jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Di Wang | Wei Li | Junjie Cheng | Xiangxiang Xu | Xini Chu | Zeyu Feng | Nuo Sheng | Luqing Lin | Hongli Zhang | Xin Chen | Gang Zou
Source: Precision Chemistry (article, 2025-07-31)
Field: Chemistry — Organic Chemistry

Helix Regulation of Poly(phenylacetylene)s through the Interplay between Enantiomeric Excess and Temperature-Triggered Pendant Isomerization The isomerization of pendant groups plays a crucial role in modulating helical structures and biological activity in both biomacromolecule and dynamic helical conjugated polymers. While the effects of solvents, pH, and temperature on pendant isomerization and helix preference have been extensively studied, the combined influence of pendant isomerization and enantiomeric excess remains largely unexplored. Herein, we report a dynamic helical poly-(phenylacetylene) (PPA) system, poly-[<i>D</i> <sub><i>r</i></sub> -<i>co</i>-<i>L</i> <sub>(1-<i>r</i>)</sub>], in which the helix preference is dictated and nonlinearly amplified via the "majority rule" mechanism at low temperatures. Remarkably, temperature-triggered pendant isomerization can override this helix preference, leading to an "abnormal majority rule" behavior. By harnessing these dual effects, precise helix regulation is achieved, enabling helix inversion at high enantiomeric excess and chiral sustenance at low enantiomeric excess. A bifurcation point in helix preference facilitates the orthogonal control of polymer helicity, paving the way for programmable circularly polarized luminescence microarrays, with potential applications in information encoding and anticounterfeiting technologies. These findings provide a strategy for fine-tuning dynamic helical polymer structures. Phenylacetylene ; Isomerization ; Helix (gastropod) ; Enantiomer ; Chemistry ; Photoisomerization ; Stereochemistry ; Photochemistry ; Organic chemistry ; Catalysis ; Biology Synthesis and Properties of Aromatic Compounds ; Supramolecular Self-Assembly in Materials ; Organic Electronics and Photovoltaics
Authors: Shivang Saxena (20779420) | Akshay Kumar (1271757) | Naveen Yadav (10453004) | Subin Jung (835626) | Mohit K. Sharma (8263854) | Sang-Chae Jeon (1639609) | Bon Heun Koo (22420464)
Source: Figshare (article, 2025-10-13)
Field: Materials Science — Materials Chemistry

Influence of Oxidation Time on Defect Density andCrystallinity in Graphene Oxide Synthesized via Modified Hummer’sMethod Oxidation of graphite layers is a crucial intermediate step during the chemical exfoliation of graphene, directly influencing the layer thickness, defect density, and functional group distribution. However, the mechanism governing structural and chemical changes in this stage remains insufficiently understood. In this work, graphene oxide (GO) was synthesized via the modified Hummer’s method with controlled oxidation times of 6, 12, and 24 h, labeled as GO-T1, GO-T2, and GO-T3, respectively. XRD results showed nearly constant interlayer spacing but notable variations in crystallite size, indicating a time-dependent structural reorganization. FTIR and XPS analyses revealed that the overall oxygen content (C/O ratio) remained relatively stable, while the functional group distribution varied with oxidation time. Raman spectroscopy demonstrated a steady increase in the defect density over prolonged oxidation. Based on these findings, a time-dependent oxidation mechanism was proposed, offering a pathway to systematically understand and fine-tune GO properties through a controlled reaction time for practical applications. Crystallinity ; Graphene ; X-ray photoelectron spectroscopy ; Oxide ; Raman spectroscopy ; Crystallite ; Exfoliation joint Graphene research and applications ; Fiber-reinforced polymer composites ; Supercapacitor Materials and Fabrication
Authors: Jayanta Saikia | Trisha Dutta | Rohan Sharma | Pankaz K. Sharma | Apurba Kr. Barman | Alok Ch. Kalita
Source: Journal of Molecular Structure (article, 2025-11-21)
Field: Chemistry — Physical and Theoretical Chemistry

Synthesis, structural characterization, and energetic profiling of a pyrimidine-based cocrystal featuring a unique trifurcated hydrogen bond Cocrystal ; Non-covalent interactions ; Hydrogen bond ; Stacking ; Crystal structure ; Single crystal ; Crystal (programming language) ; Diffraction Crystallography and molecular interactions ; Crystal structures of chemical compounds ; Energetic Materials and Combustion
Authors: Mingxiu Tang | Yu Liao | Shuai Fang | Jiahao Tang | Runnan Zhang | Gang Han
Source: Angewandte Chemie (article, 2025-11-26)
Field: Materials Science — Materials Chemistry

Covalent Organic Framework Membranes with Polyelectrolyte‐Mediated Hierarchical Nanochannels for Ultrafast and Selective Water Decontamination Abstract Fine‐tuning hierarchical transport nanochannels in 2D covalent organic framework nanosheet (CON) membranes for ultrafast and selective molecular separation remains a challenging task in sustainable water purification. Here, a polyelectrolyte‐mediated hierarchical assembly strategy was conceived to precisely control the long‐range stacking order of CONs, which diminishes structural defects and optimizes the size and microenvironment of both intrinsic in‐plane pores and interlayer nanochannels. This dual functionalization of the hierarchical pore channels in CON membrane selectively retards the permeation of organic micropollutants (OMPs) while significantly facilitating the rapid transport of salt ions and water molecules, culminating in unparalleled high water permeance (i.e., 72 L m −2 h −1 bar −1 ) and ions/OMPs selectivity (i.e., 438), outperforming state‐of‐the‐art membranes. This work provides a compelling platform for precise regulation of the pore architecture of CON membranes for ultrafast and selective water decontamination. Membrane ; Permeance ; Stacking ; Covalent organic framework ; Metal-organic framework ; Covalent bond ; Permeation ; Nanosheet ; Selectivity Covalent Organic Framework Applications ; Membrane Separation Technologies ; Nanopore and Nanochannel Transport Studies
Authors: D. O. Bagdanova | D. V. Serebrennikov | N. A. Filippova | V. R. Bikbaeva | A. I. Malunov | D. Sh. Sabirov | R. Z. Kuvatova | O. S. Travkina | M. R. Agliullin
Source: Petroleum Chemistry (article, 2025-10-01)
Field: Chemistry — Inorganic Chemistry

Controlling Secondary Porosity and Acidity in Micro–Mesoporous SAPO-11 via Silica Content for Efficient n-Hexadecane Hydroisomerization Micropore diffusion limitations impair the performance of SAPO-11-supported bifunctional catalysts in the hydroisomerization of long-chain n-paraffins (C7+), reducing their activity, selectivity, and stability. These diffusion constraints can be mitigated by introducing secondary porosity and reducing the crystallite size. This study investigates the effect of the silica content (varied via the SiO2/Al2O3 molar ratio) on these parameters. The physicochemical properties of the synthesized samples were characterized by XRD, SEM, 29Si MAS NMR, NH3-TPD, and some other methods. Increasing the SiO2/Al2O3 ratio was shown to reduce the size of primary nanocrystals and generate a well-developed mesoporous structure. At SiO2/Al2O3 ratios ≥ 0.3, the extent of silicon incorporation and the concentration of acid sites reach a maximum, while a decrease in crystallinity was observed. The most developed hierarchical porous structure, featuring an external surface area of 67 m2/g and a mesopore volume of 0.19 cm3/g, was achieved at a SiO2/Al2O3 ratio of 0.1. In the hydroisomerization of n-hexadecane, the sample synthesized with a SiO2/Al2O3 ratio of 0.3—which exhibited an optimal combination of high acidity and small nanocrystal size—achieved the highest conversion and i-C16 selectivity. Therefore, fine-tuning the silica content is an effective strategy for the targeted design of high-performance hydroisomerization catalysts. Crystallinity ; Porosity ; Mesoporous material ; Microporous material ; Bifunctional ; Crystallite ; Molar ratio ; Nanocrystal Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis and Hydrodesulfurization Studies
Authors: Nunzio Matera | Alessio Bussolari | Michele Mancinelli | Roberta Coccia | Nicolò Santarelli | Andrea Pellegrini | Andrea Mazzanti
Source: Angewandte Chemie International Edition (article, 2025-12-12)
Field: Chemistry — Organic Chemistry

Aminoboranes as Rationally Tuned Organic Photosensitizers for Energy Transfer Catalysis We report a new class of rationally designed organic photosensitizers based on boron-nitrogen-substituted scaffolds, capable of mediating challenging triplet energy transfer (EnT) reactions under visible-light irradiation. Guided by DFT and TD-DFT calculations, we modulated the twisted intramolecular charge transfer (TICT) character of the excited state through strategic substitution on the carbazole-borane framework, allowing fine-tuning of both absorption and triplet energy levels (E<sub>T</sub> = 63-70 kcal mol<sup>-1</sup>). The most effective catalyst outperformed traditional Ir- and xanthone-based sensitizers across benchmark EnT reactions, including E/Z isomerizations, [2 + 2] photocycloadditions, and [1,3]-sigmatropic rearrangement. This B-N system enables the sensitization of coumarin-related substrates with E<sub>T</sub> ≥ 65 kcal mol<sup>-1</sup>, which was previously inaccessible to fully organic EnT photocatalysts. These results establish a new design principle for modular, high-energy triplet sensitizers based on organic aminoborane scaffolds. Intramolecular force ; Catalysis ; Excited state ; Energy transfer ; Charge (physics) ; Absorption (acoustics) ; Photosensitizer ; Triplet state Radical Photochemical Reactions ; Organoboron and organosilicon chemistry ; Advanced Photocatalysis Techniques
Authors: Jason F. Weaver | Shuting Xiang | Jovenal Jamir | Ulrike Küst | Lisa Rämisch | Andrea Grespi | Harald Wallander | Johan Zetterberg | Steven Arias | Esteban L. Fornero | Prahlad K. Routh | Shengjie Zhang | John S. Miller | Rajeev Kumar | Eric A. Stach | J. Anibal Boscoboinik | M. M. Montemore | E. Charles H. Sykes | Jan Knudsen | J. Biener | Lindsay R. Merte | Anatoly I. Frenkel
Source: Angewandte Chemie International Edition (article, 2025-10-14)
Field: Materials Science — Materials Chemistry

Self‐Stabilized Heterometallic Pair Sites for Selective Ethanol Dehydrogenation on Pt–Cr–Ag Alloy Catalysts Self-stabilized, heterometallic pair-sites can enable fine-tuning of catalytic functionality while also mitigating dynamic structural changes that degrade catalytic performance. This study demonstrates the development and characterization of trimetallic Pt<sub>x</sub>Cr<sub>x</sub>Ag<sub>1-2x</sub> (x ≤ 0.1) alloys with active Pt-Cr pair-ensembles for non-oxidative ethanol dehydrogenation, leveraging predictions that favorable bonding stabilizes Pt-Cr pairs diluted in Ag. Operando X-ray absorption spectroscopy confirms the preferential formation and stability of Pt-Cr pairings dispersed throughout the Ag matrix, and ambient-pressure X-ray photoelectron spectroscopy shows that Pt-Cr sites have significant activity for ethanol dehydrogenation, while suppressing reaction processes that deactivate binary Pt-Ag and Cr-Ag alloys. This work demonstrates that stabilizing heterometallic pair sites within trimetallic alloys provides a new avenue for designing catalysts with discrete active sites that are durable and highly selective. Catalysis ; Dehydrogenation ; X-ray photoelectron spectroscopy ; Ethanol ; Alloy ; Spectroscopy ; Active site Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Deniz Karaman (22613415) | Elif Akar (22613418) | Aytül Saylam (11433100) | Salih Özçubukçu (2172220) | Emre Bukusoglu (1622437)
Source: Figshare (article, 2025-11-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineered Fullerene-BasedEnzyme Mimics for EnhancedSensing of Aqueous-Phase Reactions Using Liquid Crystals The responsive interfaces formed by thermotropic liquid crystals (LC) and aqueous phases have been utilized in reactive and catalytic applications, yet their utilization in enzymatic studies has been dominated by natural enzymes. We introduced fullerene-based enzyme mimics and investigated the enzyme mimic-chemistry-dependent response characteristics of LC–aqueous interfaces. We employed hydrophilic and hydrophobic modifications to the fullerene-based enzyme mimics and performed structure and response characterizations of the LC–aqueous interfaces for tracking aqueous-phase catalytic hydrolysis of <i>p</i>-nitrophenyl acetate (<i>p</i>NPA) in solutions in contact with nematic 4-pentyl-4’-cyanobiphenyl (5CB) droplets. Polarized light microscopy revealed temporal 5CB droplet configuration changes upon substrate hydrolysis, while interfacial tension measurements and UV–vis spectrophotometry provided insight into adsorption characteristics, interfacial structuration, and reaction kinetics. Our findings demonstrated two distinct interfacial structuring: the enzyme-immobilized interfaces and the interfaces formed with the adsorption–desorption equilibrium of enzyme mimics. We showed that the tailored modifications of fullerene-based enzyme mimics significantly influenced the LC responsiveness toward enzymatic <i>p</i>NPA hydrolysis. The design flexibility of fullerene-based enzyme mimics allows for fine-tuned control of interfacial properties, significantly improves LC sensitivity, and promises to advance synthetic enzyme designs for use in biochemical sensing, environmental monitoring, and diagnostic technologies. Thermotropic crystal ; Substrate (aquarium) ; Liquid crystal ; Catalysis ; Enzyme ; Surface tension ; Enzyme catalysis ; Aqueous solution Liquid Crystal Research Advancements ; Lipid Membrane Structure and Behavior ; Advanced Materials and Mechanics
Authors: Medy C. Nongbe (5634617) | Samuel Calderoni (18947313) | Guillaume Bretel (5634611) | Marie Denis (654071) | Erwan Le Grognec (8474760) | François-Xavier Felpin (1754377)
Source: Figshare (article, 2025-09-05)
Field: Materials Science — Biomaterials

Cellulose Paper-BasedAdsorbent of Heavy Metals inWater Fabricated by One-Step Ultrafast Ligation of Diazofluorene This study outlines the development of a cellulose paper-based adsorbent, Cell-Flu, achieved by an innovative covalent ligation of 4,5-diazafluorene motifs to cellulose paper. The ultrafast approach entails the insertion of 9-diazo-4,5-diazafluorene into the O–H bonds present within the glucose units of cellulose under catalyst-free conditions. The grafting occurs in only 15 min at 25 °C through a simple impregnation strategy. Through thorough experimentation, we fine-tuned the adsorption properties of Cell-Flu in aqueous media for Ni(II) and Cu(II) by adjusting pH levels, contact duration, and adsorbent dose. Additionally, we describe the capability of Cell-Flu to adsorb other heavy metals like Pb(II), Cd(II), and Pd(II), uncovering its broader metal removal potential. High levels of remediation, in the range of 93–98%, were obtained for all tested metals over a period of 1 to 3 h. The interaction between Cell-Flu and metal species at the equilibrium is most accurately described by the Temkin isotherm. Cellulose ; Adsorption ; Aqueous solution ; Metal ; Covalent bond ; Grafting Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Nannapat Kaewnukulkit | Sasiwan Boonmak | Nisanart Traiphol | Rakchart Traiphol
Source: Materials Today Communications (article, 2025-09-11)
Field: Chemistry — Organic Chemistry

Synthesis of polydiacetylene/Zn2 + /ZnO nanocomposites in alcohols for colorimetric detection of temperature and fatty acids Nanocomposite ; Cationic polymerization ; Thermochromism ; Solvent ; Polymer ; Methanol ; Polypropylene ; Polyethylene Polydiacetylene-based materials and applications ; Advanced Chemical Sensor Technologies ; Antimicrobial Peptides and Activities
Authors: Yana Maudens | Gerben Debruyn | Eva Loccufier | Lode Daelemans | Elena Savino | Cinzia Tonetti | Claudia Vineis | Alessio Varesano | Matthew D. Shawkey | Liliana D’Alba | Karen De Clerck
Source: Materials Today Bio (article, 2025-07-02)
Field: Materials Science — Biomaterials

Modular design of biomimetic electrospun keratin composites for tunable gaseous sorption inspired by reptile eggshells Biomimicry, the replication of natural structures, is an emerging strategy in materials engineering for developing advanced functional materials. Reptile eggshells serve as compelling models for tunable bioinspired material design due to their diversity in forms and functions. This study presents a modular approach to designing keratin-based composites with customizable vapor sorption behavior. Inspired by reptile eggshells, four key biomimetic components were reconstructed: (1) electrospun keratin membranes resembling the fibrous shell membrane, (2) an egg protein matrix replicating the proteinaceous eggshell matrix, (3) calcium carbonate (CaCO<sub>3</sub>) particles introducing mineralization, and (4) a paraffin coating representing the lipid-rich cuticle layer. The modular accuracy of these biomimetic models was validated by comparison with representative reptile eggshells through Scanning Electron Microscopy analysis and Fourier-Transform Infrared Spectroscopy. Dynamic Vapor Sorption (DVS) analysis confirmed that varying the CaCO<sub>3</sub> content allows precise control over the absorption profiles, ranging from low to high sorption values. Additionally, integrating the organic matrix and lipid coating enabled fine-tuning of the sorption properties. The resulting biomimetic composites exhibited sorption characteristics comparable to those of natural eggshells, including <i>Caiman crocodilus</i> (low absorption) and <i>Pantherophis guttatus</i> (high absorption), demonstrating the effectiveness of the modular design strategy. These findings establish a foundation for engineering advanced biocompatible materials with adaptable sorption behavior, offering potential applications in moisture-regulating wound dressings, tissue engineering scaffolds, sustainable packaging, and filtration systems. Sorption ; Composite material ; Materials science ; Eggshell ; Modular design ; Adsorption ; Chemistry ; Computer science ; Organic chemistry ; Ecology Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Dyeing and Modifying Textile Fibers
Authors: Chi Li | Jixiang Guo | Li Wang | Junjie Luo | Qiming Huang | Wenlong Zhang | Pengcheng Xue
Source: Journal of Analytical and Applied Pyrolysis (article, 2025-11-13)
Field: Chemistry — Analytical Chemistry

Controllably synthesized hydrophobic/oleophilic MOF for improving the efficiency of in situ low-temperature catalytic pyrolysis of heavy oil Catalysis ; Asphaltene ; Dispersion (optics) ; Heteroatom ; Economies of agglomeration ; Pyrolysis ; Hydrogen ; Product distribution Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Catalysis and Hydrodesulfurization Studies
Authors: Hoang Trung Ngon | Tuấn Đình Phan | Kieu Do Trung Kien | Tran Anh Khoa | T. Khanh | Vo Ngoc Tuyet
Source: Indonesian Journal of Chemistry (article, 2025-03-25)
Field: Materials Science — Materials Chemistry

Influence of NaOH Concentration on the Crystallization and Phase Development of Titanium Dioxide Derived from Titanium Slag via Hydrothermal Processing The hydrothermal method presents a promising approach for synthesizing high-quality rutile TiO2 pigments from titanium slag, utilizing controlled NaOH concentrations to modulate crystalline and morphological properties. This study examined the effects of varying NaOH concentrations on the crystallization and phase composition of TiO2 derived from titanium slag. Mixtures of titanium slag and NaOH underwent hydrothermal treatment at 200 °C for 18 h, and the resulting TiO2 samples were characterized using X-ray diffraction and scanning electron microscopy to evaluate phase composition and morphology. The results indicated that NaOH concentrations below 600 g/L promoted the formation of well-ordered, highly crystalline TiO2 with uniform crystal sizes. Conversely, higher NaOH concentrations increased the proportions of rutile and anatase phases, underscoring the significant impact of NaOH concentration on phase development. This study emphasizes the potential of the hydrothermal method in fine-tuning the properties of TiO2 for optimized pigment applications through adjustments in NaOH concentration. Chemistry ; Hydrothermal circulation ; Crystallization ; Titanium dioxide ; Titanium ; Phase (matter) ; Slag (welding) ; Chemical engineering ; Hydrothermal synthesis ; Metallurgy ; Materials science ; Organic chemistry Catalytic Processes in Materials Science
Authors: Parisa Afshari | Roushan Khoshnavazi | Mohammad Ali Rezvani
Source: Inorganic Chemistry Communications (article, 2025-06-06)
Field: Materials Science — Materials Chemistry

CCD design and optimization of a novel sandwich type polyoxometalate inorganic/organic nanocomposite catalyst for efficient and sustainable photocatalytic oxidative desulfurization Polyoxometalate ; Photocatalysis ; Catalysis ; Flue-gas desulfurization ; Nanocomposite ; Oxidative phosphorylation ; Bimetallic strip ; Materials science ; Chemical engineering ; Chemistry ; Nanotechnology ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Catalysis and Hydrodesulfurization Studies ; Chemical Synthesis and Reactions
Authors: Mengyi Zhao | Bofan Zhang | Yuxuan Li | Y. G. Li | Shiro Kubuki | Liang Zhang | Yang-Chun Yong
Source: Chemical Engineering Journal (article, 2025-09-17)
Field: Chemistry — Electrochemistry

Tailoring the d-band electronic structure of metal sites to regulate oxidation pathways for advanced contaminant elimination Catalysis ; Rational design ; Degradation (telecommunications) ; Active center ; Electronic structure ; Electronic effect ; Metal ; Transition metal ; Density functional theory ; Kinetics Electrochemical Analysis and Applications ; Advanced Photocatalysis Techniques ; Advanced oxidation water treatment
Authors: N. Merkhatuly | Ablaykhan Iskanderov | Saltanat B. Abeuova | Amantay Iskanderov | Gulpan Kadirberlina | Ainur Seitkan | Arailym Kemelbekova
Source: Chemical Bulletin of Kazakh National University (article, 2025-03-31)
Field: Chemistry — Physical and Theoretical Chemistry

Synthesis, electronic and emission spectroscopy of diphenylamine-azulene co-oligomers New strategies for creating functional materials are of great interest for the further development of optoelectronic devices such as organic field-effect transistors (OFETs), organic light emitting diodes (OLEDs), dye-sensitized organic solar cells (DSSCs) and others. In this area, research has focused on the application of various building blocks that can fine-tune the electronic structure of materials to optimize the fabrication performance and morphology. To date, the most effective molecules as building block are aromatic hydrocarbons, for example azulenes. In this study, new conjugated diphenylamine-azulene co-oligomers with linear and branched structures were synthesized with high yields via the Suzuki–Miyaura cross-coupling reaction. The obtained co-oligomers exhibit a pronounced ability to absorb and emit visible light in the 400–700 nm range. It was demonstrated that these unique photophysical properties, particularly the intense emissions in the green and orange photoluminescence range, result from the electron-donating properties of diphenylamine groups and the expansion of π-conjugation, which significantly alters the electronic structure of azulene, including the levels and energy gaps of the frontier HOMO-LUMO orbitals. These findings provide a rational approach to designing a series of new conjugated co-oligomers based on diphenylamine-azulenes for optoelectronic and photonic devices. Azulene ; Diphenylamine ; Spectroscopy ; Chemistry ; Photochemistry ; Emission spectrum ; Physical chemistry ; Materials science ; Organic chemistry ; Physics ; Spectral line Photochemistry and Electron Transfer Studies ; Synthesis and Properties of Aromatic Compounds ; Photochromic and Fluorescence Chemistry