jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shaolong Min | You Li | Zhaojun Qu | Mingyan Liu | Yibin Zhao | Hongqian Zheng | Chengxi Huang | Erjun Kan | Yi Wan
Source: Journal of Applied Physics (article, 2025-01-09)
Field: Materials Science — Materials Chemistry

Room-temperature ferromagnetism of chromium-doped molybdenum disulfide synthesized via chemical vapor deposition Two-dimensional (2D) magnetic materials offer promising prospects for applications in magnetic storage and spin field-effect transistors. However, the inherently low Curie temperatures of intrinsic 2D ferromagnetic semiconductor materials pose significant limitations on their practical device applications. An effective approach to achieving room-temperature ferromagnetism involves doping non-magnetic semiconductors with specific magnetic atoms. Here, we present the room-temperature ferromagnetism of chromium (Cr)-doped molybdenum disulfide (MoS2) nanosheets synthesized through chemical vapor deposition. The magnetic hysteresis loops, recorded across a temperature span of 10–300 K, underscore the remarkable stability of their magnetic attributes. To gain deeper microscopic insights into the magnetic properties of Cr-doped MoS2, we conducted first-principles calculations, which further validated our experimental findings. This research underscores a promising pathway for the development of 2D ferromagnetic materials with broad application potential in magnetic storage and spin field-effect transistors. Ferromagnetism ; Magnetic semiconductor ; Materials science ; Curie temperature ; Molybdenum disulfide ; Chemical vapor deposition ; Doping ; Magnetic hysteresis ; Hysteresis ; Condensed matter physics ; Magnetism ; Semiconductor ; Chromium ; Magnetic field ; Magnetization ; Nanotechnology ; Optoelectronics ; Metallurgy ; Physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Ferroelectric and Negative Capacitance Devices
Authors: Nisha Yadav | S. S. V. Ramasastry
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Creating skeletal complexity through an interrupted Corey–Chaykovsky reaction of activated alkynes We present the first interrupted Corey-Chaykovsky reaction of α,β-ynones by intercepting the zwitterionic intermediates that prevail during the addition of the Corey-Chaykovsky reagent to activated alkynes. This cascade transformation uncovers a novel mechanistic feature and leverages it to construct complex polycyclic molecular architectures featuring three new carbon-carbon bonds, four new carbo- and heterocycles and four contiguous stereocenters, two of which are quaternary carbons, all in a single-pot operation. Additionally, we demonstrate the synthetic utility of these otherwise unprecedented molecules. Reagent ; Chemistry ; Cascade ; Transformation (genetics) ; Organic chemistry ; Medicinal chemistry ; Combinatorial chemistry ; Chromatography ; Biochemistry Chemical synthesis and alkaloids ; Catalytic Alkyne Reactions ; Asymmetric Synthesis and Catalysis
Authors: Se-Hyeon Choi | Il‐Ho Kim
Source: Inorganics (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

Eskebornite CuFeSe2: Solid-State Synthesis and Thermoelectric Properties Eskebornite (CuFeSe2), a member of the I–III–VI2 ternary semiconductor family, was explored in this study as a potential thermoelectric material, offering new insights into its synthesis, structural characteristics, and transport behavior. Structurally analogous to chalcopyrite (CuFeS2)—an extensively studied antiferromagnetic semiconductor—eskebornite remains relatively underexplored, particularly regarding its solid-state synthesis and thermoelectric performance. To address this gap, pure eskebornite was synthesized via mechanical alloying followed by hot pressing, a method that enables the fine control of its phase composition and microstructural features. The synthesized undoped CuFeSe2 exhibited p-type nondegenerate semiconducting behavior, with electrical conductivity increasing monotonically over the temperature range of 323–623 K, indicative of thermally activated carrier transport. Simultaneously, a decreasing trend in thermal conductivity with temperature was observed, likely resulting from intensified phonon scattering, which serves to suppress heat transport and enhance the thermoelectric efficiency by maintaining a thermal gradient across the material. A peak in the Seebeck coefficient occurred between 473 and 523 K, suggesting the onset of intrinsic carrier excitation and a transition in dominant carrier transport mechanisms. The material exhibited a maximum power factor of 1.55 μWm−1K−2, while the dimensionless thermoelectric figure of merit (ZT) reached a peak value of 0.37 × 10−3 at 523 K. Although the ZT remains low, these results underscore the potential of eskebornite as a thermoelectric candidate, with substantial room for optimization through chemical doping, microstructural engineering, or nanostructuring approaches to enhance the carrier mobility and reduce the lattice thermal conductivity. Solid-state ; Thermoelectric effect ; Materials science ; Thermoelectric materials ; Thermodynamics ; Engineering physics ; Physics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Heusler alloys: electronic and magnetic properties
Authors: Gabriela Mijas | Anke Golla | Remedios Prieto | F. Cano | Inés Algaba | Marta Riba‐Moliner | D. Cayuela
Source: Cellulose (article, 2025-05-01)
Field: Materials Science — Polymers and Plastics

Valorization of the agricultural industrial hemp by-products for textile applications: assessment of their spinning potential through mechanical-chemical cottonization Abstract This research focused on establishing the spinning potential of non-textile hemp by using mechanical-chemical cottonization. The raw material used was an agricultural residue that is mainly employed for paper manufacturing. These fibers were subjected to an alkaline chemical treatment followed by an oxidizing treatment (H 2 O 2 ) to reduce non-cellulosic components. Subsequently, a mechanical process was carried out to increase fiber elementarization and obtain suitable slivers for spinning. The potential of open-end rotor spinning was evaluated for both the 100% treated hemp and blends of 25% hemp/75% cotton. The selection criteria included a low reduction of the degree of cellulose polymerization, a low mass loss during the process, an appropriate tensile strength of the resulting yarns, an absence of breakage during spinning, and a low twist. The hemp treated with a high level of H 2 O 2 stabilizer, according to the established experimental design for the oxidizing process, exhibited superior performance when blended with cotton and spun with a count of 40 tex and a twist coefficient (α m ) of 170. These outcomes are of industrial interest for the production of fine yarns because they can be easily implemented using existing machinery devoted to processing cotton. Furthermore, it contributes to the circular economy within the textile industry by adding value to a waste material that can serve as an alternative source of more environmentally friendly cellulosic fibers. Graphical abstract Textile ; Spinning ; Agriculture ; Pulp and paper industry ; Textile industry ; Materials science ; Polymer science ; Composite material ; Biochemical engineering ; Engineering ; Biology Natural Fiber Reinforced Composites ; Textile materials and evaluations
Authors: Mehdi Khiadani | Ensiyeh Taheri | Veena Bobade | Ali Fatehizadeh
Source: npj Clean Water (article, 2025-09-29)
Field: Materials Science — Materials Chemistry

Enhanced degradation of triclosan using aerated hydrodynamic cavitation: turbulence-based modelling and economic evaluation Pharmaceutical and personal care product (PPCP)-contaminated wastewater, particularly with triclosan (TCS), poses a significant environmental concern due to TCS persistence, ecotoxicity, and endocrine-disrupting effects, necessitating the development of efficient and sustainable remediation technologies. In this study, the degradation of TCS using hydrodynamic cavitation coupled with air injection (aerated HC process) is investigated as a green and chemical-free treatment method for wastewater treatment. Initially, the optimum operating conditions of the standalone HC process were determined by varying the inlet pressure and flow rate, which were found to be 2.34 bar and 0.45 L/s, respectively, corresponding to the highest turbulence frequency level of 1041 s−1 and the lowest turbulent pressure −0.58 bar at the venturi throat, based on the turbulence model. Subsequently, upon introducing an air flow rate of 1.6 m³/h at the venturi throat, the aerated HC process achieved a TCS degradation efficiency of 79.89 ± 3.99%, with a synergistic index of 1.29 (compared to 71.54 ± 2.29% without air injection), confirming the enhanced performance due to air injection. The highest rate constant (0.073 min−1) was observed at pH 3, confirming that acidic conditions favour TCS degradation. Mechanistically, TCS degradation in the aerated HC process proceeds through both radical pathways, primarily mediated by hydroxyl radicals, and non-radical pathways such as thermal pyrolysis. Venturi effect ; Aeration ; Triclosan ; Degradation (telecommunications) ; Turbulence ; Wastewater ; Cavitation ; Airflow Ultrasound and Cavitation Phenomena ; Advanced oxidation water treatment ; Electrohydrodynamics and Fluid Dynamics
Authors: Paul Chan | Wei‐Chi Ku | Yung‐Kun Chuang | Yu-Chieh Chou | Chen‐Che Hsieh | Yung-Kai Lin | Shella Permatasari Santoso | Shin‐Ping Lin
Source: Materials (article, 2025-07-03)
Field: Materials Science — Biomaterials

Optimized Microbial Scaffolds Immobilized with Pleurotus ostreatus and Aspergillus oryzae on Foaming Bacterial Cellulose In this study, we explored the development and characterization of fungus-immobilized foamed bacterial cellulose (FBC) scaffolds using <i>Pleurotus ostreatus</i> and <i>Aspergillus oryzae</i>. FBC, a porous biomaterial with high structural integrity and resistance to enzymatic degradation, served as a three-dimensional matrix for fungal cultivation. The results indicated effective fungal immobilization, with the 1% <i>A. oryzae</i>-immobilized FBC group (FBC/1A) achieving the highest production yield. The water content (97%) and swelling behavior (95.9%) analyses revealed that <i>P. ostreatus</i>-immobilized FBC maintained high hydration levels and rehydration capacities, whereas <i>A. oryzae</i> immobilization led to slightly reduced water retention. Morphological assessments via SEM confirmed the presence of fungal-derived fibers integrated with native cellulose structures, suggesting successful immobilization. A thermogravimetric analysis demonstrated enhanced thermal stability in fungus-immobilized FBC, particularly in the <i>A. oryzae</i> group, while FTIR spectra suggested possible structural alterations induced by fungal activity. Collectively, these findings support the potential of fungal-immobilized FBC as a robust, biodegradable material with promising applications in biotechnology and sustainable material development. Pleurotus ostreatus ; Aspergillus oryzae ; Cellulose ; Thermogravimetric analysis ; Chemistry ; Food science ; Bacterial cellulose ; Biodegradation ; Microbiology ; Biochemistry ; Biology ; Organic chemistry ; Mushroom Advanced Cellulose Research Studies ; 3D Printing in Biomedical Research ; Polysaccharides Composition and Applications
Authors: Richard Chlebík | Erik Kertész | Milan Erben | Aleš Růžička | Roman Jambor | Zoltán Benkő | Libor Dostál
Source: Dalton Transactions (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Remarkable coordination variability of the P,C,P-pincer ligand in organotin( <scp>iv</scp> ) compounds – a promising outlook for other p-block elements The coordination properties of the P,C,P-pincer ligand (Ar = 2,6-(<i>t</i>Bu<sub>2</sub>PO)<sub>2</sub>C<sub>6</sub>H<sub>3</sub>) with organotin(IV) compounds were examined. For this purpose, a set of neutral compounds including ArSnPh<sub>2</sub>Cl (1), ArSnPhCl<sub>2</sub> (2) and ArSnCl<sub>3</sub> (3), ArSnBu<sub>3</sub> (4) and the cations [ArSnPh<sub>2</sub>][BArF] (1+[BArF]-), [ArSnPhCl][BArF] (2+[BArF]-), [ArSnCl<sub>2</sub>][BArF] and (3+[BArF]-) ([BArF] = [3,5-(CF<sub>3</sub>)<sub>2</sub>C<sub>6</sub>H<sub>3</sub>]<sub>4</sub>B) were prepared and characterized by multinuclear NMR spectroscopy and single-crystal (sc) X-ray diffraction analysis (2, 3, 1+[BArF]- and 3+[BArF]-). This study revealed different types of ligand coordination, <i>i.e.</i> no P → Sn intramolecular interaction in 1 and 2, while one P atom is coordinated in 3 and both P atoms in tin cations 1+, 2+ and 3+. To further elucidate the strength of these P → Sn dative bonds, all compounds were reacted with [BH<sub>3</sub>(SMe<sub>2</sub>)] to prove whether it coordinates toward pendant P atoms or even de-coordinates those P atoms already connected to the tin atom. Thus, in 1, 2, and 4, both P atoms formed complexes with the borane, while in 3 only one phosphorus reacted with BH<sub>3</sub>, because the second remained bonded to the tin atom. Finally, even in the cation 1+ one of the P atoms could be blocked by borane leaving the tin atom four-coordinated, while it was not possible for 2+ and 3+. DFT calculations were used to gain a deeper insight into the P → Sn bonding interaction in the studied compounds. Tin ; Intramolecular force ; Ligand (biochemistry) ; Atom (system on chip) ; Borane ; Spectroscopy ; Nuclear magnetic resonance spectroscopy Organometallic Compounds Synthesis and Characterization ; Ferrocene Chemistry and Applications ; Metal complexes synthesis and properties
Authors: Romie C. Nguyen | Inchul Shin | Aimin Liu
Source: Angewandte Chemie International Edition (article, 2025-06-24)
Field: Chemistry — Inorganic Chemistry

Deciphering Tryptophan Oxygenation: Key Modulators of 2‐Oxindole Formation in MarE MarE, a heme-dependent aromatic oxygenase with a histidyl axial ligation, catalyzes the monooxygenation of β-methyl-l-tryptophan to form a 2-oxindole scaffold central to maremycin biosynthesis. Although structurally similar to tryptophan 2,3-dioxygenase (TDO), which initiates l-tryptophan catabolism via dioxygenation, MarE exhibits distinct reactivity modulated by ascorbate. While ascorbate has no effect on TDO, it promotes selective monooxygenation by MarE. In its absence, MarE favors dioxygenation and formation of pyrroloindoline products, revealing latent catalytic versatility. Active-site loop sequences differ between the two enzymes, SLGGR in MarE versus GTGGS in TDO, prompting loop-swapping experiments to probe structure-function relationships. Substituting GTGGS in TDO to MarE-like sequences (GTGGA or SLGGS) shifted reactivity toward monooxygenation and formation of C3-hydroxylated, non-oxindole products that underwent further cyclization into tricyclic structures. Conversely, replacing SLGGR in MarE with GTGGS resulted in enhanced C2,C3-dioxygenation nearly 4-fold. These results underscore the active-site loop as a key determinant of oxidation outcome, alongside the modulatory role of ascorbate. By revealing the true catalytic identity of MarE and delineating the roles of small-molecule effectors and loop architecture, this study advances mechanistic understanding and predictive capabilities within the oxygenase superfamily. Chemistry ; Stereochemistry ; Tryptophan ; Oxindole ; Reactivity (psychology) ; Active site ; Oxygenase ; Allosteric regulation ; Indole test ; Rational design ; Enzyme ; Biochemistry ; Catalysis ; Amino acid ; Biology ; Genetics Metal-Catalyzed Oxygenation Mechanisms ; Tryptophan and brain disorders ; Marine Toxins and Detection Methods
Authors: Alexander M. Kobald | Herbert Kobald | Theresa Gindel | Ivana Panžić | Marco Deluca
Source: Scientific Reports (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Ultrahigh energy storage in process-engineered NaNbO₃-based thin films with superior thermal and cyclic stability Dielectric thin film capacitors are essential for miniaturized electronics and energy storage systems, offering ultrafast charge-discharge rates and high reliability. However, achieving high energy density, efficiency, and stability in lead-free systems remains challenging, particularly with scalable and cost-effective methods. Here, we demonstrate relaxor sodium niobate-based thin films with Bi and Mg substitution, synthesized via optimized chemical solution deposition. By tailoring crystallization temperature and heating rate, we achieved a recoverable energy density of 37 J cm<sup>-3</sup> and an efficiency of 80% at 2.45 MV cm<sup>-1</sup>. The films exhibit exceptional thermal stability, with energy density variation below 10% up to 310 °C, and superior charge-discharge stability beyond 16 million cycles at high fields. Microstructural engineering, involving grain size reduction and enhanced granularity, was critical for achieving a high Weibull breakdown strength (2.29 MV cm<sup>-1</sup>) and reliability. These films outperform previously reported sodium niobate systems, surpassing lead-based alternatives in environmental sustainability and scalability. Our approach highlights the potential of sodium niobate-based thin films for high-performance dielectric capacitors in harsh environments, offering a scalable pathway for environmentally sustainable energy storage technologies. Materials science ; Energy storage ; Capacitor ; Dielectric ; Thin film ; Optoelectronics ; Nanotechnology ; Voltage ; Electrical engineering Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Dielectric properties of ceramics
Authors: Gang Wu | Airan Li | Longquan Wang | Xinzhi Wu | Xinyuan Wang | Takao Mori
Source: Nature Communications (article, 2025-11-24)
Field: Materials Science — Materials Chemistry

Modulating phonon dynamics: tailoring lattice vibrations to enhance thermoelectric efficiency in Mg3(Sb, Bi)2 alloy Heat in crystalline materials is transported by phonons from lattice vibrations, and lattice thermal conductivity critically determines thermoelectric performance. Different from conventional approach that reduce thermal conductivity via extrinsic additives sacrificing electrical transport, here, we demonstrate a notable advancement in the n-type Mg<sub>3</sub>Sb<sub>1.5</sub>Bi<sub>0.5</sub> by modulating phonon dynamics through lattice softening and simultaneously suppressing the phonon mean free path in a more localized manner while remaining compositionally invariant. Originating from Mg vacancies and derivative defects, elevated internal strain degrades bonding rigidity and localize phonons at the lattice-constant level, yielding an ultra-low thermal conductivity of 0.3 W m⁻¹ K⁻¹, close to the theoretical minimum. This intrinsic strategy, combined with electron concentration optimization, yields a ZT<sub>max</sub> of 2.06 and an extraordinary ZT<sub>ave</sub> of 1.58, exceeding state-of-the-art n-type materials. Furthermore, a single-leg generator and two-pair module deliver conversion efficiencies of 12.5% (ΔT = 440 K) and 7.4% (ΔT = 300 K), respectively, highlighting exceptional potential for waste heat recovery. Phonon ; Thermal conductivity ; Thermoelectric effect ; Thermoelectric materials ; Lattice (music) ; Softening ; Thermal ; Rigidity (electromagnetism) ; Alloy Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Superconductivity in MgB2 and Alloys
Authors: Millena Logrado | Anuraag Gaddam | Fangping Zhuo | Changhao Zhao | Shuang Gao | Hergen Breitzke | Markus Rosenstihl | M. Vogel | Jürgen Rödel | Gerd Buntkowsky
Source: Scientific Reports (article, 2025-10-09)
Field: Materials Science — Materials Chemistry

⁷Li NMR short-range ordering in hardened lithium sodium niobate Thermal treatments play a crucial role in tuning the functional properties of lithium-based perovskites, which are of interest for applications in energy storage, actuation and sensing. In the present work, the impact of aging and quenching on the local structure and lithium mobility in lithium sodium niobate (LNN) ceramics was investigated using Density Functional Theory (DFT), transmission electron microscopy (TEM) and solid-state Nuclear Magnetic Resonance (NMR) techniques. Our results demonstrate that quenching inhibits the formation of a lithium-rich phase, leading to significant modifications in dipolar and quadrupolar interactions. Aging induces the formation of LiNbO<sub>3</sub> within the perovskite matrix, with no indication of lithium mobility at the boundaries of LiNbO<sub>3</sub> grains. The presence of multiple lithium environments in aged samples was indicated by transmission electron microscopy and confirmed through <sup>7</sup>Li Magic Angle Spinning (MAS) NMR, revealing distinct structural differences between aged and unaged samples. NMR parameters were also compared with parameters calculated by Density Functional Theory. The findings suggest the formation of LiNbO<sub>3</sub> and an additional lithium poor phase in aged LNN samples. These results indicate that the quenching effect reduces dipolar interactions and considerably sharpens the <sup>7</sup>Li NMR spectra, while structural modifications induced by thermal processing affect lithium ordering, providing new insights into the phase behavior of LNN ceramics. Quenching (fluorescence) ; Lithium (medication) ; Transmission electron microscopy ; Phase (matter) ; Density functional theory ; Magic angle spinning ; Dipole ; Lithium niobate Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis ; Solid-state spectroscopy and crystallography
Authors: Denise Moran | Monica de Gaetano | Braden Millar | Catherine Godson | Patrick J. Guiry
Source: Chemistry - A European Journal (article, 2025-08-27)
Field: Chemistry — Organic Chemistry

Asymmetric Synthesis and Biological Evaluation of 1,3‐ and 1,4‐Disubstituted Isoquinoline‐Containing Lipoxin A<sub>4</sub> Analogues The resolution of inflammation is increasingly recognized as an active, highly regulated process essential for restoring tissue homeostasis following immune activation. Lipoxin-A<sub>4</sub> (LXA<sub>4</sub>), an endogenous specialized pro-resolving mediator (SPM), plays a central role in this process through activation of the ALX/FPR2 receptor. However, its clinical application is limited by rapid metabolic degradation and poor in vivo stability. In this study, we report the design, asymmetric synthesis, and biological evaluation of novel 1,3- and 1,4-disubstituted isoquinoline-based analogues of LXA<sub>4</sub> (Isoq-sLXms), designed to enhance metabolic stability. The synthetic route employed a palladium-catalyzed Heck cross-coupling and Ru(II)-catalyzed asymmetric transfer hydrogenation, affording diastereomerically pure compounds. Biological assessment in THP-1 LUCIA monocytes demonstrated that several analogues, particularly (1R)-8, significantly attenuate lipopolysaccharide (LPS)-induced NF-κB activation and downstream pro-inflammatory cytokine secretion, including IL-6, IL-1β, and TNF. Functional assays using ALX/FPR2-transfected HEK-293 cells revealed that (1R)-8 acts as a partial agonist, supporting its role in engaging pro-resolving signaling mechanisms. Safety profiling confirmed low cytotoxicity across physiologically relevant concentrations. These findings demonstrate that isoquinoline-based LXA<sub>4</sub> mimetics retain and enhance key pro-resolving bioactivities while offering improved stability and receptor selectivity. (1R)-8 emerges as a promising lead compound for the development of resolution-directed therapeutics in the context of chronic inflammation. Isoquinoline ; Chemistry ; Combinatorial chemistry ; Stereochemistry Organic Chemistry Cycloaddition Reactions ; Carbohydrate Chemistry and Synthesis ; Synthesis and Characterization of Pyrroles