jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jun Zhang | Jerry Barney | Qingqing Shen | Anthony Paiva | Wilson Z. Shou | C. Barbieri | Nha Huynh | Heidi L. Perez | Andrew F. Donnell | Cullen L. Cavallaro
Source: SLAS TECHNOLOGY (article, 2025-07-02)
Field: Chemistry — Spectroscopy

Development and application of a customized online affinity selection mass spectrometry screening platform With the evolving landscape of small molecule modalities and drug target portfolios, affinity selection mass spectrometry (ASMS) has emerged as a preferred high-throughput screening approach, driven by the growing chemical space capable of regulating historically undruggable targets. To meet the ever-increasing demand for binding screens, the ASMS platform requires continuous enhancements in efficiency and scalability. In this study, we developed a customized online ASMS platform, featuring multiplexed two-dimensional LC/MS for sample analysis, ultrafast acoustic ejection mass spectrometry for reaction product scouting of high-throughput chemistry before subjecting them to direct ASMS screens, and an integrated tool for real-time data processing and cross-hit evaluation. With the quality controls we implemented to ensure operational robustness and quality, the multiplexed system has demonstrated significantly enhanced analytical speed, efficiency, and overall capacity. The integrated data processing tool enhanced data quality by incorporating advanced cross-hit assessments to reduce false positives, and streamlined the screening workflow through real-time data analysis, effectively eliminating the traditional bottleneck in ASMS screening. The established ASMS platform has been utilized for our internal screening campaigns generating tractable binding hits, and providing direct affinity ranking of hits from nanoscale synthesis, enabling hit optimization and chemotype expansion with demonstrated high platform performance. Selection (genetic algorithm) ; Mass spectrometry ; Computer science ; Information retrieval ; Chemistry ; World Wide Web ; Chromatography ; Artificial intelligence Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Gregor M. Linden | Sandra Schüttner | Nora Fribiczer | Sebastian Seiffert | Holger Frey
Source: Polymer Chemistry (article, 2025-01-01)
Field: Materials Science — Biomaterials

Biobased oleyl glycidyl ether: copolymerization with ethylene oxide, postmodification, thermal properties, and micellization behavior Oleyl glycidyl ether (OlGE) is a hydrophobic monomer from a biobased fatty alcohol. Surprisingly, the in situ copolymerization kinetics of OlGE and ethylene oxide (EO) revealed an almost ideally random copolymerization ( r EO = 1.27, r OlGE = 0.78). Ethylene oxide ; Copolymer ; Ether ; Oxide ; Ethylene ; Epoxide ; Chemistry ; Organic chemistry ; Polymer chemistry ; Materials science ; Catalysis ; Polymer biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Carbon dioxide utilization in catalysis
Authors: Yi Chen | Zhizhuang Li | Yan Guan | Jiang Huang | Jie Li | Jiawei Qi | Mengwei Wu | Heng Li | He‐Lou Xie
Source: Macromolecular Chemistry and Physics (article, 2025-04-14)
Field: Chemistry — Organic Chemistry

Tunable Circularly Polarized Luminescence from Polyether‐Based Liquid Crystalline Polymer Abstract Circularly polarized luminescence (CPL) materials have garnered considerable attention for applications in optical data storage, anti‐counterfeiting, and photonic devices. However, precisely controlling over chirality and emissive properties of chiral luminescent polymers remains challenging. Herein, this work presents a series of polyether‐based chiral luminescent liquid crystalline copolymers (LCPs), denoted Cy x Ch y , synthesized via organocatalyzed ring‐opening copolymerization of epoxides bearing cyanostilbene (Cy) and cholesterol (Ch) units. The resulting polymers exhibit controlled molar masses, narrow distributions, and excellent thermal stability. The liquid crystal phase transitions exhibit tunable behavior dependent on Ch content, progressing sequentially from a chiral nematic phase in Cy 4 Ch 1 and Cy 3 Ch 2 to a chiral smectic phase in Cy 2 Ch 3 , and ultimately to a smectic phase in Cy 1 Ch 4 . Notably, efficient π–π interactions of cyanostilbene moieties confer pronounced photoluminescence, with emission shifting to shorter wavelengths as the proportion of Cy decreases. Simultaneously, the chiral cholesterol segments introduce strong CPL signals, achieving |glum| values up to 0.28 for specific compositions. Remarkably, a CPL signal inversion is observed at a 4:1 Cy:Ch molar ratio due to selective Bragg reflection within the self‐assembled copolymer matrix. These results demonstrate a versatile pathway to advanced polyether‐based LCPs with robust CPL activity, heralding new opportunities for high‐performance optoelectronic and photonic technologies. Luminescence ; Liquid crystalline ; Polymer ; Materials science ; Polymer chemistry ; Photochemistry ; Polymer science ; Chemistry ; Optoelectronics ; Composite material Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Synthesis and properties of polymers
Authors: Qing Huang | Yao Xiang | Yaqi Wu | Yuzhu Zheng | Rong‐Zhen Liao | Youwei Xie
Source: Nature Communications (article, 2025-07-01)
Field: Chemistry — Inorganic Chemistry

Methylations with methanol via bioinspired catalytic C–O bond cleavage Nature has a delicate system for catalysis due to optimization through evolution, which often displays unparalleled efficiency and selectivity. "Learning from nature" is a popular and effective approach in designing alternative reactions and catalysts when traditional strategies fail. Here, we demonstrate that it can be highly rewarding to consider nature's repertoire of catalysis during the effort to facilitate the challenging heterolytic C-O bond cleavage of methanol (MeOH). Inspired by MeOH metabolism by methyltransferase complex in certain methanogenic microorganisms that contain a Brønsted acid cluster flanked by a Zinc moiety, we successfully identify the combination of an easily available Brønsted acid and Zn(OTf)<sub>2</sub> as a highly efficient and practical binary catalyst for cooperative MeOH activation. This strategy enables the direct application of MeOH in various important methylation reactions, including some of those carried out in large scale in industry with significantly increased selectivity under relatively less demanding conditions. Mechanistic studies and density functional theory (DFT) calculations suggest a synergy between the Brønsted acid and Zn(OTf)<sub>2</sub>, suggestive of that found in methanol-activating MtaBC complex in Methanosarcina barkeri. Catalysis ; Methanol ; Cleavage (geology) ; Bond cleavage ; Chemistry ; Combinatorial chemistry ; Materials science ; Biochemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Chemical Reactions and Isotopes ; Catalytic C–H Functionalization Methods
Authors: Francis K. Migwi | George S. Nyamato | Matthew P. Akerman | Stephen O. Ojwach
Source: European Journal of Inorganic Chemistry (article, 2025-08-20)
Field: Chemistry — Organic Chemistry

An Experimental and Theoretical Investigation of the Ethylene Oligomerization Reactions Catalyzed by Heterocyclic (Pyrazolyl)Imine Fe(II) and Co(II) Complexes Reactions of heterocyclic (pyrazolyl)imine ligands ( L1 ‐ L4 ) with CoCl 2 or FeCl 2 yield the complexes Co( L1 )Cl 2 ( Co1 ), Fe( L1 )Cl 2 ( Fe1 ), Co( L2 )Cl 2 ( Co2 ), Co( L3 )Cl 2 ( Co3 ), and Co( L4 )Cl 2 ( Co4 ) in good yields. These complexes are structurally characterized using FT‐IR spectroscopy, mass spectrometry, magnetic moment measurements, elemental analysis, and single crystal X‐ray diffraction for Co1 and Co4 . The molecular structures of Co1 and Co4 confirm the formation of tridentate N^N^N and bidentate N^N bound monometallic complexes, respectively. Density functional theory calculations show the Co2 is most shielded (92.72%), while Co4 is the least shielded (74.11%). On the other hand, complex Fe1 displays the lowest NBO charge of 1.163, while Co2 has the highest NBO charge of 1.358. Activation of the complexes with either EtAlCl 2 or MAO cocatalysts forms active catalysts in ethylene oligomerization reactions to afford mainly ethylene dimers (C 4 ) and trimers (C 6 ). The catalytic performance of these complexes is influenced by the nature of the coordinated ligand and metal atom and is largely controlled by the relative stability of the active species. The tridentate complex Co1 (5.32 × 10 4 g (product) mol −1 Co h −1 ) is more active than the bidentate bound analogs Co3 and Co4 , while catalyst Fe1 displays the highest catalytic activity of 9.66 × 10 4 g (product) mol −1 Fe h. −1 Chemistry ; Imine ; Catalysis ; Ethylene ; Organic chemistry ; Polymer chemistry ; Medicinal chemistry ; Photochemistry Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Magnetism in coordination complexes
Authors: Loïc Eloi | Jeroen Poissonnier | Arne De Landsheere | Dhanjay Sharma | Jaouad Al Atrach | Valérie Ruaux | Valentin Valtchev | Maarten K. Sabbe | Joris Thybaut | An Verberckmoes
Source: Catalysts (article, 2025-07-05)
Field: Chemistry — Inorganic Chemistry

Direct Conversion of 1,3-Butanediol to 1,3-Butadiene over ZSM-22 Catalysts: Influence of the Si/Al Ratio ZSM-22 zeolites with different Si/Al ratios (38, 50, 80) were prepared via a hydrothermal synthesis method, investigated for the catalytic dehydration of 1,3-butanediol (1,3-BDO) to butadiene (BD) at 300 °C. The catalytic performance of the synthesized materials was related to their properties and compared to a commercial ZSM-22 zeolite (Si/Al = 30). ZSM-22 (50) exhibited a quick decline in conversion, a lower BD selectivity, and higher propylene selectivity compared to the other materials, which could be attributed to the presence of strong Lewis acid sites and silanol nests. The Lewis sites favor the cracking of the intermediate 3-buten-1-ol (3B1OL) into propylene, while the silanol nests interact with the free hydroxyl group of 3B1OL, potentially inhibiting further dehydration towards BD. The highest initial BD yield of 74% was observed over ZSM-22 (80), while the highest initial BD productivity of 2.7 gBD·g−1cata·h−1 was achieved over ZSM-22 (38). After 22 h time on stream (TOS), c-ZSM-22 and ZSM-22 (38) outperformed previously reported catalysts from the literature, with productivities amounting to 1.3 gBD·g−1cata·h−1 and 1.2 gBD·g−1cata·h−1, respectively, at a site time of 6.6 molH+·s·mol−11,3-BDO. ZSM-5 ; 1,4-Butanediol ; 2,3-Butanediol ; Materials science ; Catalysis ; Chemistry ; Organic chemistry ; Zeolite Zeolite Catalysis and Synthesis ; Catalysis for Biomass Conversion ; Mesoporous Materials and Catalysis
Authors: Atul Ojha | Eshani Das | Xinsong Lin | Brian Gold
Source: European Journal of Organic Chemistry (article, 2025-05-08)
Field: Chemistry — Organic Chemistry

Escape from Flatland: Pericyclic Reactions and Rearrangements of Diazofluorene with Biarylcyclooctynes for the Generation of Helicene‐Like Phenanthro‐Pyrazoles Herein, the voyage of two flat, highly unsaturated systems into the third dimension is reported. Specifically, the 1,3‐dipolar cycloadditions of 9‐diazofluorene with a rapidly growing class of strained dipolarophile—biarylcyclooctynes—are investigated. It is found that the initial spirocyclic 3 H ‐pyrazole cycloadducts are isolable and can be subjected to controllable [1,5]‐sigmatropic shifts. These van Alphen–Hüttel rearrangements generate either the metastable 4 H ‐pyrazoles—another spirocyclic fused‐ring system with a highly contorted structure—or the thermodynamically favored 1 H ‐pyrazoles. The 1 H ‐pyrazoles display extended conjugation and can be classified as [5]‐helicenes containing a phenanthro‐pyrazole fused to a dihydro‐cyclooctatetraene. Overall, these studies provide a modular framework to control heteroatom placement, ring size, and ring fusion in the syntheses of carbon‐rich materials. Pericyclic reaction ; Helicene ; Chemistry ; Computational chemistry ; Stereochemistry ; Organic chemistry ; Molecule Synthesis and Properties of Aromatic Compounds
Authors: Sandeep Kumar Soni | Rajinder Singh | Pankaj Soni
Source: International Journal of Nanoelectronics and Materials (IJNeaM) (article, 2025-08-04)
Field: Materials Science — Materials Chemistry

Characterization and properties of NiO-ZnO nanocrystalline thin films on glass substrates deposited by SILAR technique Nanocrystalline thin films of pristine ZnO and NiO, as well as their composites NiO-ZnO have been deposited on glass substrates with varying percentages of individual components using the successive ionic layer adsorption and reaction (SILAR) technique. The morphology of the deposited nanocomposite films were characterized by scanning electron microscopy (SEM) with energy dispersive x-ray spectroscopy (EDX). X-ray diffraction (XRD) analysis and Raman spectra revealed phase identification of zinc oxide (ZnO) and nickel oxide (NiO). Fourier transform infra-red (FTIR) spectroscopy technique provides specific important structural and functional information of the prepared samples. UV-Visible spectroscopy revealed the transmittance increased with the increase in ZnO while the abrupt drop in transmittance shifted towards lower wavelength as NiO content increased. Photoluminescence spectroscopy (PL) was used to study the optical properties providing evidence for several types of defects in the as grown nanostructures. The optical properties varied with the mixing proportion of ZnO and NiO. Increasing percentage of ZnO in the composite films induced red shift in the optical energy band gap in the range (3.51-3.12eV) and induced decline in electrical resistivity. Nanocrystalline material ; Materials science ; Characterization (materials science) ; Non-blocking I/O ; Thin film ; Chemical engineering ; Nanotechnology ; Chemistry ZnO doping and properties ; Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors
Authors: Yan Wu | Yun Xue | Qibin Liu | Jun Yan | Yangbo Lv | Weize Li | Jizhou Jiang | Changtong Lu | Chunping Xu
Source: REVIEWS ON ADVANCED MATERIALS SCIENCE (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Recent advance of MOFs in Fenton-like reaction Abstract The (Electro)-Fenton-like reaction, recognized for its high efficiency in eliminating persistent organic pollutants from aqueous systems, has found extensive applications in industrial wastewater treatment. In recent years, metal-organic frameworks (MOFs) have garnered significant attention across the fields of physics, chemistry, and materials science due to their large specific surface area, flexible compositions, and tunable active sites. However, difficulty to recover, Fe ion leaching, and the demand for electron donors limited the development of current MOFs. This review concluded the classification, modification, and application of recent studies on Fenton-like reactions of MOFs. Initially, the classification of MOFs, including their single-site and bimetal MOFs, are introduced. Then, various modification methods are discussed, such as activation and pyrolysis, amino-functionalization, metal nanoparticle doping and co-catalysts loading. And those methods could significantly improve the efficiency by adding active sites, enhancing electron densities, and facilitating charge transfer. Finally, the advantages and limitations of MOFs as Fenton catalysts are evaluated, such as poor stability, and future perspectives are proposed. This review aims to provide a comprehensive overview of the application and modification strategies of MOFs in Fenton-like systems. Materials science ; Chemical engineering ; Nanotechnology ; Process engineering ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Industrial Gas Emission Control
Authors: Yujia Liu | Niyaz Z. Yagafarov | Ken Shimamura | Nobuhiro Takeda | Masafumi Unno | Armelle Ouali
Source: Molecules (article, 2025-01-17)
Field: Chemistry — Organic Chemistry

Synthesis of an Azido-Substituted 8-Membered Ring Laddersiloxane and Its Application in Catalysis A first <i>syn</i>-type tricyclic 8-8-8 (three fused-8-membered ring) laddersiloxane functionalized with four azido groups was successfully synthesized through efficient and highly selective hydrosilylation and nucleophilic substitution, achieving an excellent overall yield. The starting material, a tetravinyl-substituted 8-8-8 laddersiloxane, was prepared via a straightforward and scalable method. The obtained azido-functionalized ladder compound, fully characterized, constitutes a versatile building block for hybrid materials. Reacting this compound with 2-ethynylpyridine via click chemistry yielded a multidentate ligand containing four 2-triazole-pyridyl moieties. This N,N-bidentate ligand was subsequently employed in copper-catalyzed alcohol oxidative dehydrogenation reactions, demonstrating its potential in catalysis. Chemistry ; Dehydrogenation ; Hydrosilylation ; Catalysis ; Ligand (biochemistry) ; Ring (chemistry) ; Denticity ; Combinatorial chemistry ; Yield (engineering) ; Click chemistry ; Triazole ; Polymer chemistry ; Organic chemistry ; Materials science Oxidative Organic Chemistry Reactions ; Synthetic Organic Chemistry Methods ; Catalytic Cross-Coupling Reactions
Authors: Nipatta Chumanee | Pannipa Nachai
Source: ChemEngineering (article, 2025-07-10)
Field: Materials Science — Materials Chemistry

Improving the Water–Gas Shift Performance of a Co/CeO2 Catalyst for Hydrogen Production The aim of this study was to improve the water–gas shift efficiency of Co/CeO2 catalyst by incorporating praseodymium and rhenium. The catalysts were synthesized via combustion method and characterized using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) surface area analysis, Scanning Electron Microscope (SEM), H2-temperature programmed reduction (H2-TPR), NH3-temperature programmed desorption (NH3-TPD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS). These characterization techniques evaluate the increase of the surface acidity and oxygen vacancies in Co-based catalysts, which leads to an increase in water–gas shift performance because CO molecules prefer to react with surface oxygen, then followed by the production of CO2 and oxygen vacancies which act as active sites for H2O dissociation. The 1%Re4%Co/Ce-5%Pr-O catalyst exhibited a maximum CO conversion of 86% at 450 °C, substantially outperforming the 5%Co/Ce-5%Pr-O catalyst, which showed only 62% CO conversion at 600 °C. In addition, 1%Re4%Co/Ce-5%Pr-O catalyst is more resistant towards deactivation than 5%Co/Ce-5%Pr-O. The result presented that the catalytic activity of 1%Re4%Co/Ce-5%Pr-O catalyst was kept constant for the whole period of 50 h, while a 6% decrease in water–gas shift activity was found for the 5%Co/Ce-5%Pr-O catalyst. Moreover, the addition of rhenium into the Co/Ce-Pr-O catalyst reveals that the enhancement of oxygen vacancy concentration, oxygen mobility, and surface acidity, thereby enhances CO conversion efficiency. Water-gas shift reaction ; Hydrogen production ; Catalysis ; Hydrogen ; Production (economics) ; Environmental science ; Water gas ; Chemical engineering ; Materials science ; Waste management ; Business ; Chemistry ; Syngas ; Engineering ; Economics ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Hydrodesulfurization Studies
Authors: Derina Paramitasari | Okta Amelia | Karjawan Pudjianto | Musa Musa | Banon Rustiaty | Arni Supriyanti | Dyah Primarini Meidiawati | Okta Nama Putra | Yanuar Sigit Pramana | Yassaroh Yassaroh | Frita Yuliati | Jatmiko Eko Witoyo | Untia Kartika Sari
Source: Polysaccharides (article, 2025-11-14)
Field: Materials Science — Biomaterials

Hydroxypropyl Cellulose Research over Two Decades (2005–2024): A Systematic Review with Bibliometric Analysis and Translational Insights Hydroxypropyl cellulose (HPC) is a versatile cellulose ether with two standardized forms: highly substituted (H-HPC), which is water-soluble and thermoresponsive, and low-substituted (L-HPC), which is insoluble but swellable. This systematic review with bibliometric analysis aimed to map the global HPC research landscape (2005–2024), focusing on publication trends, research impact, and thematic directions. Original research articles and conference proceedings indexed in Scopus were included, while reviews and non-research items were excluded. The database was searched on 7 July 2025 using predefined strategies and analyzed using Excel for descriptive statistics and VOSviewer for network visualization. Risk of bias assessment was not applicable; data accuracy was ensured through duplicate removal and the use of standardized bibliometric indicators. A total of 1273 H-HPC and 92 L-HPC publications were analyzed. H-HPC research dominates multidisciplinary applications in drug delivery, 3D printing, thermochromic, and energy materials, whereas L-HPC remains focused on pharmaceutical disintegration and binding. Nevertheless, the field is constrained by reliance on commercial grades and a narrow application focus, leaving broader material innovations underexplored. HPC is positioned as a strategic polysaccharide derivative with expanding translational potential. Future studies should emphasize greener synthesis, advanced functionalization, and industrial scale-up. Funding: Supported by BRIN. Systematic review registration: INPLASY202590019. Hydroxypropyl cellulose ; Bibliometrics ; Multidisciplinary approach ; Systematic review ; Scopus ; Field (mathematics) ; Cellulose Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Chemistry and Chemical Engineering
Authors: Cryspian John Kimani | Fina J. Lesafi | Mtaki Thomas Maagi | Baraka Kichonge | Thomas Kivevele
Source: Polymer Composites (article, 2025-10-15)
Field: Materials Science — Biomaterials

Sustainable Plywood Production: Enhancing Cardanol Formaldehyde Bio‐Resin With Nanocellulose Fibers From Sugarcane Bagasse ABSTRACT With the rising demand for sustainable materials, the plywood industry is turning to bio‐resins as an eco‐friendlier alternative to traditional fossil‐based resins. However, the poor physio‐mechanochemical properties of the bio‐resins limit their applications. This study seeks to enhance these properties by integrating nanocellulose derived from sugarcane bagasse into cardanol formaldehyde resin. The resin was synthesized via polycondensation under acidic conditions, and nanocellulose was prepared using acidic hydrolysis. Nanocellulose was added at concentrations of 3%, 5%, 7%, and 10% to create reinforced nanocomposites, which were used to fabricate plywood panels and subjected to mechanical and physical properties tests. The modified resins were subjected to chemical and morphological tests. Results revealed significant improvements, with 7% nanocellulose resin achieving a peak breaking strength of 39.52 ± 2.1 MPa, compared to 13.16 ± 1.2 MPa for unmodified resin. While 10% nanocellulose reduced strength due to over‐interaction of the nanocellulose, all concentrations above 3% exceeded the 20 MPa industry standard. Thermal stability of the nanocomposite was enhanced, with decomposition and glass transition temperatures increasing to 473°C and 453°C, respectively. These findings underscore the potential of nanocellulose‐reinforced bio‐resins as high‐performance, sustainable materials for plywood manufacturing. Nanocellulose ; Bagasse ; Cardanol ; Thermal stability ; Nanocomposite ; Ultimate tensile strength ; Cellulose ; Formaldehyde Advanced Cellulose Research Studies ; Ginkgo biloba and Cashew Applications ; Lignin and Wood Chemistry