jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ziming Zhou | Dexia Zhou | Ning Li | Ya Liu | Zhaobing Tang | Siqi Jia | Xiao Wei Sun
Source: Materials (article, 2025-11-28)
Field: Materials Science — Materials Chemistry

High-Stability Thick-Shell CdZnSeS/CdZnS/ZnS Green-Alloy Quantum Dots in Photoluminescent Diffuser-Plate Masterbatches As a core component of emerging quantum-dot display technology, the stability of quantum-dot materials is crucial to determining the performance of quantum-dot photoluminescent diffuser plates. This study successfully synthesized high-stability thick-shell CdZnSeS/CdZnS/ZnS core-shell structured green-alloy quantum dots suitable for photoluminescent diffuser plates, providing an innovative solution for performance breakthroughs in this field. Through orthogonal experimental design, the synthesis parameters of the CdZnSeS alloy core were precisely optimized to achieve an ideal balance in emission wavelength, full width at half maximum (FWHM), and quantum yield (QY). Furthermore, by systematically adjusting ligands and synthesis parameters, a thick-shell CdZnSeS/CdZnS/ZnS core-shell structure was constructed, significantly improving the stability of the quantum dots. Critically, the replacement of the original oleic-acid ligands with tetradecylphosphonic-acid (TDPA) ligands at high temperature doubled the stability of the quantum-dot diffuser plates. Under extreme accelerated-aging conditions such as intense blue light, high temperature, and high humidity, the T90 lifetime of the diffuser plate exceeded 1000 h, and the xy chromaticity coordinate shift was strictly controlled within 1%, fully meeting the stringent commercial requirements. This achievement not only overcomes the stability bottleneck of quantum dots in the application of photoluminescent diffuser plates but also paves the way for their large-scale commercialization, promising to promote the development of display technology toward higher color gamut and longer lifetimes. Photoluminescence ; Quantum dot ; Quantum yield ; Gamut ; Diffuser (optics) ; Chromaticity ; Core (optical fiber) ; Stability (learning theory) Quantum Dots Synthesis And Properties ; Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials
Authors: Hind Alshaikh | Jonathan D. Parsons | Gary Askwith | Michael E. Deary | Mark T. Sims | Valery N. Kozhevnikov
Source: Organic & Biomolecular Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Pyreno-1,2,4-triazines as multifunctional luminogenic click reagents Several examples of 1,2,4-triazines that contain a pyrene fragment attached to the C5 position and a carbonyl functional group at the C3 position of the triazine ring have been prepared. While pyrene is a widely used luminophore, the carboxylic acid group at C3 is a convenient handle for further functionalization and significantly facilitates the Inverse Electron Demand Diels-Alder (IEDDA) reaction with strained alkenes and alkynes. The pyreno-1,2,4-triazine derivatives were investigated in reactions with the strained dienophiles BCN, TCO, and s-TCO. The rates were compared with reference to parent 1,2,4-triazine 10 with an unsubstituted C3 position which was synthesised through thermal decarboxylation of acid 6. The structure reactivity relationship was investigated theoretically showing that the predictive power of computational analysis benefits from extensive transition state conformer searches. Decarboxylation ; Pyrene ; Reagent ; Reactivity (psychology) ; Functional group ; Conformational isomerism ; Triazine ; Carboxylic acid ; Ring (chemistry) Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds ; Photochromic and Fluorescence Chemistry
Authors: Tsung-Hsing Chiang | Deborah J. Kerwood | Mircea Cotlet | Mathew M. Maye
Source: ChemRxiv (preprint, 2025-06-30)
Field: Materials Science — Materials Chemistry

Investigating the Role pi-rich Solvents Play in the Growth of Cesium Lead Bromide Nanocrystals In this report, the role that high boiling point solvent (S) type plays on the nucleation and growth, morphology, and crystal phase transformation of cesium lead bromide (CsPbBr3) nanocrystals is studied. The CsPbBr3 products were compared between a one-pot growth mechanism at room temperature (RT) versus a hot-injection mechanism (HI) control using benzyl ether (BE), diphenyl ether (DPE), octyl ether (OE), or octadecene (ODE). The coordination between these solvents, and the PbBr2 salt precursors resulted in different plumbate [PbSBrn]2-n precursors being formed. The S-to-Pb2+ coordination within the [PbSBrn]2-n was probed by UV-vis and solvent phase 207Pb NMR, both which showed considerable coordination between [PbSBrn]2-n and the -rich BE and DPE, whose reactivity affected CsPbBr3 growth. The effect was more pronounced for CsPbBr3 prepared via RT, where morphology was tunable, with -rich solvents producing thin rod-like CsPbBr3 with blue emission, compared to the green emitting thicker platelets formed via HI. While XRD showed crystalline products for both RT and HI, with orthorhombic and cubic forms respectively, the RT products had considerable surface defects, as was indicated by lower quantum yields and fast photoluminescence decay times of only a few nanoseconds. Nanocrystal ; Caesium ; Bromide ; Lead (geology) ; Pi ; Nanotechnology ; Chemistry ; Materials science ; Chemical engineering ; Inorganic chemistry ; Engineering ; Geology ; Biochemistry Quantum Dots Synthesis And Properties ; Luminescence Properties of Advanced Materials ; Nuclear materials and radiation effects
Authors: Ruite Xiang | Christian Domínguez-Dalmases | Albert Cañellas-Solé | Vı́ctor Guallar
Source: Bioinformatics (article, 2025-09-23)
Field: Chemistry — Spectroscopy

aMLProt: an automated machine learning library for protein applications aMLProt is available on https://github.com/etiur/aMLProt.git and https://doi.org/10.5281/zenodo.14971157; The aMLProt plugin is available via the official Horus Plugin Repository https://horus.bsc.es/repo/plugins/amlprot, and Horus itself can be freely downloaded from https://horus.bsc.es. Moreover, a demo of aMLProt can be found, without previous registration or download, at the horus.bsc.es/amlprot and horus.bsc.es/amlprot-suggest. The results and data from the pH optima regression model are available at: https://zenodo.org/records/15394097. Plug-in ; Software ; Regression ; Regression analysis ; Support vector machine Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Machine Learning in Materials Science
Authors: Mengting Liu | Guiyun Wu | Yue Zhou | Cheng‐Peng Li | Danping Chen | Yan Li | Zhurui Li | Chenchen Li | Zhenchao Wang
Source: Molecular Diversity (article, 2025-05-19)
Field: Chemistry — Organic Chemistry

Synthesis, anti-tumor evaluation, and mechanistic investigation of 3-indolylpyrazole phenoxyacetamide derivatives against chronic myeloid leukemia cells Both indole and phenol structures are important active components of drug structure. In this study, a series of novel 3-indole pyrazole derivatives incorporating phenolic moieties were rationally designed and synthesized through molecular hybridization strategy. A comprehensive evaluation of antitumor activity demonstrated that these target compounds exhibited remarkable cytotoxicity across four distinct cancer cell lines. Notably, compound O11 emerged as the most potent compound, showing exceptional activity against human chronic myeloid leukemia (K562) cells with an IC<sub>50</sub> value of 2.64 μM. The investigation into the mechanism of transcription and protein validation revealed that the anti-tumor effects were produced through multiple pathways: potential interference with the mitochondrial membrane, modulated the intracellular levels of reactive oxygen species, inhibited the activation of the NF-κB signaling pathway, blockade of the cell cycle at the G2/M phase, and ultimately, apoptosis of the K562 cells. These findings underscore the potential of O11, a promising compound that offers new possibilities for the further development of cancer therapeutics. Myeloid leukemia ; Cancer research ; Chemistry ; Combinatorial chemistry ; Computational biology ; Medicine ; Biology Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Click Chemistry and Applications
Authors: Yexiong Qi | Jichen Li | Runze Shao | Ting‐Ting Li | Long Xie | Yang Shen | Jia‐Horng Lin
Source: Polymer Composites (article, 2025-02-11)
Field: Materials Science — Polymers and Plastics

Investigation and numerical simulation of impact resistance in aramid composites with interfaces reinforced by carboxymethylated cellulose nanofibers Abstract The effectiveness of aramid fiber‐reinforced polymer (AFRP) composites depends on a strong adhesion at the interface connecting the fibers to the matrix, which is essential for attaining the desired high energy absorption and effective distribution of impact forces in these materials. Subpar interfacial conditions contribute to inefficient load transfer and create stress concentrations, potentially diminishing impact resistance performance and causing severe failure. Cellulose nanofibers (CNFs) exhibit considerable potential for reinforcing interfaces within polymeric composite systems that are fiber‐reinforced, owing to their substantial tensile strength and modulus, extensive specific surface area, and versatile properties. However, due to the stable chemical properties of aramid fibers, CNFs cannot truly serve the role of phase reinforcement, which limits their application to AFRPs. In this work, we have adsorbed carboxymethylated cellulose nanofibers (CNF‐Cs) onto aramid fibers via a straightforward and efficient dip‐coating approach, increasing the friction coefficient between the fibers and thereby improving the internal friction of the woven aramid fiber reinforcement. This approach yields the CNF‐C interface and enhances the energy absorption efficiency of the composites, while preserving the impact resistance properties of the aramid fibers. The CNF‐C treatment yielded a 9.4% increase in the impact load and 12.05% increase in the toughness. This method strengthens the fiber‐matrix interface without reducing the aramid fiber's impact resistance. It offers a quick and reliable way to enhance the impact resistance of AFRP composites. Highlights The CNF‐Cs was developed to enhance composite impact resistance. Numerical simulation effectively analyzed the effectiveness of CNF‐Cs. The impact load capacity of the composite materials increased by 9.4%. The maximum deflection improved by 12.05%. Aramid ; Materials science ; Composite material ; Nanofiber ; Composite number ; Ultimate tensile strength ; Fiber ; Cellulose Natural Fiber Reinforced Composites ; Fiber-reinforced polymer composites ; Mechanical Behavior of Composites
Authors: Jean‐Pierre Glauber | Marco Moors | Dmitry A. Ryndyk | Emad Najafidehaghani | Jonas Lorenz | Ruben Maas | Nils Boysen | Harish Parala | Thomas Heine | Anjana Devi | Kirill Yu. Monakhov
Source: Advanced Electronic Materials (article, 2025-12-17)
Field: Materials Science — Materials Chemistry

Tunable Electronic and Optoelectronic Properties of MoS <sub>2</sub> Through Molecular Coverage‐Controlled Polyoxometalate Doping ABSTRACT We investigated the functionalization of pristine and post‐deposition‐annealed atomic layer deposition (ALD)‐grown MoS 2 films on silicon wafers with the polyoxometalate (POM) ( n Bu 4 N) 3 [HV 12 O 32 Cl(DyPc)] (referred to as V 12 ‐ DyPc ) and its impact on the optical and electronic properties of 2D semiconductor layers. Thin‐film analysis confirms the formation of high‐quality, polycrystalline MoS 2 after annealing. The deposition of V 12 ‐ DyPc induces a concentration‐dependent reduction in A exciton emission and the emergence of negatively charged trion (A – ) photoluminescence (PL), evidencing systematic charge transfer. Studies on thinner MoS 2 layers grown by metal‐organic chemical vapor deposition (MOCVD) corroborate this effect. Short‐range surface ordering of POMs is detected on pristine, amorphous MoS 2 . Notably, V 12 ‐ DyPc exhibits identical multilevel switching behavior on both amorphous and polycrystalline, annealed MoS 2 . On MoS 2 , V 12 ‐ DyPc shows a significantly reduced lateral electronic density distribution (3 nm compared to 7 nm on highly oriented pyrolytic graphite (HOPG)) and a more positive first reduction potential (3.1 V vs. 2.1 V, respectively). These changes are due to the substantially increased surface roughness of MoS 2 relative to the atomically flat HOPG substrate, and to the impact of a modified chemical environment on MoS 2 . Density functional theory (DFT) and molecular mechanics simulations reveal face‐on bonding geometries, altered redox energetics, and substrate‐dependent shifts in electronic states. Trion ; Amorphous solid ; Chemical vapor deposition ; Density functional theory ; Photoluminescence ; Highly oriented pyrolytic graphite ; Doping ; Semiconductor ; Polyoxometalate 2D Materials and Applications ; Catalysis and Hydrodesulfurization Studies ; Transition Metal Oxide Nanomaterials
Authors: А. Т. Тулегенова | В. М. Лисицын | G. Zh. Nogaibekova | Renata Nemkayeva | Aiymkul Markhabayeva
Source: Ceramics (article, 2025-09-05)
Field: Materials Science — Materials Chemistry

Luminescence of (YxGd3−x)(AlyGa5−y)O12:Ce and (LuxGd3−x)(AlyGa5−y)O12:Ce Radiation-Synthesized Ceramics (YxGd3−x)(AlyGa5−y)O12:Ce and (LuxGd3−x)(AlyGa5−y)O12:Ce ceramics were synthesized for the first time by direct exposure of a powerful electron flux to a mixture of the corresponding oxide components. Five-component ceramics were obtained from oxide powders of Y2O3, Lu2O3, Gd2O3, Al2O3, Ga2O3, and Ce2O3 in less than 1 s, without the use of any additional reagents or process stimulants. The average productivity of the synthesis process was approximately 5 g/s. The reaction yield, defined as the mass ratio of the synthesized ceramic to the initial mixture, ranged from 94% to 99%. The synthesized ceramics exhibit photoluminescence when excited by radiation in the 340–450 nm spectral range. The position of the luminescence bands depends on the specific composition, with the emission maxima located within the 525–560 nm range. It is suggested that under high radiation power density, the element exchange rate between the particles of the initial materials is governed by the formation of an ion–electron plasma. Ceramic ; Materials science ; Luminescence ; Radiation ; Radiochemistry ; Physics ; Chemistry ; Nuclear physics ; Metallurgy ; Optoelectronics Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Ga2O3 and related materials
Authors: Nguyen Van Gioi | Nguyen Dinh Ngoc | Pham Thi Thu Trang | Phung Thi Mai | Ta Hong Duc | Tran Thuong Quang | Thi Phuong Ly Giang | Dang Thanh Tung
Source: Vietnam Journal of Catalysis and Adsorption (article, 2025-12-30)
Field: Chemistry — Organic Chemistry

Gram-scale nucleophilic aromatic substitution of 4,7-dibromo-5,6-difluoro-[2,1,3]-benzothiadiazole for Synthesis of 4,7-dibromo-5,6-BINOL-O-benzo[2,1,3]thiadiazole, and 4,7-dibromo-5,6-dicarbazol-N-ylbenzo[2,1,3]thiadiazole. The Stille coupling reaction and continuous Heck coupling reaction for synthesis of 4,7-bispara-chlorophenyl-5,6-dicarbazol-N-ylbenzo[2,1,3]thiadiazole In this study, we delveloped a simple and efficient synthetic procedure for the nucleophilic substitution of 4,7-dibromo-5,6-diflourobenzo[2,1,3]thiadiazole with diols, diamines and carbazole to obtain 4,7-dibromo-5,6-dinucleophile-benzo[2,1,3]diadiazole derivatives. The chiral version of BINOL and BINAM, based on (R-/S-) atropisomers of binaphthyl, were employed as nucleophilic reagents under bases (DBU 1,8-diazabicyclo[5.4.0]undec-7-ene and/or K2CO3). The nucleophillic carbazol-N-yl sodium species were synthesized via recrystallized and subsequent treatment in dried DMF and in the presence of strong base as NaH. All three nucleophiles participated successfully in the SnAr reaction, affording excellent yields with BINAM and quantitative yields with carbazole and BINOL. Nucleophilic aromatic substitution ; Stille reaction ; Nucleophilic substitution ; Radical-nucleophilic aromatic substitution ; Substitution reaction ; Carbazole ; Nucleophile ; Reagent Axial and Atropisomeric Chirality Synthesis ; Catalytic Cross-Coupling Reactions ; Multicomponent Synthesis of Heterocycles
Authors: Thành Luân Nguyễn
Source: Journal of Thu Dau Mot University (article, 2025-06-15)
Field: Materials Science — Materials Chemistry

STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF SULFUR DOPING STANENE NANORIBBON: A CASE DFT The structural and electronic properties of sulfur-doped armchair stanene nanoribbons (ASnNRs) have been investigated using Density Functional Theory (DFT). The diverse structural and electronic characteristics induced by the substitution of sulfur atoms were comprehensively analyzed through first-principles calculations, including formation energy, optimized structural parameters, projected density of states (PDOS), and spatial charge density distribution. Various doping configurations were considered by replacing Sn atoms with S at different concentrations and atomic positions, resulting in characteristic doping types such as single-atom doping (top-1S, valley1S), two-atom doping (ortho, meta, para), and full 1:1 substitution with a 6Sn–6S structure. The results reveal significant changes in the bandgap, increasing slightly from 0.26eV in the pristine state to approximately 0.34eV in the meta configuration, moderately decreasing to 0.15eV in the 100% substitution case, and sharply decreasing in the other configurations. Moreover, most sulfur-doped configurations exhibit non-magnetic behavior similar to pristine ASnNRs, while strong magnetism emerges only in the fully substituted 100% case. These findings demonstrate that sulfur doping can fundamentally modify the electronic and magnetic properties of the material, highlighting its potential application in future spintronic devices. Doping ; Density functional theory ; Spintronics ; Sulfur ; Electronic structure ; Magnetism 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Boron and Carbon Nanomaterials Research
Authors: Gerald Langer | Ian Probert | J. R. Young | Patrizia Ziveri
Source:  (preprint, 2025-06-25)
Field: Materials Science — Biomaterials

Species-specific differential dissolution morphology of selected coccolithophore species: an experimental study Abstract. We conducted a laboratory CaCO3 dissolution experiment to detect differential dissolution morphologies of three selected coccolithophore (abundant marine calcareous phytoplankton) species, Coccolithus braarudii, Helicosphaera carteri, and Scyphosphaera apsteinii. These species were selected because they are ecologically and biogeochemically important (significant contributors to CaCO3 production) and have been less studied than Gephyrocapsa. Muroliths of S. apsteinii dissolve faster than lopadoliths, which in turn dissolve as fast as H. carteri but faster than C. braarudii. Lopadolith R-units dissolve faster than V-units. Comparison with field samples shows that experimental data are helpful when interpreting field samples. For example, we identify dissolution in water and sediment samples reported in the literature. In C. braarudii dissolution reveals a nanostructure on the proximal side of the distal shield, an observation that has implications for coccolith biomineralization models, which do not currently account for the formation of such a structure. Coccolithophore ; Dissolution ; Morphology (biology) ; Differential (mechanical device) ; Chemistry ; Chemical engineering ; Biological system ; Biology ; Ecology ; Zoology ; Physics ; Thermodynamics ; Engineering Calcium Carbonate Crystallization and Inhibition ; Marine and coastal ecosystems ; Paleontology and Stratigraphy of Fossils
Authors: Ramesh Subramani | Su‐Yang Hsu | Wei‐Hsiang Huang | Zhiwei Hu | Kueih‐Tzu Lu | Jin‐Ming Chen
Source: Small Methods (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Reinforced Capacity and Cycling Stability of CoTe Nanoparticles Anchored on Ti <sub>3</sub> C <sub>2</sub> MXene for Anode Material Developing high-performance anode materials is critical for lithium-ion batteries (LIBs) to meet consumers' demands. Cobalt tellurides (CoTe) exhibit promising electrochemical properties due to their higher theoretical capacity compared to commonly used graphite anodes. However, their practical application is hindered by poor electrical conductivity, agglomeration of nanoparticles, and significant volume changes during charge-discharge cycling. To overcome these challenges, CoTe nanoparticles are synthesized and anchored on Ti<sub>3</sub>C<sub>2</sub> MXene (CoTe@Ti<sub>3</sub>C<sub>2</sub>) via a facile hydrothermal approach. The integration of CoTe nanoparticles with Ti<sub>3</sub>C<sub>2</sub> nanosheets leverages their synergistic advantages: Ti<sub>3</sub>C<sub>2</sub> MXene serves as a conductive substrate, improving electrical conductivity, reducing CoTe agglomeration, and accommodating volume changes, while CoTe nanoparticles prevent Ti<sub>3</sub>C<sub>2</sub> nanosheet restacking. As a result, compared to the CoTe electrode, the CoTe@Ti<sub>3</sub>C<sub>2</sub> anode exhibits an exceptional capacity increase, exceeding tenfold and reaching 698 mAh g<sup>-1</sup> after 1000 cycles at 0.1 A g<sup>-1</sup>. Additionally, the CoTe@Ti<sub>3</sub>C<sub>2</sub> anode demonstrates long-term cycling stability over 1300 cycles at 1 A g<sup>-1</sup>. In situ synchrotron X-ray diffraction and in situ X-ray absorption spectroscopy elucidate the insights into the charge storage mechanisms. The superior electrochemical performance of CoTe@Ti<sub>3</sub>C<sub>2</sub> highlights its potential as a high-performance anode material for next-generation LIBs. Anode ; Materials science ; Cycling ; Nanoparticle ; Chemical engineering ; Composite material ; Nanotechnology ; Electrode ; Chemistry ; Physical chemistry MXene and MAX Phase Materials ; Advancements in Battery Materials ; Advanced Memory and Neural Computing
Authors: Teng Zhou | Kunlan Diao | Daohai Zhang | Yupeng Hu | Jiajia Du | Zhi Lei | Dongju Liu | Shuhao Qin | Kaixiang Zou
Source: Research Square (preprint, 2025-06-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Construction of Lightweight Multi-Dimensional Composites Based on MOF@RGO Derivatives for High-Efficiency Electromagnetic Wave Absorption Absorption (acoustics) ; Materials science ; Composite material ; Electromagnetic radiation ; Physics ; Optics Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies