentcheva | Heiko Wende | Thomas Lunkenbein | Malte Behrens
Source: Angewandte Chemie International Edition (article, 2025-10-21)
Field: Materials Science — Materials Chemistry

Metastable Crystalline Cobalt Iron Oxide Nano‐Flakes with Antiferromagnetic/Ferrimagnetic Composition Mosaicity By thermal decomposition of a crystalline hydroxycarbonate precursor with a Co:Fe ratio of 2:1, crystals with alternating ferrimagnetic and antiferromagnetic nano-domains were synthesized using a facile synthetic approach that combined bottom-up co-precipitation of the precursor with a self-assembled top-down nano-structuring during spinel formation. Due to the miscibility gap of the spinel phase diagram at this composition, a topotactic segregation into CoFe<sub>2</sub>O<sub>4</sub>-like and Co<sub>3</sub>O<sub>4</sub>-like domains takes place at 400 °C, giving rise to porous crystalline nano-flakes with spatial compositional fluctuations on a scale of approximately 5 nm. Experimental methods and density functional theory showed that the metastable nature of this interface-rich material is manifested in the unexpectedly low lattice parameter of the iron-rich domains, which can be explained by the compressive strain executed on this phase due to mosaicity. Investigations of the magnetic properties revealed an exchange bias effect, due to this unique microstructure, which is typically known for thin films or core/shell nanoparticles. Treatment at temperatures higher than 450 °C causes this microstructure to break down, the lattice strain to relax, and finally leads to properties expected for the thermodynamically stable phases according to the phase diagram. Ferrimagnetism ; Spinel ; Mosaicity ; Antiferromagnetism ; Metastability ; Phase diagram ; Solid solution ; Phase (matter) ; Annealing (glass) Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Multiferroics and related materials
Authors: Soumalya Bhattacharyya | Stephen P. Argent | Ben S. Pilgrim
Source: ChemRxiv (preprint, 2025-07-30)
Field: Chemistry — Organic Chemistry

Fluorinated twists: A pathway to a stable Pd8L16 square antiprism Within the extensive family of PdnL2n metal-organic cages, some structures are much easier to access than others. Ligands are generally constructed from planar aromatic linkers. Whilst small structures (Pd2L4 to Pd6L12) and large pseudospherical structures (≥Pd12L24) can be readily obtained from these flat aryl-based ligands, strategies to intermediate-sized structures have remained elusive as the required angle between metal-ligand coordination vectors (90°-120°) is hard to construct from the common toolkit of organic molecules. Herein, we report the Pd8L16 square antiprism as a new addition to the PdnL2n family; a structure shown as thermodynamically stable both in solution and the solid state for the first time. The ligand achieves close to the ideal angle of 105.1° needed for the square antiprism through incorporation of a perfluorobiphenyl backbone. The substantial dihedral twist induced by the fluorines diverges the coordination vectors compared to non-fluorous examples, whilst crucially maintaining ligand rigidity to avoid formation of mixtures of structures – a strategy we believe will have widespread applications in (metallo)supramolecular chemistry. Square antiprism ; Square (algebra) ; Medicine ; Mathematics ; Combinatorics ; Physics ; Geometry Supramolecular Chemistry and Complexes ; Nanocluster Synthesis and Applications ; Supramolecular Self-Assembly in Materials
Authors: Thanh-Hiep Thi Le | Pablo Gómez-Orellana | Manuel Á. Ortuño
Source: ChemPhysChem (article, 2025-01-30)
Field: Chemistry — Inorganic Chemistry

Evaluation of Semiempirical Quantum Mechanical Methods for Zr‐Based Metal–Organic Framework Catalysts Zr-based metal-organic frameworks (MOFs) are typically employed in heterogeneous catalysis due to their porosity, chemical and thermal stability, and well-defined active sites. Density functional theory (DFT) is the workhorse to compute their electronic structure; however, it becomes very costly when dealing with reaction mechanisms involving large unit cells and vast configurational spaces. Semiempirical quantum mechanical (SQM) methods appear as an alternative approach to simulate such chemical systems at low computational cost, but their feasibility to model catalysis with MOFs is still unexplored. Thus, here we present a benchmark study on UiO-66 to evaluate the performance of SQM methods (PM6, PM7, GFN1-xTB, GFN2-xTB) against hybrid DFT (M06). We evaluate defective nodes, ligand exchange reactions, barrier heights, and host-guest interactions with metal nanoclusters. Despite some caveats, GFN1-xTB on properly constrained models is the best SQM method across all studied properties. Under proper supervision, this protocol holds promise for application in exploratory high-throughput screenings of Zr-based MOF catalysts, subject to further refinement with more accurate methods. Nanoclusters ; Metal-organic framework ; Density functional theory ; Catalysis ; Materials science ; Heterogeneous catalysis ; Hybrid functional ; Quantum ; Nanotechnology ; Computational chemistry ; Chemical physics ; Chemistry ; Physical chemistry ; Physics ; Organic chemistry ; Quantum mechanics ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; X-ray Diffraction in Crystallography
Authors: H. I. Ikeri | M C Ohakwere-Eze | C T Ezeh | O K Okongwu | U D Chukwuma
Source: International Journal of Material Science and Engineering (article, 2025-04-30)
Field: Materials Science — Materials Chemistry

Modeling and Simulation of Emission Wavelength of The CdSe, CdS and ZnS Semiconductor Nanostructures for Device Applications This work focuses on the theoretical modeling and simulation of emission wavelengths in semiconductor Quantum Dots (QDs), particularly those composed of CdSe, CdS, and ZnS. The formulated model clearly demonstrates a direct quadratic dependence between the quantum dot size and its corresponding emission wavelength: as the QD size increases, the emission shifts toward longer wavelengths. In contrast, reducing the size intensifies quantum confinement effects, resulting in a wider bandgap and shorter emission wavelengths, commonly called a blue shift. The tunable emission ranges observed are approximately deep red to green for CdSe (As a result, CdSe quantum dots are widely used in optical displays due to their tunable emission across the visible spectrum), yellow to blue for CdS (These emission properties make CdS quantum dots suitable for use in visible-light LEDs, particularly in the blue-green range) and blue to ultraviolet for ZnS (As a result ZnS QDs are used in solid-state lighting for blue and ultraviolet emission and photodetectors due to their wide band gap). These optical properties stem from the discrete energy levels introduced by quantum confinement, contrary to the continuous bands in bulk semiconductors. Notably, ZnS displays the most pronounced confinement effects and emits at the shortest wavelengths among the three materials, attributed to its relatively large intrinsic bandgap, making it an excellent candidate for high-power devices and can operate at high temperatures, making them suitable for applications in harsh vicinities. Semiconductor nanostructures ; Materials science ; Optoelectronics ; Semiconductor ; Wavelength ; Nanostructure ; Nanotechnology ; Engineering physics ; Physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Semiconductor Quantum Structures and Devices
Authors: C. Aditya | C Haritha | Chinna Ayya Swamy P
Source: ChemistrySelect (article, 2025-10-31)
Field: Chemistry — Spectroscopy

Naphthalene–Hydrazine Conjugates as Efficient Chemosensors for Zn <sup>2+</sup> and Cu <sup>2+</sup> Ions: Design, Photophysics, and Sensing Mechanism Abstract Two naphthalene–hydrazine‐based Schiff base ligands, PB‐1 (bearing an anthracene moiety) and PB‐2 (bearing a triphenylamine unit), were synthesized and fully characterized by NMR and mass spectrometry. Their metal ion sensing properties were evaluated using UV–vis absorption and fluorescence spectroscopy in a 1:1 DMSO/HEPES buffer system (pH 7.4). Both probes displayed pronounced chromogenic and fluorogenic responses toward Zn 2 ⁺, demonstrating high sensitivity and selectivity, with detection limits in the nanomolar range. In contrast, only a chromogenic response was observed for Cu 2 ⁺, while no significant responses were detected with other tested metal ions, highlighting their differential sensing ability. Job's plot analysis confirmed a 2:1 ligand‐to‐metal stoichiometry for the Zn 2 ⁺ complexes, with strong binding affinities reflected in high association constants. DFT/TDDFT calculations supported these findings by showing a substantial reduction in the HOMO–LUMO energy gap upon Zn 2 ⁺ coordination, consistent with the observed photophysical changes. Importantly, Zn 2 ⁺ binding was reversible, as evidenced by fluorescence recovery after EDTA treatment, underscoring the ligands’ reusability and practical potential for real‐time Zn 2 ⁺ detection. Chromogenic ; Fluorescence ; Conjugate ; Stoichiometry ; Metal ; Triphenylamine ; Zinc ; Anthracene ; Hypsochromic shift Molecular Sensors and Ion Detection ; Analytical Chemistry and Sensors ; Metal complexes synthesis and properties
Authors: Eunwon Lee | Jianjie Bu | Sungha Hwang | Jinu Choi | Hyeongdong Jung | Yongwoo Kim | Hyokyoung Lee | Chang Hwan Kim | Jong Suk Yoo | Do Heui Kim
Source: JACS Au (article, 2025-09-04)
Field: Materials Science — Materials Chemistry

Effects of Pd/CeO<sub>2</sub> on the Abatement of Unburnt Hydrocarbon Emissions from Gasoline Vehicles during the Cold-Start Period Unburnt hydrocarbon emissions from gasoline vehicles contribute to air pollution and pose health risks, necessitating effective removal strategies. Conventional three-way catalysts (TWCs) effectively oxidize hydrocarbons to CO<sub>2</sub> at temperatures above 250 °C. However, the increasing adoption of turbocharged gasoline engines, which emit exhaust gases at significantly lower temperatures (∼300 °C versus ∼ 800 °C in conventional vehicles), has renewed concerns over hydrocarbon emissions. The primary challenge is the prolonged warm-up time of catalytic converters, during which TWCs remain largely ineffective. To address this, we developed a dual-function Pd/CeO<sub>2</sub> catalyst capable of retaining unburnt hydrocarbons through adsorption during cold start and promoting their oxidation at elevated temperatures. Propylene (C<sub>3</sub>H<sub>6</sub>), a representative short-chain olefin in gasoline exhaust, was used as a probe molecule to evaluate the catalyst's hydrocarbon abatement performance under realistic conditions. Periodic density functional theory calculations were conducted to investigate and compare C<sub>3</sub>H<sub>6</sub> oxidation pathways on pure Pd and the Pd-CeO<sub>2</sub> interface. O<sub>2</sub> dissociation was identified as the most kinetically hindered step on pure Pd, whereas OH* formation was the rate-limiting step at the Pd-CeO<sub>2</sub> interface. Consequently, the Pd surface exhibits sluggish oxidation activity, whereas the interface is prone to O-poisoning, which suppresses catalytic turnover. Interestingly, the coexistence of pure Pd and Pd-CeO<sub>2</sub> sites induces a synergistic effect mediated by intermediate spillover, which significantly enhances C<sub>3</sub>H<sub>6</sub> oxidation. Considering the simultaneous emission of C<sub>3</sub>H<sub>6</sub> and NO in gasoline exhaust, we also investigated their interaction and found a mutual inhibitory effect, with NO more strongly suppressing C<sub>3</sub>H<sub>6</sub> oxidation. This suppression is linked to high NO <sub><i>x</i></sub> * coverage at the Pd-CeO<sub>2</sub> interface, which hinders O* diffusion to the Pd surface. Our work reveals the mechanistic basis of Pd/CeO<sub>2</sub>'s dual functionality and offers a framework for designing TWCs effective at hydrocarbon abatement during cold-start in modern gasoline engines. Gasoline ; Hydrocarbon ; Period (music) ; Waste management ; Cold start (automotive) ; Environmental science ; Business ; Automotive engineering ; Environmental economics ; Natural resource economics ; Chemistry ; Engineering ; Economics ; Organic chemistry Catalytic Processes in Materials Science ; Vehicle emissions and performance ; Advanced Combustion Engine Technologies
Authors: Tobias Kirschbaum | Cornelius Daiber | Joshua A. Esteves | Bahiru Punja Benke | Frank Röminger | Sven M. Elbert | Michael Mastalerz
Source: Asian Journal of Organic Chemistry (article, 2025-04-22)
Field: Materials Science — Polymers and Plastics

Thiophene Containing Polycyclic Aromatic Hydrocarbon Monkey Saddles Abstract Negatively curved chiral polycyclic aromatic hydrocarbons (PAHs) have gained a significant amount of interest in recent years. By replacing the benzene moieties in a monkey saddle shaped PAH with thiophene units it was possible to further tune its photophysical and electrochemical properties. Additionally, the racemization barrier of these 3D PAHs was also modulated. All synthesized molecules were analyzed with regards to their optoelectronic properties and showed significantly lower optical bandgaps and much smaller half‐lives for racemization in the range of a few microseconds in comparison to the parent structure. The integrated thiophene moiety enables easy post‐functionalization, which led to the development of a wide range of substituted monkey saddles. Moreover, the monkey saddles were also applied as platforms for larger structures such as oligomers and cages. Chemistry ; Polycyclic aromatic hydrocarbon ; Thiophene ; Hydrocarbon ; Polycyclic compound ; Organic chemistry ; Environmental chemistry ; Molecule Synthesis and properties of polymers ; Chemical Synthesis and Analysis
Authors: Kai Konowski | Volodymyr Bon | Martin A. Karlsen | Martin Etter | Nadine Bönisch | Ankita De | Stefan Kaskel
Source: ChemRxiv (preprint, 2025-01-06)
Field: Chemistry — Inorganic Chemistry

Probing the limits of mechanical stability of the mesoporous Metal-Organic Framework DUT-76(Cu) by hydrocarbons physisorption Herein we investigate the interaction of the highly porous metal-organic framework DUT-76(Cu) with different C1-C4 hydrocarbons at their boiling points. During adsorption the structure appeared to simply decompose however the true process is a transition into an amorphous phase with a smaller total pore volume. We used a combination of multi cycle physisorption experiments of different hydrocarbons (methane, ethane, ethylene, propane, propylene, n-butane, 1,3-butadiene) with X-ray diffraction, SEM imaging and total scattering to investigate this transition. With this methodology we were able to gain a deep understanding of occurring phenomena on the crystal structure, the local structure as well as the macroscopic behavior of the material and recognized a stronger transition with increasing chain length, number of double bonds and adsorption/desorption cycles due to adsorption stress. These multi cycle adsorption experiments can be utilized as a semi-quantitative tool to test the mechanical stability of highly sensitive mesoporous materials. Physisorption ; Adsorption ; Mesoporous material ; Materials science ; Microporous material ; Chemical engineering ; Propane ; Metal-organic framework ; Desorption ; Amorphous solid ; Chemical physics ; Chemistry ; Composite material ; Physical chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: Érica da Costa Monção | Cristiani Viegas Brandão Grisi | Rita de Cassia Andrade da Silva | Sanierlly da Paz do Nascimento | Priscila Santos Souza | Laís Chantelle de Lima | Ângela Maria Tribuzy de Magalhães Cordeiro | A. L. Souza
Source: Packaging Technology and Science (article, 2025-12-18)
Field: Materials Science — Biomaterials

Valorization of <scp> <i>Garcinia humilis</i> </scp> Residues in Active Collagen/Starch Films for Biodegradable Packaging Applications ABSTRACT This study developed and characterized biodegradable films of collagen and starch of sweet potato incorporated with phenolic extract of Garcinia humilis residue extract (GHRE), aiming at their application as active packaging. GHRE showed a high content of total phenolics (543.69 mg GAE/g), with outstanding antioxidant activity (DPPH: 22.00 μmol TE/g, ABTS: 31.33 μmol TE/g, FRAP: 11.24 mmol FeSO₄/g), in addition to the identification of 18 phenolic compounds, with procyanidin A2 being the major compound. The films with 1.5% GHRE showed better appearance, greater elasticity and lower permeability to water vapour (2.09 × 10 −8 gH₂O.mm/m 2 .h.MPa), which favours moisture‐sensitive foods. The FTIR and XRD analyses revealed that the incorporation of GHRE promoted intermolecular interactions without altering the semicrystalline structure of the films. Thermal stability increased with GHRE addition, whereas film luminosity decreased. In addition, these films demonstrated accelerated biodegradability (&gt; 96% in 30 days), indicating strong potential for sustainability applications. These results confirm the potential of GHRE as a functional additive in antioxidant and biodegradable active packaging. Biodegradation ; Crystallinity ; Thermal stability ; Active packaging ; Starch ; Fourier transform infrared spectroscopy ; Antioxidant ; Residue (chemistry) ; Biopolymer Nanocomposite Films for Food Packaging ; Collagen: Extraction and Characterization ; Advanced Cellulose Research Studies
Authors: Chengyuan Li | Pengcheng Liu | Yue Xu | Haizeng Li | Chengchao Wang | Jingwei Chen | Lanxin Ma
Source: Advanced Materials Technologies (article, 2025-10-30)
Field: Materials Science — Polymers and Plastics

Rapidly Sunlight‐Cured Ionic Conductive Hydrogel for Flexible Electrochromic Devices and Flexible Sensors Abstract Electrochromic materials, prized for their energy efficiency and environmental adaptability, have drawn significant research attention toward energy conservation and sustainability. Conversely, traditional photocured gels face challenges such as high equipment requirements, toxic photoinitiators, and intricate preparation processes. In response, this research develops a facile method for preparing photocured conductive hydrogels, employing tungsten trioxide (WO 3 ) and molybdenum trioxide (MoO 3 ) as non‐toxic photoinitiators, such as reliance on UV equipment and toxic photoinitiators. WO 3 and MoO 3 synergistically enhance the photo‐response and curing speed, enabling rapid solidification into a conductive hydrogel under sunlight within 3 min. The resulting hydrogel demonstrates remarkable mechanical properties, including 400% elongation, self‐healing capabilities (restored conductivity within 5 min), and good water–retention, showcasing excellent performance in flexible electrochromic devices and stress sensors. The present study delves into the gel's curing mechanism, electrical and mechanical properties, and self‐healing capability, inspiring future applications in electronic devices, flexible circuits, and smart materials. Tungsten trioxide ; Electrochromism ; Molybdenum trioxide ; Electrical conductor ; Electrochromic devices ; Curing (chemistry) ; Tungsten ; Ionic bonding Transition Metal Oxide Nanomaterials ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Sebastian Senn | Jean-Marc Mörsdorf | Maria‐Sophie Bertrams | Christoph Kerzig | Joachim Ballmann
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

π-Extended diphosphonium-bridged ladder stilbenes: water-soluble fluorophores with up to eight annulated rings Diphosphapentalene-derived <i>P</i>-heterocyclic materials with two directly fused phospholes are fairly scarce, at least in comparison to their simpler congeners containing only one phosphole entity. To fill that void, π-conjugated naphtho-fused phospholo[3,2-<i>b</i>]phosphole dications were prepared <i>via in situ</i> oxidation of the corresponding diphosphines. In the case of one specific naphtho-annulation pattern, a hitherto unprecedented bis-(Δ<sup>2</sup>-phosphetene) dication was formed selectively and isolated as a colorless powder. DFT modelling studies revealed that this bis-(Δ<sup>2</sup>-phosphetenium) salt is produced <i>via</i> single electron transfer steps, while all the phospholo[3,2-<i>b</i>]phosphole salts may either be generated <i>via</i> their <i>P</i>-diylidic counterparts or <i>via</i> similar radical mechanisms. Exploiting this knowledge, the dicationic phospholo[3,2-<i>b</i>]phosphole isomer of the bis-(Δ<sup>2</sup>-phosphetenium) salt was isolated as well. In view of the high fluorescence quantum yields of these naphtho-fused phospholo[3,2-<i>b</i>]phosphole salts in aqueous solution, linearly π-extended anthraceno-fused derivatives were developed in order to bathochromically shift their emissions into the biological window. While detailed optoelectronic studies confirmed our expectations, the utmost remarkable observation is that even the anthraceno-fused materials were found to be sufficiently soluble in water, despite the fact that these fluorophores comprise up to eight fused rings. Dication ; Phosphole ; Salt (chemistry) ; Fluorescence ; Aqueous solution ; Electron transfer Synthesis and characterization of novel inorganic/organometallic compounds ; Organoboron and organosilicon chemistry ; Organophosphorus compounds synthesis