jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yan Yang | Zhilin Liu | Rui Zhang | Gengxu Han | Luoqi Wang | Jiaming Yang | Dapeng Hao | Ling Zhang | Zhen‐An Qiao
Source: Advanced Functional Materials (article, 2025-08-25)
Field: Materials Science — Materials Chemistry

Programmable Pd‐N Engineering of Mesoporous Carbon Synthesized by Multicomponent Polymerization‐Assembly Strategy for Efficient Alkynol Semihydrogenation Abstract Multicomponent polymerization is an attractive route to synthesize various polymers with complicated structures and holds promise for the construction of functional porous carbons with well‐defined microstructures. However, the process faces challenges in monomers’ distinct properties affecting co‐dissolution, interaction regulation with porogens, mesostructure retention of carbon materials. Here, a multicomponent polymerization‐assembly strategy is proposed to synthesize mesoporous poly(aniline‐co‐pyrrole‐co‐diaminopyridine) (PAPD) and its derived carbon (PAPD‐C). Adjusting the monomer feed ratio can achieve more precise regulation of nitrogen species than traditional synthesis methods, which facilitates the modulation of Pd surface electrons. As a result, the mesoporous Pd/PAPD1‐C catalyst achieves 99% conversion and 97% selectivity in the semihydrogenation of 2‐methyl‐3‐butyn‐2‐ol. Density functional theory calculations reveal that equal amounts of pyridinic N and pyrrolic N provide a favorable microenvironment for active Pd sites, thereby reducing the energy barrier and accelerating the reaction process. This work provides new insights into the synthesis of modified porous carbons and the performance optimization of metal/carbon‐based catalysts by fine‐tuning of heteroatom configurations. Materials science ; Polymerization ; Nanotechnology ; Mesoporous material ; Carbon fibers ; Chemical engineering ; Polymer ; Catalysis ; Organic chemistry ; Composite material ; Composite number ; Engineering Covalent Organic Framework Applications ; Supercapacitor Materials and Fabrication ; Carbon dioxide utilization in catalysis
Authors: Anastasiia Pavliuk | Volodymyr Ivasiv | Roman Nebesnyi
Source: Chemistry & Chemical Technology (review, 2025-03-25)
Field: Materials Science — Materials Chemistry

Advances in Heterogenization of Catalysts for Fine Organic Synthesis via Catalytic Oxidation in Liquid Medium: A Review Heterogenization of catalysts offers numerous advantages over homogeneous systems, including enhanced stability, reusability, and fine-tuning of properties. This approach is particularly relevant for developing environmentally friendly and sustainable catalytic processes. Microgels, with their unique properties, emerge as promising platforms for catalyst heterogenization. These crosslinked polymer networks exhibit tunable size, porosity, and responsiveness to external stimuli, making them ideal for encapsulating and stabilizing catalytic species. The integration of Se-containing functional groups into the microgel structure further enhances their catalytic potential, leveraging the redox properties of selenium for oxidation reactions. This bioinspired approach offers a novel route for catalyst design and contributes to the development of environmentally friendly and efficient processes. Catalysis ; Chemistry ; Catalytic oxidation ; Organic chemistry Mesoporous Materials and Catalysis ; Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions
Authors: Qi Yang | Lihua Na | Liang Fang | Xiaohua Wang | Heng Liu | Chunyu Zhang | Xuequan Zhang
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synergistic N–P Coordination Enables Low-Melting, High-Crystallinity Syndiotactic 1,2-Polybutadienes Via Iron-Based Catalyst Crystallinity ; Catalysis ; Tacticity ; Materials science ; Melting temperature ; Polymer chemistry ; Chemical engineering ; Chemistry ; Polymer ; Crystallography ; Organic chemistry ; Polymerization ; Composite material ; Engineering Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Catalytic Alkyne Reactions
Authors: Amit K. Verma | Zhisong Zhang | Junwon Seo | Robin Kuo | Runbo Jiang | Emma Strubell | Anthony D. Rollett
Source: Integrating materials and manufacturing innovation (article, 2025-09-26)
Field: Materials Science — Materials Chemistry

Text Mining for Process–Structure–Properties Relationships in Metals Schema (genetic algorithms) ; Conditional random field ; Annotation ; Information extraction ; Domain (mathematical analysis) ; Key (lock) ; Domain knowledge ; Bridge (graph theory) Machine Learning in Materials Science ; Natural Language Processing Techniques ; Rough Sets and Fuzzy Logic
Authors: Yang Hu | Xiaoyu Zhang | Lin Zhang | Wensheng Yang
Source: Langmuir (article, 2025-02-05)
Field: Materials Science — Materials Chemistry

Synthesis of Multishelled Silica Particles by Using Choline Hydroxide as Catalyst We present a facile one-pot strategy for synthesizing multishelled silica particles with precisely controlled structural parameters by using choline hydroxide (ChOH) as catalyst. As an efficient organic base catalyst, ChOH effectively regulates the hydrolysis and condensation kinetics of tetraethyl orthosilicate (TEOS), enabling precise control over the silica network condensation degree. Through systematic manipulation of the ChOH addition sequence and ChOH concentration, the shell multiplicity correlates directly with the ChOH addition sequence, while shell thickness can be fine-tuned by adjusting the ChOH concentration. The subsequent hot water etching process selectively removes lower condensation degrees regions of silica particles, yielding well-defined multishelled architectures. This synthetic approach demonstrates versatility in engineering silica particle structures, from simple monoshelled to complex multishelled architectures, providing new opportunities for designing advanced silica-based materials with potential applications in catalysis, molecular sensing, and drug delivery systems. Catalysis ; Hydroxide ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Organic chemistry Mesoporous Materials and Catalysis ; Chemical Synthesis and Reactions ; Catalytic Processes in Materials Science
Authors: Dong Hyup Kim
Source: The Journal of Physical Chemistry Letters (article, 2025-02-20)
Field: Chemistry — Organic Chemistry

Regioisomeric Effect on the Stereoscopic Conformational Transition of Polymer Monolayers at the Aqueous Interface Amphiphilic polymers form molecular monolayers at aqueous interfaces, stabilizing the discontinuity between two phases and acting as macromolecular surfactants. These polymer monolayers exhibit superior mechanical stability compared to traditional surfactants, making them useful in various applications, including structured liquids, drug delivery, lung surfactant therapy, protein encapsulation, extraction separation, and templates for synthesis. Despite their significance, the molecular-level understanding of the structure of polymer monolayers and their relationship to their physical properties remain obscure. Thus, understanding their structural behavior is crucial for controlling interfaces and tailoring system properties. At the air-water interface, polymer chains adopt two-dimensional (2D) Gaussian coil conformations, scalable by 2D-conformational polymer scaling theory and a few parameters such as temperature, surface concentration, and surface pressure (Π). Beyond a critical Π, polymer chains transition to 3D conformations, a critical but understudied phenomenon. This study investigated regioisomeric effects on these stereoscopic transitions using the poly(vinylpyridine) (PVP) polymer family. Despite sharing solubility parameters, steric differences in nitrogen positioning within the pyridine ring significantly influence solvation and stereoscopic conformational transitions. Alloying these regioisomeric polymers further enables fine-tuning of monolayer transitions and mechanical properties, providing deeper insights into the design and control of interfacial polymer systems. Monolayer ; Aqueous solution ; Interface (matter) ; Stereoscopy ; Transition (genetics) ; Polymer ; Materials science ; Aqueous medium ; Chemical physics ; Chemistry ; Chemical engineering ; Nanotechnology ; Computer science ; Composite material ; Engineering ; Organic chemistry ; Computer vision ; Biochemistry Advanced Polymer Synthesis and Characterization ; Electrostatics and Colloid Interactions ; Force Microscopy Techniques and Applications
Authors: Ming‐Ming Li | Xinyi Liu | Silvio Decurtins | Shi‐Xia Liu
Source: Organic Letters (article, 2025-10-07)
Field: Chemistry — Organic Chemistry

Cascade C–H Halogenation of Tetraazapyrene with Iodine Halides Iodine halide as an efficient and selective halogenation reagent is presented for the cascade halogenation of an electron-deficient tetraazapyrene (TAP), yielding both chlorinated and heterohalogenated derivatives. This approach enables precise control over the LUMO energy levels of the resulting TAPs by varying the type and extent of halogenation, offering a powerful strategy for fine-tuning their electronic properties. These findings open new avenues for the rational design of TAP-based materials in organic molecular electronics. Halogenation ; Halide ; Cascade ; Reagent ; Iodine ; HOMO/LUMO Catalytic C–H Functionalization Methods ; Fluorine in Organic Chemistry ; Surface Chemistry and Catalysis
Authors: Francesca Lo Presti | Anna Lucia Pellegrino | Francesca Loschi | Emil Milan | Adolfo Speghini | Graziella Malandrino
Source: Crystals (article, 2025-06-17)
Field: Materials Science — Materials Chemistry

Eu-Tb-Doped Y-BTC MOF: A Step Towards Optimization of an Energy Conversion System Lanthanide-based metal–organic frameworks (Ln-MOFs) represent a key material in various optical applications. Thus, they offer the possibility of fine-tuning their functional properties by adjusting the composition, stoichiometry, and ligand nature. This work reports for the first time the environmentally friendly one-pot synthesis of Eu-Tb-doped yttrium-1,3,5-benzenetricarboxylate MOF, i.e., Y-BTC: Eu (10%), Tb (10%), under mild conditions of temperature and pressure. Structural and morphological investigations were conducted through ATR-IR, XRD, and FE-SEM characterization. The doping percentage was analyzed by EDX spectroscopy. The luminescence properties confirm the down-shifting behavior of the MOF, paving the way for using this Eu-Tb-doped Y-BTC system in photovoltaic technology. Doping ; Energy transformation ; Materials science ; Energy (signal processing) ; Medicine ; Optoelectronics ; Physics ; Thermodynamics Lanthanide and Transition Metal Complexes ; Luminescence Properties of Advanced Materials ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yong Chen | Zhipeng Qi | Rui Ji | Na Shi | Huayou Chen | Dai‐Xu Wei
Source: Biotechnology Advances (review, 2025-10-04)
Field: Materials Science — Biomaterials

Synthetic biology for scalable production of medical polyhydroxyalkanoates: Advances and applications Synthetic biology ; Polyhydroxyalkanoates ; Metabolic engineering ; Sustainable production ; Production (economics) ; Scalability ; Industrial biotechnology biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Carbon dioxide utilization in catalysis
Authors: Yoshiki Kobayashi | Kazuki Nakaya | Shintaro Takahashi | Ryota Watanabe | Norio Nakata
Source: Chemistry - A European Journal (article, 2025-04-29)
Field: Chemistry — Organic Chemistry

Stannylenes Bearing an Amino‐Linked NHC Ligand as Efficient Catalysts for Hydroboration of Carbonyls and Imines We designed and synthesized a series of three-coordinated stannylenes featuring an amino-linked NHC ligand, specifically tailored for the hydroboration of carbonyl compounds and imines. To fine-tune the catalytic performance both sterically and electronically, various substituents (chloro, triflate, and bis(trimethylsilyl)amino groups) were introduced at the tin center, generating structurally diverse stannylenes. The molecular structures of these stannylenes were confirmed by multinuclear NMR spectroscopy and single-crystal X-ray diffraction analysis. The hydroboration of carbonyl compounds catalyzed by these stannylenes proceeded under mild reaction conditions, affording the corresponding boryl esters in excellent yields with high chemoselectivity. Notably, bis(trimethylsilyl)aminostannylene exhibited outstanding catalytic efficiency, enabling hydroboration with a minimal catalyst loading of 0.01 mol% for aldehydes and 0.1 mol% for ketones, and was tolerant of a wide range of substrates, including sterically hindered and electronically diverse carbonyl compounds. Furthermore, in the hydroboration of imines, the reaction proceeded efficiently with just 5 mol% catalyst, furnishing the corresponding borylamines in high yields. Based on stoichiometric experiments, we propose a plausible catalytic cycle for stannylene-mediated hydroboration. Hydroboration ; Chemoselectivity ; Chemistry ; Trimethylsilyl ; Catalysis ; Steric effects ; Ligand (biochemistry) ; Tin ; Trifluoromethanesulfonate ; Organic chemistry ; Combinatorial chemistry ; Medicinal chemistry Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Shengjie Hu | Rumeng Zhao | Yuchen Tang | Tingjuan Gao
Source: Journal of Hazardous Materials (article, 2025-03-11)
Field: Chemistry — Analytical Chemistry

Rapid solid-phase microProbing of soil and groundwater lead and cadmium by tuning hydrophilic and hydrophobic microenvironments Soil and groundwater contamination by lead and cadmium poses significant environmental and health risks, necessitating the development of rapid and accurate field monitoring techniques, which are currently lacking. Although solid-phase colorimetric microProbing imaging offers a promising solution, fine-tuning the hydrophilic/hydrophobic microenvironment of lead or cadmium molecular sensors within the microProbing material is essential for achieving rapid and accurate detection. Here, we report a method to covalently bond xylenol orange (a lead sensor) or physically adsorb dithizone (a cadmium sensor) onto the hydrophilic or hydrophobic entities of TentaGel resins, enabling uniform sensor loading, selective sequestration, and rapid microProbing of soil and groundwater lead or cadmium. Through microenvironment fine-tuning, the method achieved high sensitivity, with detection limits of 28 ppm and 9.9 ppb for soil and groundwater lead, and 50 ppb and 6.8 ppb for soil and groundwater cadmium, respectively. It accurately detected soil and groundwater lead from an economic development zone in Shenzhou (Hebei Province) and cadmium from a mine in Daye (Hubei Province), China. A portable microProbing device was also custom-designed and fabricated. With this device, the microProbing method shows great promise for field monitoring of other heavy metals in contaminated lands. Groundwater ; Phase (matter) ; Cadmium ; Lead (geology) ; Chemistry ; Environmental chemistry ; Chemical engineering ; Environmental science ; Geology ; Organic chemistry ; Geotechnical engineering ; Engineering Analytical chemistry methods development ; Electrochemical Analysis and Applications ; Corrosion Behavior and Inhibition
Authors: Layde Teixeira de Carvalho | Maryana Bizarria da Silva | Thiago A. Vieira | Lana S. Maia | Erenilda Ferreira de Macedo | Dayane Batista Tada | Derval dos Santos Rosa | Daniella R. Mulinari | Simone F. Medeiros
Source: International Journal of Biological Macromolecules (article, 2025-01-02)
Field: Materials Science — Biomaterials

Unveiling the potential of pullulan in enhancing ketoprofen release from PHBV filaments Pullulan ; Ketoprofen ; Chemical engineering ; Chemistry ; Crystallinity ; Solubility ; Biopolymer ; Dissolution ; Protein filament ; Polymer ; Materials science ; Biophysics ; Polysaccharide ; Organic chemistry ; Chromatography ; Biochemistry biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Additive Manufacturing and 3D Printing Technologies
Authors: Ziyun Zhang | Laura Falivene | Gentoku Takasao | Giampiero Morini | Alessandro Mignogna | Luigi Cavallo
Source: ACS Catalysis (article, 2025-05-02)
Field: Chemistry — Organic Chemistry

Data Science Meets Ziegler–Natta Catalysis to Design High-Performance Lewis Bases for Isotactic Polypropylene Production In this study, we harness data science to design carbamate esters (CEs) as donors in Ziegler–Natta catalysis. Using a small yet insightful data set of 18 patented CEs, we developed a multivariate linear regression (MLR) model incorporating key electronic and steric descriptors to predict polymerization yields. Rigorous validation demonstrated the model’s robustness and predictive power, enabling its application in the discovery of higher performing CEs. In the initial optimization cycle, the model guided the design of 10 CEs, which were synthesized and tested, successfully confirming the predictions. A second optimization cycle fine-tuned the most promising CE from cycle 1, leading to the discovery of a highly efficient CE with a yield of 108 kg polymer/g catalyst, marking a 30% improvement over the best performing CE in our initial data set. This work underscores the transformative role of data science in industrial catalyst design, offering a powerful alternative to traditional trial-and-error and density functional theory approaches while accelerating innovation. Natta ; Tacticity ; Polypropylene ; Catalysis ; Ziegler–Natta catalyst ; Materials science ; Lewis acids and bases ; Polymer science ; Chemistry ; Organic chemistry ; Polymerization ; Polymer Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Inorganic Chemistry and Materials
Authors: Yihang Song | Fan Li | Guang‐Hui Chen | Jiao Wu | Xiaofeng Yi | Jian Zhang
Source: Journal of Solid State Chemistry (article, 2025-02-11)
Field: Materials Science — Materials Chemistry

Design and functionalization of bixbyite-like In12-Oxo clusters for enhanced optical limiting Bixbyite ; Surface modification ; Limiting ; Chemistry ; Nanotechnology ; Materials science ; Crystallography ; Chemical engineering ; Oxide ; Physical chemistry ; Organic chemistry Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Nonlinear Optical Materials Studies
Authors: Sachin Yadav | Kaphi | Sanyam Jain | A. G. Gopala Krishna | N. Vijayan | Balasubramanian Sridhar | Rajiv K. Singh
Source: Optical Materials (article, 2025-11-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis, crystal growth, and comprehensive characterization of crystals derived from aminopyridines and p-aminobenzoic acid Pyridine ; Band gap ; Molecular engineering ; Single crystal ; Intermolecular force ; Crystal structure ; Spectroscopy ; Powder diffraction ; Thermal stability ; Crystal (programming language) Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Luminescence and Fluorescent Materials
Authors: Xinbo Tong | Brian D. Ridenour | Abhishek Saji Kumar | Shuai Feng | J. W. Nettles | Y. S. Lin | Sui Yang | Kailong Jin
Source: ACS Applied Nano Materials (article, 2025-03-13)
Field: Materials Science — Materials Chemistry

Mechanically Strong and Photothermally Active Covalent Organic Framework Nanocomposite Aerogels for Applications in Gas Adsorption Covalent organic framework (COF) aerogels are hierarchically porous polymeric materials with ultrahigh specific surface area, making them attractive for wide applications such as molecular capture, adsorption, and catalysis. Previous COF aerogel studies have focused on varying their chemical structures and linkage chemistries to fine-tune material properties and functionality, most of which have reported relatively unsatisfying performance (e.g., poor mechanical strength and strain tolerance). This study describes the synthesis and characterization of COF nanocomposite aerogels, whose material properties and functionality are effectively engineered through the incorporation of reinforcing fillers/binders or functional additives. Boron nitride (BN) fillers, cross-linked poly(acrylic acid) (XPAA) binders, and gold nanoparticles (AuNps) are incorporated into 1,3,5-tris(aminophenyl)benzene-terephthaldehyde (TAPB-PDA) COF aerogel matrices to form homogeneous nanocomposite aerogels with enhanced mechanical properties and unique photothermal conversion capabilities. Fourier transform infrared spectroscopy, X-ray diffraction, thermogravimetric analysis, and scanning electron microscopy results confirm the successful filler/additive inclusion into the final COF nanocomposite aerogels. Specifically, BN filler loading at ∼17 wt % relative to final COF mass doubles COF aerogel’s Young’s modulus from 11 to 22 kPa according to mechanical compression tests, with only ∼10% reduction in COF’s accessible mesopores’ surface area according to nitrogen porosimeter analyses. Meanwhile, incorporating ∼7 wt % XPAA relative to final COF mass improves the Young’s modulus to 21 kPa, while increasing the aerogel’s yield strain from 10 to 65% strain, although this leads to a ∼35% reduction in COF’s accessible mesopores’ surface area. Furthermore, photothermal AuNps are incorporated to form functional COF nanocomposite aerogels, whose overall temperature increases by 5.5 °C after 1 sun (AM1.5G, 1000 W m–2) irradiation. Overall, this study demonstrates potential routes to fabricate hierarchically porous COF nanocomposite aerogels with high specific surface area, robust mechanical stability, and unique photothermal functionality, which hold promises for applications in adsorption separation, gas storage, and photocatalysis. Nanocomposite ; Adsorption ; Materials science ; Covalent bond ; Chemical engineering ; Composite material ; Chemistry ; Organic chemistry Covalent Organic Framework Applications ; Aerogels and thermal insulation ; Pickering emulsions and particle stabilization
Authors: Huihui He | Ji Li | Jiayi Zhuang | Jinyi Huang | Yuxuan Meng | Xi Lin | Zhang‐Wen Wei | Liangliang Zhang | Yu Fang | Mei Pan
Source: Angewandte Chemie (article, 2025-01-12)
Field: Chemistry — Inorganic Chemistry

Boosting One‐ and Two‐Photon Excited Fluorescence of Interpenetrated Tetraphenylethene‐Based Metal–Organic Frameworks (TPE‐MOFs) by Linker Installation Abstract Immobilizing organic chromophores within the rigid framework of metal‐organic frameworks (MOFs) augments fluorescence by effectively curtailing molecular motions. Yet, the substantial interspaces and free volumes inherent to MOFs can undermine photoluminescence efficiency, as they partially constrain intramolecular dynamics. In this study, we achieved optimization of both one‐ and two‐photon excited fluorescence by incorporating linkers into an interpenetrated tetraphenylethene‐based MOF (TPE‐MOF). This linker installation strategy enables fine‐tuning of both crystal packing density and ligand conformations. Strikingly, the desolvated MOFs exhibit remarkable two‐photon absorption (TPA) cross‐sections, reaching an impressive 8801 GM. Consequently, these materials demonstrate exceptional performance in one‐ and two‐photon excited cellular imaging of HepG2 cells. Our work introduces an innovative approach to enhancing two‐photon excited fluorescence (TPEF) and broadens the scope of research into one‐ and two‐photon excited fluorescence (1/2 PEF). Metal-organic framework ; Linker ; Fluorescence ; Excited state ; Lanthanide ; Aggregation-induced emission ; Chemistry ; Photochemistry ; Boosting (machine learning) ; Materials science ; Organic chemistry ; Physics ; Computer science ; Optics ; Atomic physics Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection