jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kenee
Kaiser S. Custodio (8281839) | Tiffany R. Walsh (771466)
Source: Figshare (article, 2025-08-28)
Field: Materials Science — Polymers and Plastics

Beyond Flame Retardancy:Unveiling the MultifacetedFunctionality of Phosphonates in Biobased Epoxies There are environmental safety and economic sustainability issues related to the increasing demand for high-performance epoxy resin polymers. The components of these resins largely depend on the processing of fossil fuels. Recent experiments have introduced flame-retardant biobased epoxy resin monomers, EP1 and EP2, that yield resins with thermo-mechanical properties comparable to their petroleum-based DGEBA counterparts. However, due to the relative difficulty of exploring molecular-scale structural features via experiments alone, comprehensive understanding of the structure/property relationships of biobased epoxy resins is yet to be attained. Here, molecular models of cross-linked resin systems comprising either DGEBA or the biobased EP1 and EP2, cured with 4,4-diaminodiphenylmethane, were subjected to molecular simulations to explore these relationships. Predicted trends of thermo-mechanical properties obtained in simulations are consistent with experiment. Furthermore, the simulations identified the multifunctionality of diethylphosphonate groups originally used to improve flame retardancy in EP1 and EP2. Structural analyses reveal that these pendant groups actively participate in intermolecular hydrogen bonding that may result in superior mechanical integrity while inhibiting backbone mobility to improve the material’s thermal stability. The findings of this work provide a foundation for the development of design strategies that allow thermo-mechanical property fine-tuning for flame-retardant biobased epoxy resins. Epoxy ; Intermolecular force ; Hydrogen bond ; Yield (engineering) ; Work (physics) ; Raw material Flame retardant materials and properties ; Polymer composites and self-healing ; Phosphorus compounds and reactions
Authors: Davin Yue Ming Peng | Alexander J. Healey | Rebecca Griffin | Benjamin P. Cumming | Hiroshi Abe | Takeshi Ohshima | Alastair Stacey | Brant C. Gibson | Brett C. Johnson | Philipp Reineck
Source: ArXiv.org (preprint, 2025-07-24)
Field: Materials Science — Materials Chemistry

Nitrogen-vacancy centre formation via local femto-second laser annealing of diamond Emerging quantum technologies based on the nitrogen-vacancy (NV) centre in diamond require carefully engineered material with controlled defect density, optimised NV formation processes, and minimal crystal strain. The choice of NV generation technique plays a crucial role in determining the quality and performance of these centres. In this work, we investigate NV centre formation in nitrogen-doped diamond using femtosecond (fs) laser processing. We systematically examine the effect of laser pulse energy on NV production and quality using photoluminescence and optically detected magnetic resonance measurements. We also probe the role of pre-existing lattice defects formed by electron irradiation and consider defect evolution over extended dwell times. Finally, we are able to identify a regime where the main action of the fs-laser is to diffuse rather than create vacancies. This local annealing capability expands the toolkit for tailored NV production and presents opportunities for fine tuning defect populations. Diamond ; Laser ; Femtosecond ; Annealing (glass) ; Photoluminescence ; Diamond cubic ; Crystallographic defect Diamond and Carbon-based Materials Research ; Laser-induced spectroscopy and plasma ; Ion-surface interactions and analysis
Authors: Davin Yue Ming Peng | Alexander J. Healey | Rebecca Griffin | Benjamin P. Cumming | Hiroshi Abe | Takeshi Ohshima | Alastair Stacey | Brant C. Gibson | Brett C. Johnson | Philipp Reineck
Source: Carbon (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Nitrogen-vacancy centre formation via local femto-second laser annealing of diamond Emerging quantum technologies based on the nitrogen-vacancy (NV) centre in diamond require carefully engineered material with controlled defect density, optimised NV formation processes, and minimal crystal strain. The choice of NV generation technique plays a crucial role in determining the quality and performance of these centres. In this work, we investigate NV centre formation in nitrogen-doped diamond using femtosecond (fs) laser processing. We systematically examine the effect of laser pulse energy on NV production and quality using photoluminescence and optically detected magnetic resonance measurements. We also probe the role of pre-existing lattice defects formed by electron irradiation and consider defect evolution over extended dwell times. Finally, we are able to identify a regime where the main action of the fs-laser is to diffuse rather than create vacancies. This local annealing capability expands the toolkit for tailored NV production and presents opportunities for fine tuning defect populations. Diamond ; Laser ; Femtosecond ; Annealing (glass) ; Photoluminescence ; Diamond cubic ; Dwell time ; Crystallographic defect Diamond and Carbon-based Materials Research ; Ion-surface interactions and analysis ; Metal and Thin Film Mechanics
Authors: Arya Karappilly Rajan | Pravien S. Rajaram | Keerthana Chakkanalil | Sayantani Ghosh | Ryan D. Baxter
Source: The Journal of Organic Chemistry (article, 2025-10-28)
Field: Materials Science — Materials Chemistry

Optically Tunable Properties of Small Organic Molecules via Photomediated Aza Nazarov Cyclizations We unveil the spectral characteristics exhibited by a group of benzoyl methyl pyrazinium molecules undergoing aza-Nazarov photocyclization to luminescent pyrazino-indoles upon ultraviolet (UV) irradiation between 280 and 400 nm. The reaction, driven by photogenerated radical formation, induces structural transformations that manifest as a striking red-shift of up to 100 nm in the photoluminescent spectra, a highly unusual and visually discernible spectral change. Chemical substitutions further allow fine-tuning of these spectral properties before and after cyclization, offering an additional degree of control over the optical characteristics. Further, when deposited as thin films, the progression of photocyclization can be precisely regulated, enabling the molecules to remain highly fluorescent while arresting the cyclization at desired stages. This ability to modulate the spectral emission by controlling the extent of photocyclization presents unprecedented opportunities for designing advanced functional materials with tailored light-matter interactions for biological and environmental applications. The byproduct-free nature of the reaction, coupled with the tunable optical properties achieved through variations in concentration, solvent, and excitation wavelength, further accentuates the uniqueness of these molecules in the development of materials with customized spectral responses. Molecule ; Photoluminescence ; Fluorescence ; Luminescence ; Ultraviolet ; Spectral properties ; Excitation Photochromic and Fluorescence Chemistry ; Click Chemistry and Applications ; Fluorine in Organic Chemistry
Authors: Arya K. Rajan (22513709) | Pravien S. Rajaram (20637799) | Keerthana Chakkanalil (21371482) | Sayantani Ghosh (4528423) | Ryan D. Baxter (1247007)
Source: Figshare (article, 2025-10-28)
Field: Materials Science — Materials Chemistry

Optically TunableProperties of Small Organic Moleculesvia Photomediated Aza Nazarov Cyclizations We unveil the spectral characteristics exhibited by a group of benzoyl methyl pyrazinium molecules undergoing aza-Nazarov photocyclization to luminescent pyrazino-indoles upon ultraviolet (UV) irradiation between 280 and 400 nm. The reaction, driven by photogenerated radical formation, induces structural transformations that manifest as a striking red-shift of up to 100 nm in the photoluminescent spectra, a highly unusual and visually discernible spectral change. Chemical substitutions further allow fine-tuning of these spectral properties before and after cyclization, offering an additional degree of control over the optical characteristics. Further, when deposited as thin films, the progression of photocyclization can be precisely regulated, enabling the molecules to remain highly fluorescent while arresting the cyclization at desired stages. This ability to modulate the spectral emission by controlling the extent of photocyclization presents unprecedented opportunities for designing advanced functional materials with tailored light–matter interactions for biological and environmental applications. The byproduct-free nature of the reaction, coupled with the tunable optical properties achieved through variations in concentration, solvent, and excitation wavelength, further accentuates the uniqueness of these molecules in the development of materials with customized spectral responses. Molecule ; Photoluminescence ; Fluorescence ; Luminescence ; Ultraviolet ; Spectral properties ; Excitation Photochromic and Fluorescence Chemistry ; Click Chemistry and Applications ; Synthesis and Reactivity of Heterocycles
Authors: Asmita Mishra | Simran Makkar | Somnath Biswas
Source: Ceramics International (article, 2025-01-20)
Field: Materials Science — Materials Chemistry

Optical and dielectric properties of 8 mol% yttria-stabilized high surface-area zirconia nanoplatelets coated with an in situ grown thin graphitic-carbon layer Materials science ; In situ ; Yttria-stabilized zirconia ; Layer (electronics) ; Cubic zirconia ; Carbon fibers ; Dielectric ; Surface layer ; Thin film ; Chemical engineering ; Composite material ; Mineralogy ; Analytical Chemistry (journal) ; Nanotechnology ; Optoelectronics ; Ceramic ; Chromatography Luminescence Properties of Advanced Materials ; Glass properties and applications ; Ferroelectric and Piezoelectric Materials
Authors: Kenee Kaiser S. Custodio | Tiffany R. Walsh
Source: ACS Applied Engineering Materials (article, 2025-08-28)
Field: Materials Science — Polymers and Plastics

Beyond Flame Retardancy: Unveiling the Multifaceted Functionality of Phosphonates in Biobased Epoxies There are environmental safety and economic sustainability issues related to the increasing demand for high-performance epoxy resin polymers. The components of these resins largely depend on the processing of fossil fuels. Recent experiments have introduced flame-retardant biobased epoxy resin monomers, EP1 and EP2, that yield resins with thermo-mechanical properties comparable to their petroleum-based DGEBA counterparts. However, due to the relative difficulty of exploring molecular-scale structural features via experiments alone, comprehensive understanding of the structure/property relationships of biobased epoxy resins is yet to be attained. Here, molecular models of cross-linked resin systems comprising either DGEBA or the biobased EP1 and EP2, cured with 4,4-diaminodiphenylmethane, were subjected to molecular simulations to explore these relationships. Predicted trends of thermo-mechanical properties obtained in simulations are consistent with experiment. Furthermore, the simulations identified the multifunctionality of diethylphosphonate groups originally used to improve flame retardancy in EP1 and EP2. Structural analyses reveal that these pendant groups actively participate in intermolecular hydrogen bonding that may result in superior mechanical integrity while inhibiting backbone mobility to improve the material’s thermal stability. The findings of this work provide a foundation for the development of design strategies that allow thermo-mechanical property fine-tuning for flame-retardant biobased epoxy resins. Materials science ; Polymer science ; Composite material Flame retardant materials and properties ; biodegradable polymer synthesis and properties
Authors: Qianhong Wang (14497105) | Keng Sang (20777263) | Changzheng Hong (21227694) | Zhihua Zhang (16756) | Changwei Liu (631801) | Wenyao Chen (1428964) | Chenxin Wu (5042900) | Yuxia Zhong (16431224) | Lina Li (292076) | Lei Hua (465535) | Xinggui Zhou (1428961) | De Chen (119865) | Weikang Yuan (1416418) | Xuezhi Duan (108966)
Source: Figshare (article, 2025-05-01)
Field: Materials Science — Materials Chemistry

Assemblinga Metastable Electron Fence within Gold-ZeoliteInterfaces for Boosted Propylene Epoxidation Selective oxidation of hydrocarbons represents a cornerstone reaction in the chemical industry, yet achieving both high activity and selectivity remains challenging. Gold catalysts, renowned for their resistance to overoxidation, are hindered by poor oxygen activation. Here, we develop an “electron fence” strategy to overcome these limitations and enhance the oxidation performances of a conventional gold/zeolite catalyst, which achieves a record-breaking propylene epoxidation rate of 502.6 g·kg<sub>cat</sub><sup>–1</sup>·h<sup>–1</sup>. By controlling the reduction dynamics and phase separation of immiscible Au–Rh precursors, we engineer a metastable “Hamburger” heterostructure with Rh atomic layers intercalated at the Au-zeolite interface. These interfacial Rh atoms serve as an electron fence and embank electrons within Au, enabling a valence-state transition from Au<sup>m+</sup> to Au<sup>n–</sup>. Such electron confinement simultaneously addresses the hydrogen and oxygen activation challenges inherent in traditional Au catalysts, significantly promoting the pivotal generation of hydroperoxyl radicals for selective oxidation. Further fine-tuning the Au–Rh ratio prevents catalyst restructuring that causes propylene overhydrogenation to propane on the ball-cup structure, or overoxidation to CO<sub>2</sub> on Janus configuration. Hence, leveraging the above electronic and geometric promotions, this electron-fence Au–Rh catalyst achieves a two-order-of-magnitude enhancement in epoxidation rates. Such an electron-fence strategy can be extended to propane hydro-oxidation to acetone with simultaneously enhanced activity and selectivity. Catalysis ; Propane ; Hydroperoxyl ; Selectivity ; Metastability ; Alkane ; Radical ; Hydrogen Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Revista, Zen | CHEMISTRY, 10
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2025-11-28)
Field: Chemistry — Organic Chemistry

Jahn-Teller Driven Reactivity in Organometallic Catalysis: New Design Principles for Metathesis The Jahn-Teller effect, a fundamental principle describing the distortion of non-linear molecules in degenerate electronic states, holds significant but often underappreciated potential in the rational design of organometallic catalysts. This paper explores the profound influence of Jahn-Teller distortions on the reactivity profiles of transition metal complexes, specifically focusing on their application to metathesis reactions. By scrutinizing the electronic structure and geometric rearrangements induced by Jahn-Teller effects in key intermediates and transition states, we propose novel design principles that leverage these inherent distortions to fine-tune catalytic activity, selectivity, and stability. The introduction of specific ligand environments and metal centers prone to controllable Jahn-Teller distortions could lead to enhanced olefin activation, lowered activation barriers, and improved product distribution in diverse metathesis transformations. This theoretical framework provides a pathway for a new generation of metathesis catalysts, moving beyond traditional steric and electronic parameters to embrace dynamic electronic phenomena for superior catalytic performance. Reactivity (psychology) ; Olefin metathesis ; Metathesis ; Steric effects ; Design elements and principles ; Salt metathesis reaction ; Ligand (biochemistry) ; Catalysis Synthetic Organic Chemistry Methods ; Organometallic Complex Synthesis and Catalysis ; Inorganic Chemistry and Materials
Authors: Revista, Zen | CHEMISTRY, 10
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2025-11-27)
Field: Chemistry — Organic Chemistry

Ligand Field Engineering: Jahn-Teller Directed Reactivity in Ruthenium and Rhodium Catalysis The pursuit of highly selective and efficient catalytic systems remains a cornerstone of modern chemistry. Transition metal complexes, particularly those involving ruthenium and rhodium, are indispensable in a myriad of transformations. A fundamental understanding and precise control over their electronic structures are paramount for rational catalyst design. This paper explores the profound influence of ligand field engineering, specifically through the lens of the Jahn-Teller effect, on directing reactivity in ruthenium and rhodium catalysis. The Jahn-Teller effect, arising from the degeneracy of electronic states in non-linear molecules, provides a powerful mechanism for symmetry breaking and subsequent structural distortions that can significantly alter reaction pathways and kinetics. We delve into theoretical frameworks and experimental observations demonstrating how judicious ligand design can tune the electronic environment around the metal center, inducing or suppressing Jahn-Teller distortions. This fine-tuning is shown to impact key catalytic steps such as substrate binding, oxidative addition, reductive elimination, and migratory insertion. By analyzing the interplay between ligand steric and electronic properties and the d-electron configurations of Ru(II/III/IV) and Rh(I/III) species, we elucidate strategies for exploiting Jahn-Teller distortions to achieve enhanced activity, selectivity, and even novel reactivity patterns. The paper highlights the potential of this approach to overcome long-standing challenges in homogeneous catalysis, offering a new paradigm for designing next-generation catalysts with unprecedented control over reaction outcomes. Ruthenium ; Rhodium ; Reactivity (psychology) ; Catalysis ; Ligand (biochemistry) ; Steric effects ; Substrate (aquarium) ; Electronic structure Organometallic Complex Synthesis and Catalysis ; Catalytic C–H Functionalization Methods ; Synthetic Organic Chemistry Methods
Authors: Sisi Chen | Vincent Scholiers | Hong Chen | X.L An | Jiajia Li | Jianjun Zhu | Filip Du Prez | Xiangqiang Pan
Source: Chinese Journal of Polymer Science (article, 2025-10-11)
Field: Materials Science — Polymers and Plastics

Transparent Polyurethane Coating with Selenonium Salt-Enhanced Healing and Antibacterial Properties Polyurethane ; Coating ; Cationic polymerization ; Antibacterial activity ; Rheology ; Transparency (behavior) Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications ; Photopolymerization techniques and applications
Authors: Qingju Wang | Zhenglu Yang | Zhensong Qiu | Lifeng Yang | Xian Suo | Xili Cui | Huabin Xing
Source: Angewandte Chemie International Edition (article, 2025-10-20)
Field: Chemistry — Inorganic Chemistry

Precise Kinetic Separation of Hexane Isomers via Morphology Engineering of Metal–Organic Frameworks with Diffusion‐Selective Pore Structure Hexane isomer separation is critical to advancing sustainable and high-value refining in the petrochemical industry. However, precise separation of multi-component hexane mixtures with similar molecular structures remains a bottleneck. Herein, we report a novel metal-organic framework (Cu-3,3-bipyridine-SIFSIX, termed as ZU-621) featuring a tailored diffusion-selective pore structure, synergistically integrated with crystal size engineering, that enables precise and efficient separation of hexane isomers. Owing to the uniquely engineered dumbbell-shaped, misaligned electronegative pore environment, ZU-621 exhibits intrinsic kinetic discrimination among hexane isomers based on the alkyl spatial distribution. Complementary crystal morphology engineering further fine-tunes the adsorption-diffusion behavior, affording precise kinetic separation across linear, mono-branched, and di-branched isomer pairs. As a result, this kinetic-morphology synergistic approach achieved benchmark separation performance as evidenced by record gasoline productivity (research octane numbers, RON > 95, 49.8 L kg<sup>-1</sup>) along with precise, multi-objective separation across five hexane isomers. Hexane ; Petrochemical ; Octane ; Kinetic energy ; Separation (statistics) ; Alkyl ; Structural isomer ; Morphology (biology) Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Dendrimers and Hyperbranched Polymers
Authors: Charlotte L. Rapley | Adam V. Marsh | Edgar Gutiérrez‐Fernández | Mohamad Insan Nugraha | Flurin Eisner | Martina Rimmele | Jaime Martín | Thomas D. Anthopoulos | Martin Heeney
Source: Angewandte Chemie International Edition (article, 2025-03-27)
Field: Materials Science — Polymers and Plastics

Preparation of Thermally and Photochemically Immobilized N‐type Conjugated Polymer Films via Quantitative Backbone Editing We report a series of n-type conjugated polymers based on PNDI-TfBTT and PNDIV-TfBTT backbones constructed from electron-deficient naphthalene diimide (NDI) and fluorinated benzothiadiazole (fBT) units, with PNDIV-TfBTT incorporating a vinylene spacer. Quantitative postpolymerization modification (PPM) via nucleophilic substitution replaced the fBT fluorine with thioether side chains, optionally containing azide groups. Thioether substitution improved solubility, while subtly changing the ordering of polymer films. Azide incorporation enabled both thermal and photochemical crosslinking, yielding insoluble and immobile films that retained good electron transport; although UV crosslinking initially reduced mobility, subsequent thermal annealing largely restored crystallinity and performance. This work underscores the utility of precise backbone editing to fine-tune the electronic and morphological properties of n-type polymers, offering new avenues for the fabrication of stable, patterned active layers in advanced organic electronic devices. Thioether ; Polymer ; Azide ; Conjugated system ; Materials science ; Crystallinity ; Polymerization ; Polymer chemistry ; Solubility ; Nucleophilic substitution ; Side chain ; Diimide ; Photochemistry ; Copolymer ; Nucleophilic aromatic substitution ; Chemical engineering ; Chemistry ; Organic chemistry ; Perylene ; Molecule ; Composite material Synthesis and properties of polymers ; Organic Electronics and Photovoltaics ; Advanced Sensor and Energy Harvesting Materials