jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gabriel Silvestrin | M. A. G. Andreoli | Edson P. Soares | Elita Fontenele Urano de Carvalho | Almir Oliveira Neto | R.F.B. De Souza
Source: Physchem (article, 2025-07-28)
Field: Materials Science — Materials Chemistry

Scalable Synthesis of 2D TiNCl via Flash Joule Heating A scalable synthesis of two-dimensional titanium nitride chloride (TiNCl) via flash Joule heating (FJH) using titanium tetrachloride (TiCl4) precursor has been developed. This single-step method overcomes traditional synthesis challenges, including high energy consumption, multi-step procedures, and hazardous reagent requirements. The structural and chemical properties of the synthesized TiNCl were characterized through multiple analytical techniques. X-ray diffraction (XRD) patterns confirmed the presence of TiNCl phase, while Raman spectroscopy data showed no detectable oxide impurities. Fourier transform infrared spectroscopy (FTIR) analysis revealed characteristic Ti–N stretching vibrations, further confirming successful titanium nitride synthesis. Transmission electron microscopy (TEM) imaging revealed thin, plate-like nanostructures with high electron transparency. These analyses confirmed the formation of highly crystalline TiNCl flakes with nanoscale dimensions and minimal structural defects. The material exhibits excellent structural integrity and phase purity, demonstrating potential for applications in photocatalysis, electronics, and energy storage. This work establishes FJH as a sustainable and scalable approach for producing MXenes with controlled properties, facilitating their integration into emerging technologies. Unlike conventional methods, FJH enables rapid, energy-efficient synthesis while maintaining material quality, providing a viable route for industrial-scale production of two-dimensional materials. Joule heating ; Flash (photography) ; Scalability ; Materials science ; Computer science ; Joule (programming language) ; Nuclear engineering ; Electrical engineering ; Physics ; Engineering ; Composite material ; Operating system ; Optics MXene and MAX Phase Materials ; Inorganic Chemistry and Materials ; 2D Materials and Applications
Authors: Guohui Yang | Pinyi He | Jianliang Bai | Fu Qin | Xinyu Wang | Shengyu Qian | Xu Yu | Yongkang Yao | Lili Ren
Source: Small (article, 2025-08-08)
Field: Materials Science — Materials Chemistry

Achieve Phosphorescence Activation Through the Modulation of Intermolecular Forces within the Matrix Carbon dots (CDs)-based phosphorescent materials have attracted significant attention due to their widespread applications in anti-counterfeiting technologies, bioimaging, optoelectronic devices, and other fields. However, synthesizing high-efficiency phosphorescent CDs materials and elucidating their emission mechanisms remain critical challenges. In this study, phosphorescence in CDs is successfully activated by modulating intermolecular forces within the crystalline matrix. Experimental results demonstrate that precise spatial matching between matrix vacancies and guest carbon dots, achieved through silica introduction to regulate matrix-driven interactions, is critical for this phenomenon. Notably, a phosphorescence quantum yield as high as 8.79% is achieved. This work provides mechanistic insights into phosphorescence generation in crystalline carbon dots and establishes a novel strategy for designing high-performance phosphorescent carbon dot materials. Phosphorescence ; Materials science ; Intermolecular force ; Nanotechnology ; Matrix (chemical analysis) ; Quantum dot ; Quantum yield ; Carbon fibers ; Optoelectronics ; Molecule ; Chemistry ; Fluorescence ; Physics ; Optics Luminescence and Fluorescent Materials ; Carbon and Quantum Dots Applications ; Molecular Sensors and Ion Detection
Authors: Tamara Nagel | Lisa Jurkiewicz | Frank Hauke | Andreas Hirsch
Source: physica status solidi (b) (article, 2025-08-31)
Field: Chemistry — Organic Chemistry

Laser‐Initiated Covalent Functionalization of Graphene Using Perfluorophenylazides with Local Addend‐Binding Control This study investigates the laser‐activated covalent functionalization of graphene using methyl‐4‐azidotetrafluorobenzoate (PFPA‐CO 2 Me) as heterobifunctional model compound. By introducing perfluorophenyl azides to the portfolio of suitable precursors, this study achieves a successful, locally controlled covalent functionalization with the attachment of in situ generated singlet aryl nitrene radicals on graphene. Its results indicate that the reaction is likely initiated by a hot electron injection from graphene, acting as a photosensitizer, to the PFPA. Scanning Raman microscopy reveals clear signatures of covalent attachment, demonstrating the tunable control of the degree of functionalization by adjusting laser irradiation parameters. At higher laser powers and prolonged irradiation times, a competing photopolymerization reaction of the highly reactive nitrene intermediates is observed, leading to the formation of disordered carbon and polymeric films, highlighting a key challenge in process control. Kelvin probe force microscopy measurements confirm a tunable drop in surface potential in functionalized regions, directly correlating with the degree of functionalization due to the electron‐withdrawing nature of the attached moieties. This work broadens the scope of laser‐triggered functional moiety attachment to graphene, paving the way for the precise manipulation of its electronic properties and the fabrication of novel, locally controlled heterostructures for electronic applications. Surface modification ; Covalent bond ; Covalent binding ; Graphene ; Laser ; Chemistry ; Nanotechnology ; Materials science ; Optics ; Physics ; Organic chemistry ; Physical chemistry Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Porphyrin and Phthalocyanine Chemistry
Authors: Yicheng Zhong | Peisen Liao | Pingping Jiang | Yuhao Zhang | Jiawei Kang | Shikun Xie | Feng Ren | Yanan Fan | Qinghua Liu | Guangqin Li
Source: Angewandte Chemie (article, 2025-02-18)
Field: Chemistry — Inorganic Chemistry

Ionic‐Fence Effect in Au Nanoparticle‐Loaded UiO‐66 Metal–Organic Frameworks for Highly Chemoselective Hydrogenation Abstract The chemoselective reaction are vital for fine chemicals, which requires economical and environmentally friendly catalysts. In order to improve the selectivity of multi‐reaction competition, herein, we propose a novel ionic‐fence strategy to synthesize heterogeneous catalyst for efficient hydrogenation. Practically, UIO‐66 metal–organic frameworks (MOF) modified with pyridinium‐linker has been constructed through post‐synthetic chains with paired anion via quaternization and ion exchange to form ionic‐fence MOF (IFMOF‐Cl), which can manage the adsorption mode of nitro substrate, further confine the formation of metal nanoparticles with high dispersity. The optimal Au@IFMOF‐Cl catalyst demonstrates satisfactory selectivity for hydrogenation of nitro group compared to acetylene group in 4‐nitrophenylacetylene. Specifically, it owns a high yield of 4‐aminophenylacetylene (~97 %) with ultra‐high catalytic efficiency (3880 h −1 TOF) and long stability, far superior to other catalysts without ionic fence effect. Adsorption experiments and density functional theory studies reveal that the incorporation of ionic fence could modulate the adsorption energy of nitro group, which is responsible for the high selectivity enhancement. Notably, this ionic‐fence strategy exhibits comprehensive universality towards a wide range of substrates (23 kinds in total), providing a promising avenue for precisely engineering the internal microenvironments of catalysts to achieve highly selective synthesis of fine chemicals. Fence (mathematics) ; Nanoparticle ; Ionic bonding ; Metal-organic framework ; Ionic liquid ; Chemistry ; Metal ; Chemical engineering ; Materials science ; Nanotechnology ; Catalysis ; Organic chemistry ; Ion ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Extraction and Separation Processes ; Machine Learning in Materials Science
Authors: Javier Adrio | Nuria Rodríguez | Inés Alonso | Juan C. Carretero | C. González
Source: ChemRxiv (article, 2025-08-11)
Field: Chemistry — Organic Chemistry

Chemodivergent Cobalt-Catalyzed Annulation of Aliphatic Amides with Maleimides: (4+1) and (3+2) Pathways for Selective Synthesis Chemodivergent annulation of aliphatic amides with maleimides has been achieved through either cobalt-catalyzed (4+1) or (3+2) processes. These protocols, utilizing a readily available CoII catalyst, offer a highly efficient method for the synthesis of a diverse range of spiro-γ-lactams (spiropyrrolidin-2-ones) and bicyclic pyrrolidin-2,5-diones. The combination of DFT and experimental studies provides valuable insights into the mechanisms of both processes, elucidating the observed diastereo- and chemoselectivity. Annulation ; Chemoselectivity ; Catalysis ; Cobalt ; Chemistry ; Combinatorial chemistry ; Bicyclic molecule ; Organic chemistry Advanced Synthetic Organic Chemistry ; Chemical Synthesis and Analysis ; Catalytic C–H Functionalization Methods
Authors: Liza Briant | Alexandre Fürstenberg
Source: CHIMIA International Journal for Chemistry (article, 2025-04-30)
Field: Chemistry — Organic Chemistry

Enhancing the Brightness of Red-emitting Fluorophores in Aqueous Solution by Molecular Encapsulation Fluorescence spectroscopy and microscopy in biomolecular environments are usually performed in aqueous solution and preferably using red-emitting dyes. However, water quenches their fluorescence. We explore in this contribution how host-guest interactions between red-emitting fluorophores and macrocycles such as cyclodextrins and cucurbiturils can prevent quenching by shielding the dyes from water, thereby enhancing their brightness. We successfully apply this strategy in super-resolution imaging. Aqueous solution ; Fluorescence ; Cucurbituril ; Brightness ; Photochemistry ; Quenching (fluorescence) ; Chemistry ; Materials science ; Spectroscopy ; Nanotechnology ; Molecule ; Supramolecular chemistry ; Organic chemistry ; Optics Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials ; Laser-Matter Interactions and Applications
Authors: Rukiye Nur Üngür | Gülşah Gürbüz | Emrah Kırtıl
Source: GIDA / THE JOURNAL OF FOOD (article, 2025-04-24)
Field: Materials Science — Polymers and Plastics

PANCAR KABUĞUNUN NANOSELÜLOZ İLE GÜÇLENDİRİLMİŞ BİYOKOMPOZİT FİLM ÜRETİMİ İÇİN DEĞERLENDİRİLMESİ Petrol bazlı ambalajların yaygın kullanımı çevre kirliliğine önemli ölçüde katkıda bulunmakta olup, sürdürülebilir alternatifleri zorunlu kılmaktadır. Bu çalışma, bol miktarda tarımsal yan ürün olan pancar kabuğunu değerlendirerek, mekanik ve bariyer özelliklerini artırmak amacıyla kristalin nanoselüloz (CNC) ile güçlendirilmiş biyokompozit filmlerine dahil etmeyi hedeflemiştir. Filmler, pancar kabuğu, jelatin ve gliserolün karıştırılmasıyla üretilmiş, ardından %3 ve %6 CNC eklenmiştir. Filmler dökülmüş, kurutulmuş ve kalınlık, opaklık, renk, suda çözünürlük, çekme mukavemeti, kopma uzaması ve su buharı geçirgenliği açısından analiz edilmiştir. İstatistiksel analiz, formülasyonlar arasında anlamlı farklar belirlemiştir. %6 CNC eklenmesi, kalınlığı 0.12 mm'den 0.26 mm'ye çıkarmış, opaklığı %40 artırmış, çözünürlüğü %60'tan %40'ın altına düşürmüş, çekme mukavemetini 10 MPa'dan 15.6 MPa'ya yükseltmiş ve su buharı geçirgenliğini %70'in üzerinde azaltarak 0.46 ng·m⁻¹·s⁻¹·Pa⁻¹ seviyesine indirmiştir. Sonuç olarak, CNC takviyesi, pancar kabuğuna dayalı biyokompozit filmlerin mekanik ve bariyer özelliklerini başarıyla geliştirmiş olup, uygulanabilir sürdürülebilir bir ambalaj çözümü sunmaktadır. Mathematics ; Medicine Conducting polymers and applications ; Polydiacetylene-based materials and applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Gang Zhang | Qianqian Wang | Yi Zou | Ying Jin | Jingang Wang
Source: Chemistry (article, 2025-08-25)
Field: Chemistry — Organic Chemistry

Physical Mechanisms of Linear and Nonlinear Optical Responses in Ferrocene-Embedded Cycloparaphenylenes This study employs molecular orbital (MO) analysis, density of states (DOS) analysis, and advanced techniques such as charge density difference (CDD), transition density matrix (TDM), transition electric dipole moment density (TEDM), and transition magnetic dipole moment density (TMDM) to systematically investigate the electronic structure characteristics of Fc-[8]CPP and Fc-[11]CPP. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), the π-electron delocalization properties and optical behaviors of these molecules were analyzed. Furthermore, their responses to external electromagnetic fields were explored through electronic circular dichroism (ECD) and Raman spectroscopy, comparing chiral optical responses and electron–vibration coupling effects to elucidate their photophysical properties. The results reveal that the HOMO-LUMO energy gaps of Fc-[8]CPP and Fc-[11]CPP are 5.81 eV and 5.95 eV, respectively, with a slight increase as ring size grows; Fc-[8]CPP exhibits a stronger chiral response, while Fc-[11]CPP shows reduced chirality due to enhanced symmetry. Finally, TD-DFT calculations demonstrate that their optical absorption is dominated by localized excitations with partial charge transfer contributions. These findings provide a theoretical foundation for designing conjugated macrocyclic materials with superior optoelectronic performance. Ferrocene ; Nonlinear system ; Nonlinear optical ; Materials science ; Computer science ; Physics ; Quantum mechanics ; Electrochemistry ; Electrode Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Nonlinear Optical Materials Research
Authors: Xiaoqi Ji | Manuel Einsiedler | Paul M. D’Agostino | Jennifer Herrmann | Rolf Müller | Tobias A. M. Gulder
Source: ChemRxiv (preprint, 2025-05-21)
Field: Chemistry — Organic Chemistry

A Chemo-Enzymatic Platform for Furanolide Synthesis and Functional Exploration Furanolides represent an emerging class of natural products known for their structural diversity and potent bioactivities, including antibiotic, cytotoxic, or algicidal effects. The systematic exploration of their biological activity profiles for the discovery of new hits for drug development thus constitutes a promising endeavor. However, their low natural abundance and the resulting difficul-ty in obtaining sufficient quantities have limited further in-depth investigations into their biological activity and structure-activity relationships (SAR). Building on our recent discovery of biosynthetic enzymes catalyzing furanolide core-structure assembly, we herein developed a cost-effective, one-pot enzymatic toolbox that enables the fast generation of hundreds of furanolide structural analogs. We systematically evaluated antimicrobial activities and cytotoxicity against the A549 lung cancer cell line for a repre-sentative selection of library congeners and explored their SAR. Several derivatives demonstrated significant cytotoxicity, particu-larly against lung cancer stem cells, offering promising insights into the development of furanolides as potential anticancer agents. Additionally, some analogs displayed promising antibacterial activity against important Gram-positive pathogens such as Staphylo-coccus aureus. Enzyme ; Chemistry ; Computer science ; Computational biology ; Biology ; Biochemistry Carbohydrate Chemistry and Synthesis ; Synthetic Organic Chemistry Methods
Authors: Xuyun Peng | Xiaojun Tan | Wei Tan | Jian Huang | C.X. Ding | Yushan Yang | Jijun Yang | Haitao Chen | Guo Liang | Qingmao Zhang
Source: Micromachines (article, 2025-08-28)
Field: Materials Science — Surfaces, Coatings and Films

Preparation of Hydrophobic Glass Surfaces by Femtosecond Laser Functional glass surfaces with tunable wettability are of growing interest in optical, biomedical, and architectural applications. In this study, we investigate the influence of femtosecond laser processing parameters-including power, scanning speed, and repetition rate-on the surface morphology, wettability, and optical properties of Panda glass. Laser structuring generated microscale ablation features and increased surface roughness (arithmetic mean height, Sa, rising from ~0.02 µm for pristine glass to ~1.85 µm under optimized conditions). The treated surfaces exhibited enhanced hydrophobicity, with static water contact angles up to ~82° and sliding angles exceeding 50°, indicating significant droplet pinning. Optical characterization further showed a reduction in transmittance at 550 nm from ~92% (pristine) to ~68% after laser treatment, consistent with increased scattering by surface textures. These findings demonstrate that femtosecond laser processing is an effective mask-free method to enhance the hydrophobicity of glass surfaces and establish clear process-structure-property relationships, providing guidance for future optimization toward superhydrophobic performance. Materials science ; Femtosecond ; Wetting ; Transmittance ; Contact angle ; Laser ; Microscale chemistry ; Surface roughness ; Optics ; Surface finish ; Laser ablation ; Composite material ; Optoelectronics Surface Modification and Superhydrophobicity ; Laser Material Processing Techniques ; Adhesion, Friction, and Surface Interactions
Authors: Molnár Ákos‐Sándor | Réka Barabás
Source: Computer Applications in Engineering Education (article, 2025-08-06)
Field: Chemistry — Physical and Theoretical Chemistry

Development of a Real‐Time Monitoring Sensor Box for the Purpose of Chemistry Lab Usage ABSTRACT This study presents a sensor box designed to conduct scientific research and to motivate other young students in a chemistry university environment to learn about sensors and their usefulness. The main focus of this study is on the usability and designs of this particular sensor box that we developed using accessible components: a Raspberry Pi 5, an Arduino Uno, and DFRobot's Pro sensors for temperature, conductivity and pH measurements along with developing the necessary software to conduct these measurements in the most convenient way, which includes creating a GUI, a data saving script, and automating the measurement process. To test the functionality of this sensor box, we utilized it to monitor hydroxyapatite (HAP) formation reaction to observe the changes in conductivity and pH throughout the process. Computer science ; Process engineering ; Systems engineering ; Data science ; Engineering Various Chemistry Research Topics ; Advanced Chemical Sensor Technologies ; Analytical Chemistry and Sensors
Authors: Janek Bernzen | Karl‐Michael Weitzel
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Alkali diffusion in niobium doped SrTiO <sub>3</sub> – transport pathways, diffusion coefficients and activation energies The diffusion characteristics of potassium and rubidium in niobium-doped strontium titanate single crystals were systematically investigated over a range of temperatures. Charge attachment induced transport (CAIT) experiments were employed to induce diffusion by continuous deposition of alkali ions onto the sample surface. Subsequent analysis of the samples using time-of-flight secondary ion mass spectrometry (ToF-SIMS) depth profiling revealed bimodal concentration profiles for all experiments, for both potassium and rubidium. These profiles were modeled assuming a superposition of two mechanisms, identifying two distinct transport pathways, each characterized by a specific diffusion coefficient. The temperature dependence of the diffusion coefficients was evaluated using an Arrhenius approach, enabling the determination of two activation energies for each alkali ion. The process with a lower diffusion coefficient and lower activation energy is attributed to interstitial transport, while the process with a higher diffusion coefficient and higher activation energy correlates with diffusion mediated by defects and is similar between the alkali ions. This study provides insight into the complex interplay between defect chemistry and ion transport mechanisms in niobium-doped strontium titanate, following a previous study on potassium diffusion in undoped strontium titanate. Niobium ; Rubidium ; Diffusion ; Strontium ; Strontium titanate ; Doping ; Alkali metal ; Materials science ; Range (aeronautics) ; Chemistry ; Analytical Chemistry (journal) ; Potassium ; Chemical physics ; Inorganic chemistry ; Thermodynamics ; Nanotechnology ; Thin film ; Optoelectronics ; Physics Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Magnetic and transport properties of perovskites and related materials
Authors: Deepanjali Shukla | Iqbal Azad | Musarrat Abbas Khan | Ziaul Husain | Azhar Kamal | Sabahat Yasmeen Sheikh | Ibrahim Alotibi | Varish Ahmad | Firoj Hassan
Source: Antibiotics (article, 2025-06-09)
Field: Chemistry — Organic Chemistry

Epoxy-Functionalized Isatin Derivative: Synthesis, Computational Evaluation, and Antibacterial Analysis These findings highlight <b>L3</b> as a promising scaffold for antimicrobial drug development, particularly in targeting Dam protein in <i>K. pneumoniae</i>. Furthermore, the ADMET profiling and physicochemical properties of <b>L3</b> support its potential as a drug-like candidate. Isatin ; Epoxy ; Derivative (finance) ; Combinatorial chemistry ; Antibacterial activity ; Chemistry ; Organic chemistry ; Business ; Biology ; Bacteria Synthesis and Biological Evaluation ; Synthesis and biological activity ; Click Chemistry and Applications
Authors: Kunpeng Tang | Jiongpeng Huang | Wendi Zhang | Huiju Cao | Yingzhi Chen | Yanghao Feng | Haoyuan Zhang | Weili Cui | Kecheng Cao | Lei Shi | Guowei Yang
Source: Small Methods (article, 2025-11-29)
Field: Materials Science — Materials Chemistry

Confined Synthesis of Subnanometer‐Wide Nitrogen‐Doped Graphene Nanoribbons Graphene nanoribbons (GNRs) with well-defined structures have been prepared via on-surface synthesis through polymerization and dehydrocyclization of on-purpose designed precursor molecules. Although nitrogen-doped (N-doped) GNRs have been achieved using nitrogen-containing precursors, the synthesis of N-doped armchair GNRs with subnanometer width remains challenging due to the difficulties associated with designing appropriately small nitrogen-containing precursor molecules. Here, a confined synthesis approach is employed to synthesize N-doped GNRs with subnanometer width using nitrogen-containing molecules through a decomposition-recombination mechanism. Raman spectroscopy and X-ray photoelectron spectroscopy analyses confirmed the effectiveness of aminoferrocene and cyanoferrocene as precursor molecules for synthesizing N-doped GNRs, achieving nitrogen-to-carbon ratios of ≈9.20 and 5.96 at.%, respectively. Additionally, using a dual precursor mixture of ferrocene and cyanoferrocene allows for the synthesis of N-doped GNRs with tunable doping levels by adjusting the precursor ratio. The thermal conductivity of N-doped GNRs is increased by a factor of 1.4 compared to its undoped counterpart. These findings contribute to the precision synthesis of GNRs with controlled edge structures, widths, and doping levels, paving the way for expanded applications of N-doped GNRs. Graphene nanoribbons ; Raman spectroscopy ; Ferrocene ; Doping ; Molecule ; X-ray photoelectron spectroscopy ; Graphene Graphene research and applications ; Thermal properties of materials ; Carbon Nanotubes in Composites