jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhiwei Wu | Christopher L. Anderson | Teng‐Shuo Zhang | Yi Liu | Hongbing Fu | Long Wang
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Side-chain ionization enables ultrafast intramolecular singlet fission in the azaquinodimethane skeleton Singlet fission (SF) could significantly alleviate thermalization losses of high-energy photons, thus holding great potential for improving the power conversion efficiency of solar cells. Conventional SF materials require an intricate control of molecular packing motifs in the solid state to achieve efficient multiexciton generation. Small molecule intramolecular singlet fission (iSF) materials have emerged as promising alternatives and show great potential for practical device applications. However, the scope of such iSF materials remains rather limited, necessitating innovative molecular design strategies. Herein, we present how a side-chain ionization strategy leads to an iSF chromophore based on the azaquinodimethane (AQM) ring system. Systematic theoretical and spectroscopic analyses reveal that the direct attachment of electron-withdrawing ionic groups to the conjugated AQM core renders the originally fluorescent AQM nonemissive, leading to ionic AQM (iAQM) derivatives capable of ultrafast iSF to populate triplet-like species. Further fine-tuning of the iAQM skeleton imparts subtle intermolecular interactions that are indispensable for the efficient separation of triplet pairs following iSF in the aggregated state. Our findings offer unprecedented insights into molecular design and triplet exciton dynamics, laying the foundation for the discovery of rare molecular iSF materials. Intramolecular force ; Singlet fission ; Fission ; Ionization ; Singlet state ; Skeleton (computer programming) ; Chain (unit) ; Side chain ; Ultrashort pulse ; Chemistry ; Photochemistry ; Stereochemistry ; Physics ; Atomic physics ; Nuclear physics ; Neutron ; Computer science ; Organic chemistry ; Optics ; Ion Mass Spectrometry Techniques and Applications ; Luminescence and Fluorescent Materials ; Advanced Chemical Physics Studies
Authors: Yanhong Li | Jiapeng Qi | Jing Ma
Source: International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde) (article, 2025-02-01)
Field: Materials Science — Materials Chemistry

Effect of <i>pH</i> and Yb<sup>3+</sup> doping concentration on the structure and upconversion luminescence properties of GdPO<sub>4</sub>:Er<sup>3+</sup>,Yb<sup>3+</sup> Abstract Upconversion luminescence materials hold significant promise for various applications, including lasers, solar cells, anti-counterfeiting technology, biological labeling, and sensor technology. GdPO 4 stands out as a highly promising upconversion host material thanks to its exceptional chemical and thermal stability. While the upconversion luminescence properties of Er 3+ and Yb 3+ co-doped materials are indeed influenced by the crystal environment of rare earth ions within the matrix, the fundamental understanding of how pH and the high concentration of Yb 3+ can ultimately affect these luminescence properties is still lacking. In this paper, we synthesized a series of GdPO 4 :Er 3+ , Yb 3+ upconversion phosphors by a hydrothermal process followed by heat treatments at 900 °C for 2 h. The results of X-ray diffraction and scanning electron microscopy indicate that pH of the initial solution and doping concentration of Yb 3+ can indeed affect crystal growth of samples. Spectroscopic studies reveal that the structure, size and morphology can influence the properties of upconversion emission in GdPO 4 :Er 3+ , Yb 3+ by affecting the local environment of rare earth ions, the surface of sample and the relaxation processes in the samples. The color coordinates calculation illustrates that these implications can ultimately alter the emission color of the samples. This research enhances our comprehension of the role played by the pH of initial solution and the concentration of Yb 3+ ions in the synthesis of Er 3+ , Yb 3+ ions co-doped upconversion materials, specifically in fine-tuning the emission color for the final upconversion materials. Luminescence ; Doping ; Photon upconversion ; Ytterbium ; Analytical Chemistry (journal) ; Materials science ; Atomic physics ; Chemistry ; Physics ; Optoelectronics Luminescence Properties of Advanced Materials ; Glass properties and applications ; Solid State Laser Technologies
Authors: Lotte Stockhammer | Kevin Kasten | Andreas Eitzinger | Lukas S. Vogl | Magdalena Piringer | David Weinzierl | Armin R. Ofial | Andrew D. Smith | Mario Waser
Source: Angewandte Chemie International Edition (article, 2025-10-23)
Field: Chemistry — Organic Chemistry

From Oxygen to Tellurium: The Impact of the Chalcogen on Nucleophilicities and Basicities of Isochalcogenourea Catalysts Isochalcogenoureas (IChU) embedded in bi- or tricyclic ring systems have proven to be versatile Lewis base/nucleophilic catalysts that activate a wide range of electrophilic substrates for organocatalytic transformations. Ring size, variation of substituents, and the choice of the chalcogen atom affect the efficiency of IChU catalysis in a complex way. To gain a systematic insight into the key parameters that influence reactivity, 14 IChUs covering the fundamental motifs of these structural variations were selected and analyzed by a combination of kinetic, thermodynamic, and quantum-chemical methods. Two previously unknown tricyclic isotellurourea catalysts were synthesized to facilitate a comparison of all naturally abundant chalcogens (O, S, Se, and Te) in the IChU structure. Furthermore, their reactivity on the Mayr nucleophilicity scale as well as their Brønsted and Lewis basicities were determined in polar organic solvents under standardized conditions. Catalyst performance was assessed in two alcohol acylation reactions and in allenoate activation. The low electronegativity of tellurium gave rise to superior nucleophilicity and Lewis basicity of the isotelluroureas when compared to O-, S-, or Se-containing IChUs. Embedding tellurium in IChU structures thus provides a novel handle to influence and fine-tune the effectiveness of IChU organocatalysis. Chalcogen ; Nucleophile ; Lewis acids and bases ; Catalysis ; Electrophile ; Reactivity (psychology) ; Tellurium ; Ring (chemistry) Organic Chemistry Cycloaddition Reactions ; Organoselenium and organotellurium chemistry ; Chemical Synthesis and Reactions
Authors: Yu‐Jie Cao | Min Gu | Quan‐Qing Zhao | Jia‐rong Chen
Source: Chemistry - A European Journal (article, 2025-12-28)
Field: Chemistry — Organic Chemistry

Photoinduced Spirocyclization for the Synthesis of Spirocyclic Compounds Spirocycles represent an important class of 3D skeletons that are commonly encountered in natural products and pharmaceutical agents. Owing to their remarkable properties and fine-tuning of conformational and physicochemical characteristics, the synthesis of spirocyclic motifs has been extensively investigated over the past decade. This review provides an overview of the latest developments in visible-light-induced spirocyclization for the construction of spirocyclic compounds, with a focus on catalytic methods, substrate scope, and mechanistic aspects. In the conclusion of this review, the limitations and challenges within this field are highlighted, and potential future research directions are also explored. Focus (optics) ; Substrate (aquarium) ; Class (philosophy) ; Catalysis ; Chemical synthesis Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Photochromic and Fluorescence Chemistry
Authors: Jaroslava Jarolímková | Viktorie Neubertová | Filip Mamoń | S. Daniš | Petr Sajdl | Zdeňka Kolská
Source: Natural Sciences (article, 2025-09-22)
Field: Materials Science — Polymers and Plastics

Synthesis of Polyaniline Nanoparticles With High Surface Area for CO <sub>2</sub> and N <sub>2</sub> Sorption ABSTRACT Polyaniline nanoparticles (PANI NPs) in emeraldine salt (ES) and emeraldine base (EB) forms were synthesized via oxidative polymerization, with and without HCl stabilization, to investigate how subtle synthetic modifications affect structural, morphological, and gas sorption properties. Fourier‐transform infrared (FTIR) analysis confirmed the expected chemical structures and demonstrated that HCl acts as a protonic dopant and a morphological modifier. Scanning electron microscopy (SEM) and dynamic light scattering (DLS) measurements showed that HCl stabilization results in smaller, more uniform NPs and improved dispersion, particularly in the protonated (ES) form. Nitrogen (N 2 ) and carbon dioxide (CO 2 ) sorption studies revealed that PANI EB naturally exhibits a higher surface area and porosity due to its open‐chain structure. The addition of HCl has a stronger effect on PANI ES, increasing its pore volume and gas adsorption capacity by disrupting interchain interactions. Notably, CO 2 uptake increased from 24.6 ± 1.2 to 30.6 ± 2.1 cm 3 /g upon stabilization, and the N 2 uptake for native PANI EB was 144.4 ± 1.3 cm 3 /g. This work highlights the structure–function relationship between protonation state, morphology, and gas sorption behavior. By fine tuning synthesis parameters, PANI NPs with exceptional surface areas (up to 70.8 ± 2.1 m 2 /g) were achieved, positioning them as promising candidates for gas sorption and related environmental applications. Sorption ; Polyaniline ; Adsorption ; Protonation ; Nanoparticle ; Dopant ; Specific surface area ; Scanning electron microscope Conducting polymers and applications ; Covalent Organic Framework Applications ; Supercapacitor Materials and Fabrication
Authors: Lorenzo Baldinelli | Diego Sorbelli | Michael Y. Toriyama | Giovanni Bistoni | Filippo De Angelis | Giulia Galli
Source: ChemRxiv (preprint, 2025-03-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design Rules to Engineer the Spin Structure of Cr4+ Molecular Qubits via Matrix Modularity Using a multi-level computational approach we predict the zero-field splitting (ZFS) parameters of Cr(IV) molecular qubits with unprecedented accuracy, obtaining results in excellent agreement with experiments. We then apply the pro-tocol to Cr(IV) molecular color centers embedded in non-isostructural tin host matrices. We show that by simply altering the matrix composition, one can effectively modify the relative energies of the spin sub-levels, thus enabling a fine-tuning of the qubit’s magnetic anisotropy for optimal performance in quantum technologies. We identify two effects influencing matrix design: the molecular symmetry of the qubit and the presence of inhomogeneous electrostatic fields arising from the chemical composition of the matrix. Finally, we compute spin-coherence times and discuss their sensitivity to the ma-trix environment through the ZFS parameters. Our work provides predictive strategies for tailoring the spin structure and coherence properties of molecular color centers through a rational control of their matrix environment. Qubit ; Coherence (philosophical gambling strategy) ; Matrix (chemical analysis) ; Spin (aerodynamics) ; Spin engineering ; Matrix multiplication ; Physics ; Quantum computer ; Quantum ; Quantum mechanics ; Topology (electrical circuits) ; Materials science ; Mathematics ; Spin polarization Magnetism in coordination complexes ; Molecular Junctions and Nanostructures ; Quantum and electron transport phenomena
Authors: Abhay P. Srivastava | Brijesh K. Pandey
Source: Applied Nanoscience (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

First-principles and equation of state investigation of pressure-tunable structural, mechanical, thermodynamic, and electronic properties of high-reflecting nano-metal oxides: insights into high-performance optoelectronic and energy applications Equation of state ; Density functional theory ; Debye model ; Nanochemistry ; Nanomaterials ; Band gap ; Time-dependent density functional theory ; Thermal ; Electronic band structure Boron and Carbon Nanomaterials Research ; Copper-based nanomaterials and applications ; High-pressure geophysics and materials
Authors: Daniela Andrade Damasceno | Keat Yung Hue | Caetano R. Miranda | Erich A. Müller
Source: Nanomaterials (article, 2025-01-27)
Field: Materials Science — Materials Chemistry

Mechanical Properties of Polyethylene/Carbon Nanotube Composites from Coarse-Grained Simulations Advanced nanocomposite membranes incorporate nanomaterials within a polymer matrix to augment the mechanical strength of the resultant product. Characterizing these membranes through molecular modeling necessitates specialized approaches to accurately capture the length scales, time scales, and structural complexities inherent in polymers. To address these requirements, an efficient simulation protocol is proposed, utilizing coarse-grained (CG) molecular dynamics simulations to examine the mechanical properties of polyethylene/single-walled carbon nanotube (PE/SWCNT) composites. This methodology integrates CG potentials derived from the statistical associating fluid theory (SAFT-γ Mie) equation of state and a modified Tersoff potential as a model for SWCNTs. A qualitative correspondence with benchmark classical all-atom models, as well as available experimental data, is observed, alongside enhanced computational efficiency. Employing this CG model, the focus is directed at exploring the mechanical properties of PE/SWCNT composites under both tensile and compressive loading conditions. The investigation covered the influence of SWCNT size, dispersion, and weight fraction. The findings indicate that although SWCNTs enhance the mechanical strength of PE, the extent of enhancement marginally depends on the dispersion, filler size, and weight fraction. Fracture strengths may be elevated by 20% with a minor incorporation of SWCNTs. Under compression, the incorporation of SWCNTs into the composites results in a transformation from brittle to tough materials. These insights contribute to the optimization of PE/SWCNT composites, emphasizing the importance of considering multiple factors to fine-tune the desired mechanical performance. Materials science ; Carbon nanotube ; Composite material ; Nanocomposite ; Ultimate tensile strength ; Dispersion (optics) ; Ultra-high-molecular-weight polyethylene ; Multiscale modeling ; Polymer ; Brittleness ; Polyethylene ; Polymer nanocomposite ; Molecular dynamics Carbon Nanotubes in Composites ; Nanopore and Nanochannel Transport Studies ; Nanotechnology research and applications
Authors: Mingzhu Xia | Weichao Ma | Lina Zhao | Hongbo Liu
Source: Luminescence (article, 2025-06-01)
Field: Chemistry — Inorganic Chemistry

Highly Selective and Sensitive Detection of Quinolone Antibiotics Using Lanthanide Metal–Organic Framework‐Based White‐Light Materials Antibiotics have emerged as predominant contaminants in wastewater, posing significant threats to ecosystems and public health. Consequently, the detection of these antibiotic residues is imperative for mitigating environmental pollution and ensuring food safety. Metal-organic frameworks, characterized by their distinctive structures and optical properties, present innovative solutions for the efficient and sensitive detection of antibiotics. In this study, two lanthanide-based MOF luminophores were synthesized, and by fine-tuning their proportions, white light-emitting materials were developed for the detection of quinolone antibiotics. These luminophores exhibit antibiotic detection through observable colorimetric changes, achieving detection limits as low as 4.863 × 10<sup>-8</sup> M for ciprofloxacin (CPFX) and 9.259 × 10<sup>-7</sup> M for norfloxacin (NFX). This research lays a substantial foundation for the development of high-performance sensors, thereby advancing the field of environmental monitoring technologies. Lanthanide ; Quinolone ; White light ; Chemistry ; Antibiotics ; Metal ; Materials science ; Organic chemistry ; Optoelectronics ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques
Authors: Chao Wang | Zhengguang Yan | Zixi Yin | Qingsong Hu | Dongpeng Yan | Jiawen Xiao
Source: Angewandte Chemie (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

Sequential Phase‐Engineered Afterglow Modulation in Mn‐Doped Cs‐Cd‐Cl Perovskites for X‐ray Time‐Lapse Flexible Imaging Abstract X‐ray time‐lapse flexible imaging and information retrieval significantly broaden the application scope of X‐ray technologies, while posing new challenges for the design of advanced scintillators. Herein, we report a phase transition–guided strategy for the rational design of Mn‐doped ternary cadmium chlorides long afterglow emitters, wherein crystal growth dynamics are precisely modulated via solubility‐controlled synthesis. By sequentially preparing powders and single crystals of Cs 2 CdCl 4 :Mn, Cs 3 Cd 2 Cl 7 :Mn, and CsCdCl 3 :Mn, we achieve phase‐selective synthesis through fine‐tuning of mixed solvent ratios, establishing a robust framework for phase engineering in the Mn‐doped Cs–Cd–Cl system. Among them, CsCdCl 3 :Mn exhibits the highest trap density, resulting in a pronounced scintillation afterglow. Benefiting from this unique property, a flexible scintillating film fabricated by embedding phosphor powders into a polymer matrix enables high‐resolution time‐lapse X‐ray imaging (13.6 lp mm −1 ), along with thermally stimulated image retrieval after X‐ray exposure. This work not only presents a generalizable approach for phase‐controlled afterglow modulation in Mn‐doped chlorides, but also offers new avenues toward flexible, high‐performance X‐ray scintillators with delayed visualization capabilities. Afterglow ; Phosphor ; Ternary operation ; Scintillation ; Modulation (music) ; Scintillator ; Phase (matter) ; Phosphorescence ; Embedding Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Perovskite Materials and Applications
Authors: Parisa Bayat | Kelly M. Meek | Emily D. Cranston | Michael F. Cunningham | Pascale Champagne | Timothy Morse | Arthur Werner | Sean R. George | Cecilia Cancellara | Marc A. Dubé
Source: Industrial & Engineering Chemistry Research (article, 2025-02-24)
Field: Materials Science — Biomaterials

Enhancing Pressure Sensitive Adhesive Performance Using Acetylated Carboxylated Cellulose Nanocrystals Carboxylated cellulose nanocrystals (cCNCs) were acetylated to varying degrees of substitution to enhance their compatibility with the hydrophobic acrylic polymer matrix in pressure-sensitive adhesives (PSAs). The contact angle measurements showed the transition of the cCNCs from hydrophilic to hydrophobic properties. The least hydrophilic acetylated cCNCs, with a degree of substitution of 0.42, significantly enhanced PSA performance, improving tack, peel strength, and shear adhesion, compared to the base formulation and that with unmodified cCNCs. The findings emphasize the crucial role of nanoparticle dispersion, where lower interfacial tension leads to improved dispersion and enhanced latex particle coalescence during film drying, consequently yielding superior mechanical, thermal, and barrier properties of the nanocomposite PSAs. Overall, the ability to fine-tune the degree of substitution of the acetylated cCNCs points to their broader potential applications in coatings, hydrogels, and other advanced materials, allowing for adjustments in hydrophilicity to match specific application needs. Adhesive ; Cellulose ; Pressure sensitive ; Acetylation ; Chemical engineering ; Materials science ; Nanocrystal ; Chemistry ; Polymer chemistry ; Composite material ; Organic chemistry ; Nanotechnology Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties
Authors: Liang Gu | Zhangyi Xiong | Yuanlong Zhong | Zhijie Chen
Source: Journal of the American Chemical Society (article, 2025-12-26)
Field: Chemistry — Inorganic Chemistry

Reticular Synthesis of High-Connectivity Metal–Organic Frameworks with Kuratowski-Type Building Blocks Metal-organic frameworks (MOFs) with Kuratowski-type Zn<sub>5</sub> building blocks represent a class of materials with interesting properties. However, most single-crystalline Zn<sub>5</sub>-benzotriazolate-based MOFs are based on ditopic ligands, significantly limiting the spatial arrangement of these nodes within frameworks and therefore restricting functionalities. Herein, we applied state-of-the-art reticular chemistry to the rational assembly of hexatopic benzotriazolate ligands and Kuratowski-type Zn<sub>5</sub> nodes into a high-connectivity single-crystalline MOF, Zn-Tz<sub>6</sub>Mes. Zn-Tz<sub>6</sub>Mes exhibits the rare node-morphing <b>nia</b>-<i>derived</i> <b>tsb</b> net. Subsequent postsynthetic modification of Zn-Tz<sub>6</sub>Mes introduced open Cu(I) sites, yielding Cu<sup>I</sup>-Zn-Tz<sub>6</sub>Mes. Cu<sup>I</sup>-Zn-Tz<sub>6</sub>Mes displays markedly enhanced binding affinities toward π-acidic gases such as H<sub>2</sub> and N<sub>2</sub>, in comparison to the parent Zn-Tz<sub>6</sub>Mes. This work allows the reticular arrangement of Kuratowski-type building blocks within framework crystals with controllable structures and fine-tuned functionalities, paving the way for unlocking the unlimited potential of Kuratowski-type clusters in designed porous materials. Reticular connective tissue ; Limiting ; Affinities ; Rational design ; Class (philosophy) ; Work (physics) Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Nanocluster Synthesis and Applications
Authors: Xiang Chen | Siyu Tao | Ruixia Chen | Zihao Zhao | Qiang Zhang | Anze Li | Guangxin Yang | Wenbin Liu | Wang Zhang Yuan
Source: Materials Horizons (article, 2025-10-22)
Field: Materials Science — Materials Chemistry

Site-selective thionation and doping enabled tunable full-color emission in nonconventional luminophores Nonconventional luminophores have gained significant attention for their distinctive luminescence behaviors and promising applications. However, achieving precise control over their photoluminescence (PL) remains a substantial challenge. Current strategies for structural modification remain largely semi-empirical, lacking robust frameworks to effectively correlate molecular-level variations with aggregate states and their corresponding PL. In this study, we demonstrate tunable full-color emission (blue to red) with a high quantum yield of up to 58.9%, through site-selective thiolation of hydantoin (HA) and subsequent host-guest doping. We elucidate the thionation effect on both individual molecules and their molecular arrangements, revealing that CS groups and parallel molecular arrangement promote extensive electron delocalization and redshifted PL. Leveraging the structural and packing similarity between the host and guest, we achieve fine-tuning of PL by doping thionated molecules into HA and thiazolidinedione crystals, establishing a direct structure-property relationship without requiring complex molecular redesign. Furthermore, we showcase the applicability of these luminophores in advanced anti-counterfeiting, information encryption and high-resolution visualization of latent fingerprints. This research offers novel insights and broadly applicable strategies for achieving tunable emission in nonconventional luminophores by precisely controlling electronic structures and molecular arrangement. Photoluminescence ; Doping ; Molecule ; Luminescence ; Delocalized electron ; Aggregation-induced emission ; Heterojunction Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials ; Organic Light-Emitting Diodes Research