jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zixuan Xu (6030695) | Shasha Wu (2153782) | Qin Guo (125106)
Source: Figshare (article, 2025-09-05)
Field: Materials Science — Materials Chemistry

Thermally RegulatedMultistate Emission through IntegratedExcited-State Engineering in Organic Luminophores Organic luminescent materials with multistate responsiveness to external stimuli are of growing interest for smart sensing, information encryption, and next-generation optoelectronic devices. However, achieving thermally tunable emission involving multiple excited-state mechanisms within a single molecule remains highly challenging. Here, we report a rationally designed donor–acceptor molecule, <b>PTZT</b>, that integrates aggregation-induced emission (AIE), thermally activated delayed fluorescence (TADF), and room-temperature phosphorescence (RTP) into one solid-state system. By combining a rigid electron-deficient triazine acceptor with a twisted donor and fine-tuned intramolecular charge transfer (ICT), <b>PTZT</b> exhibits both a small singlet–triplet energy gap (ΔE<sub>S‑T</sub>) and n−π* character, enabling a thermally driven interplay between fluorescence, delayed fluorescence, and phosphorescence. Remarkably, <b>PTZT</b> shows a nonmonotonic, three-stage temperature-dependent luminescence evolution, resulting from the dynamic switching of dominant excited-state pathways. Comprehensive photophysical studies and exciton kinetics modeling reveal the underlying mechanism of this triple-emission behavior. Furthermore, nondoped OLEDs based on <b>PTZT</b> demonstrate favorable electroluminescent performance, underscoring its potential for practical application. This work offers a new molecular strategy for constructing multiresponsive organic emitters with programmable thermal behaviors. Phosphorescence ; Electroluminescence ; OLED ; Luminescence ; Exciton ; Intramolecular force ; Fluorescence ; Energy transfer ; Acceptor Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Ken-ichi Nomura (1781875) | Shinnosuke Hattori (8299563) | Satoshi Ohmura (1362591) | Ikumi Kanemasu (21577724) | Kohei Shimamura (1656787) | Nabankur Dasgupta (6416735) | Aiichiro Nakano (1403197) | Rajiv K. Kalia (1781878) | Priya Vashishta (1781872)
Source: Figshare (article, 2025-06-20)
Field: Materials Science — Materials Chemistry

Allegro-FM:Toward an Equivariant Foundation Modelfor Exascale Molecular Dynamics Simulations We present a foundation model for exascale molecular dynamics simulations by leveraging an E(3) equivariant network architecture (Allegro) and a set of large-scale organic and inorganic materials data sets merged by the Total Energy Alignment framework. The obtained model (Allegro-FM) is versatile for various material simulations for diverse downstream tasks covering 89 elements in the training sets. Allegro-FM exhibits excellent agreement with high-level quantum chemistry theories in describing structural, mechanical, and thermodynamic properties, while exhibiting emergent capabilities for structural correlations, reaction kinetics, mechanical strengths, fracture, and solid/liquid dissolution, for which the model has not been trained. Furthermore, we demonstrate the robust predictability and generalizability of Allegro-FM for chemical reactions using Transition1x, which consists of tens of thousands of organic reactions and 9.6 million configurations including transition state data, in addition to reactive simulations using calcium silicate hydrates as a test bed. With its computationally efficient, strictly local network architecture, Allegro-FM scales up to multibillion-atom systems with a parallel efficiency of 0.975 on the exaflop/s Aurora supercomputer at Argonne Leadership Computing Facility. The approach presented in this work demonstrates the potential of the foundation model for novel materials design and discovery based on large-scale atomistic simulations. Molecular dynamics ; Supercomputer ; Exascale computing ; Foundation (evidence) ; Set (abstract data type) ; Work (physics) ; Massively parallel ; Scalability ; Predictability Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Ammonia Synthesis and Nitrogen Reduction
Authors: Nils Bäumer | Peiqi Hu | M. Naruse | Soichiro Ogi | Zachary M. Hudson | Shigehiro Yamaguchi
Source: Angewandte Chemie (article, 2025-06-10)
Field: Materials Science — Materials Chemistry

Tunable Thermally Activated Delayed Fluorescence from Supramolecular Polymers Toward Application in Aqueous Media Abstract Thermally activated delayed fluorescence (TADF) offers great potential for application in light emitting devices and bioimaging. Supramolecular polymers can offer intriguing properties for the same applications, such as stimuli responsiveness and self‐healing owing to their dynamic intermolecular interactions. However, merging the two has remained a formidable challenge, due to the nonplanar geometry of common TADF chromophores. Herein, we overcome this challenge by utilizing a less distorted multiple resonance TADF (MR‐TADF) chromophore connected to a polymerization inducing building block. The obtained supramolecular synthon is capable of assembling in aliphatic solvents due to combined interchromophore interactions and hydrogen bonding. Within the supramolecular ensemble the long‐lived photoluminescence properties of the chromophore are maintained. Further modification of the photoluminescence properties could be achieved by using different supramolecular modulators in a social self‐sorting approach, allowing fine‐tuning of the photoluminescence lifetime and bandwidth. Notably, the extent of intermolecular interactions can switch these assemblies from kinetically to thermodynamically controlled regimes. Finally, we employ this co‐assembly strategy to move from organic to aqueous media highlighting the potential toward biological applications. Supramolecular chemistry ; Fluorescence ; Aqueous medium ; Aqueous solution ; Polymer ; Chemistry ; Supramolecular polymers ; Photochemistry ; Materials science ; Chemical engineering ; Polymer chemistry ; Nanotechnology ; Organic chemistry ; Molecule Luminescence and Fluorescent Materials ; Mesoporous Materials and Catalysis ; Silicone and Siloxane Chemistry
Authors: Mirko Vanzan (5664650) | Susanna Bertuletti (22377742) | Giacomo Becatti (22377745) | Belen Bazan (22377748) | Minze T. Rispens (2986482) | Steven I. C. Wan (22377751) | Michel Leeman (1944796) | Willem L. Noorduin (11134500) | Francesca Baletto (2572036)
Source: Figshare (article, 2025-10-06)
Field: Chemistry — Organic Chemistry

A Rational Framework to Estimate the Chiroptical Activityof [6]Helicene Derivatives Helicenes are a class of molecules potentially suitable in several technological applications with intrinsic structural chirality, and they are known for their exceptional chiroptical properties, with CD signals being notably more intense than those of other small organic molecules. Accurately estimating the chiroptical properties of helicenes is relevant for the application of these molecules in many diverse fields, yet still challenging. In this paper, we combine experimental optical characterization and <i>ab initio</i> calculations to study how different substituents influence the chiroptical properties of [6]helicene. By systematically varying the size and chemical nature of the substituents, we find that both electron withdrawing and electron-donating substituents red-shift and dwindle the optical activity of the molecule. We hypothesize that the observed dumping in transition energy and intensity is connected to the strength of the perturbation induced by the substituent on the π-conjugation of the aromatic rings. The comparison between experiments and computations allows rationalization of the trends and suggestion of how the substituents influence properties. This work provides a framework for the fine-tuning of helicenes’ chiroptical properties via chemical modification of the substituents, enabling the design of helicene-based systems with tailored optical properties. Substituent ; Molecule ; Characterization (materials science) ; Formalism (music) ; Small molecule ; Rational design Synthesis and Properties of Aromatic Compounds ; Photochromic and Fluorescence Chemistry ; Axial and Atropisomeric Chirality Synthesis
Authors: Hao Yu | Tshimanga Landry Wa Tshimanga | Mukendi Archip Tshimanga | Haoran Xu | Jia Fu | Lei Tian | Meng Gao | Liangmin Ning
Source: ChemistrySelect (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Optimizing CuO‐Based Catalysts for High‐Efficiency CO <sub>2</sub> Conversion: Enhanced ROH Selectivity via Coprecipitation Abstract In addressing the critical challenge of mitigating greenhouse emissions, the conversion of CO 2 using cost‐effective and abundant CuO‐based catalysts emerges as a pivotal strategy. This study explores the enhancement of CO 2 conversion using cost‐effective CuO‐based catalysts synthesized via coprecipitation. Through comprehensive characterizations, including XRD, BET, ICP‐MS, SEM, EDS, and XPS, we investigated the physicochemical properties of synthesized CuO/ZnO/Al 2 O 3 catalysts. The addition of NH 3 significantly enhanced the dispersion, catalyst–support interactions, and surface basicity of ZnO/Al 2 O 3 (1:1) + 5 wt.%CuO, resulting in a CO 2 conversion of 5.32 wt.% and an ROH selectivity of 0.19 wt.%. ROH selectivity increases in the following order ZnO/Al 2 O 3 (1:1) + 5 wt.%CuO &lt; ZnO/Al 2 O 3 (3:2) + 5 wt.%CuO and ZnO/Al 2 O 3 (7:3) + 5 wt.%CuO &lt; ZnO/Al 2 O 3 (4:1) + 5 wt.%CuO &lt; ZnO/Al 2 O 3 (9:1) + 5 wt.%CuO. By optimizing the ZnO/Al 2 O 3 ratio, we observed a trend in increasing ROH selectivity, with peak performance achieved in ZnO/Al 2 O 3 (1:1) + 5 wt.%CuO. Notably, coprecipitation synthesis positively impacted catalytic performance and stability, underscoring the potential of these catalysts in sustainable CO 2 conversion technologies. This trend underscores the importance of fine‐tuning the ZnO/Al 2 O 3 ratio in maximizing ROH selectivity. This study reveals the significant potential of CuO/ZnO/Al 2 O 3 catalysts, optimized through precise compositional adjustments and synthesis techniques, in advancing CO 2 conversion technologies. The findings underscore the critical role of innovative catalyst design in mitigating greenhouse emissions and pave the way for future research in this vital area. Coprecipitation ; Selectivity ; Catalysis ; Chemistry ; Materials science ; Inorganic chemistry ; Chemical engineering ; Nuclear chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Lihao Ding (20988710) | Xinci Wang (20988713) | Jiajia Wang (157207) | Hui Wang (30400) | Le Yu (227543) | Jiang Liu (197069) | Jiangliu Yu (20988716) | Ting Xue (291379) | Xinxing Yang (215813) | Lin Xue (826042)
Source: Figshare (article, 2025-04-02)
Field: Materials Science — Biomaterials

Fluorogenic Probesfor Real-Time Tracking of BacterialCell Wall Dynamics with Nanoscopy The bacterial cell wall, an essential structure for maintaining cell morphology and protecting against environmental hazards, is predominantly composed of peptidoglycan (PG). This intricate macromolecule undergoes dynamic synthesis and remodeling throughout the cell cycle. Despite its importance, monitoring PG dynamics in live cells, particularly with detailed spatial distribution, poses significant challenges. To this end, we present a series of rhodamine-based fluorogenic probes specifically optimized for real-time and super-resolution imaging of PG synthesis. By fine-tuning the self-aggregation of the probes through the incorporation of hydrophobic linkers, we achieved a substantial reduction in background fluorescence and significant fluorogenicity after labeling. These advancements have enabled us to attain wash-free labeling across a diverse array of bacterial species. Our approach facilitates the direct visualization of PG synthesis patterns, enabling the quantification of septal PG (sPG) synthesis rates in living bacterial cells. Furthermore, it allows for simultaneous imaging of cell division machinery in living cells via both two-dimensional (2D) and three-dimensional (3D) STED microscopy. This study provides a powerful toolkit for investigating the architecture and dynamics of the bacterial cell wall, paving new paths for research on PG-related cellular processes. STED microscopy ; Bacterial cell structure ; Peptidoglycan ; Live cell imaging ; Dynamics (music) ; Cell division ; Cell ; Fluorescence Supramolecular Self-Assembly in Materials ; Bacterial Genetics and Biotechnology ; Advanced Fluorescence Microscopy Techniques
Authors: Archana Kumari (725311) | Pradipta Behera (6564650) | Divyam Bansal (15155146) | Mrinmoy De (1318647)
Source: Figshare (article, 2025-11-19)
Field: Materials Science — Materials Chemistry

Polymer-AssistedEngineering of Copper Peroxide Nanozymeswith Enhanced Laccase-like Activity for Sensing Applications Nanozymes have emerged as promising alternatives to natural enzymes, but their relatively low catalytic activity and limited stability present significant challenges to design nanozymes with a performance comparable to that of natural enzymes. Engineering nanomaterials through surface functionalization offers a promising approach to meet these demands by providing tunable surface properties for molecular recognition, enhanced catalytic activity, long-term stability under ambient conditions, and improved biocompatibility. In this study, we employed a surface modulation strategy by using different polymeric scaffolds to stabilize copper peroxide (CP) nanodots to modulate their laccase-like nanozyme activity. Five different polymers having variable surface charge (cationic, anionic, and neutral) and hydrophobicity were selected for the fabrication of CP nanodots. Among different surface-engineered nanodots, cationic functionalized nanodots possess the highest laccase-like activity, which was found to be 10-fold higher than natural laccase enzymes. High nanozyme activity was supported through colloidal stability, redox activity of the Cu center, and substrate interaction with the nanozyme, which was evaluated by several experiments, where it was found that the catalytic activity of CP nanodots can be understood as the result of fine-tuning the balance between surface–substrate interactions and copper electrophilicity, which is strongly influenced by the choice of stabilizing polymer. The high laccase-like nanozyme activity of CP-nanodots was leveraged for the detection of catecholamine-based neurotransmitters, whose dysregulation is associated with various pathological conditions, particularly neurological disorders. Furthermore, the observed variation in enzymatic activity induced by different surface polymer coatings inspired the development of a sensor array for the detection of antibiotics based on differential molecular interactions. To this end, a set of five polymer-functionalized CP nanodots were considered to construct a sensor array capable of detecting multiple antibiotics with high sensitivity, achieving a limit of detection (LOD) as low as 100 nM. Overall, this approach provides valuable insights for designing nanozymes with tunable nanozyme activity by surface modulation, along with highlighting their potential applications in the discrimination of antibiotics and other biomarkers. Nanodot ; Nanomaterials ; Surface modification ; Copper ; Catalysis ; Substrate (aquarium) ; Nanoparticle ; Polymer Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Xi Xue (3489176) | Xiangying Liu (5233676) | Xue Liu (420033) | Hanyu Sun (5741138) | Shize Li (6414629) | Kai Chen (129938) | Hanmiao Xu (22549731) | Liangning Li (22408940) | Chengxia Mao (22549734) | Jingjie Yan (7776107) | Peilan Yang (22549737) | Baolian Wang (17060555) | Tingjun Hou (61462) | Tingting Du (9414) | Xiaojian Wang (381888)
Source: Figshare (article, 2025-11-06)
Field: Chemistry — Organic Chemistry

One-Shot Rational Design of Covalent Drugs with CovalentLab Targeted covalent drugs have demonstrated remarkable potential in disease treatment over the past decades. However, existing methods for covalent drug design are often limited to serine and cysteine, ignoring other potentially ligandable binding sites. Statistical analyses indicate that over 95% of binding pockets contain covalent-binding residues, suggesting that all ligands that targeting these pockets possess the potential to be modified into covalent ligands. To achieve this goal, we introduced CovalentLab, an interactive computational platform that integrates ligand-based and warhead-based strategies into a unified workflow for the rational design of covalent ligands. Leveraging a covalent binding site prediction model constructed on ESM-2 with LoRA fine-tuning, CovalentLab enables the prediction and ranking of nine classes of covalent-binding residues in proteins according to their reactivity and facilitates systematic warhead attachment to ligands using 210 electrophilic groups or user-defined warheads. Using this platform, a comprehensive library of more than 100,000 covalent molecules across 95 targets was generated. Notably, CovalentLab has been successfully applied to various essential real-world targets, identifying wet-laboratory-validated bioactive compounds ranging from TRK orthosteric inhibitors to GAC allosteric inhibitors. By bridging gaps in covalent drug discovery, CovalentLab offers a versatile, publicly accessible resource to expand the druggable targets and accelerate the development of targeted covalent therapies. Covalent bond ; Druggability ; Rational design ; Covalent binding ; Drug discovery ; Small molecule ; Allosteric regulation ; Drug design ; Drug development Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Biochemical and Structural Characterization
Authors: Di Wang (329735) | Wei Li (7081) | Junjie Cheng (4597081) | Xiangxiang Xu (8964437) | Xini Chu (13237504) | Zeyu Feng (10732347) | Nana Sheng (21842094) | Luxuan Lin (21842097) | Hongli Zhang (518920) | Xin Chen (14149) | Gang Zou (613635)
Source: Figshare (article, 2025-07-31)
Field: Chemistry — Organic Chemistry

Helix Regulationof Poly(phenylacetylene)s throughthe Interplay between Enantiomeric Excess and Temperature-TriggeredPendant Isomerization The isomerization of pendant groups plays a crucial role in modulating helical structures and biological activity in both biomacromolecule and dynamic helical conjugated polymers. While the effects of solvents, pH, and temperature on pendant isomerization and helix preference have been extensively studied, the combined influence of pendant isomerization and enantiomeric excess remains largely unexplored. Herein, we report a dynamic helical poly(phenylacetylene) (PPA) system, poly-[<i>D</i><sub><i>r</i></sub>-<i>co</i>-<i>L</i><sub>(1–<i>r</i>)</sub>], in which the helix preference is dictated and nonlinearly amplified via the “majority rule” mechanism at low temperatures. Remarkably, temperature-triggered pendant isomerization can override this helix preference, leading to an “abnormal majority rule” behavior. By harnessing these dual effects, precise helix regulation is achieved, enabling helix inversion at high enantiomeric excess and chiral sustenance at low enantiomeric excess. A bifurcation point in helix preference facilitates the orthogonal control of polymer helicity, paving the way for programmable circularly polarized luminescence microarrays, with potential applications in information encoding and anticounterfeiting technologies. These findings provide a strategy for fine-tuning dynamic helical polymer structures. Isomerization ; Helix (gastropod) ; Enantiomer ; Enantiomeric excess ; Photoisomerization ; Circular dichroism Synthesis and Properties of Aromatic Compounds ; Liquid Crystal Research Advancements ; Polydiacetylene-based materials and applications
Authors: Valdirene Rodrigues Santana | Bárbara Elizabeth Alves de Magalhães | Lucas Almir Cavalcante Minho | Alexandre Gomes Marques de Freitas | Rômicy Dermondes Souza | Acsa Santos Batista | Walter Nei Lopes dos Santos | Leandro Soares Santos | Henrique Luis da Silva Santos | Sérgio Augusto de Albuquerque Fernandes
Source: Ciência Rural (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Random forest and infrared spectroscopy to detect contamination of freeze-dried milk by ivermectin residues ABSTRACT: Veterinary drugs in milk poses a risk to consumers’ health. Little attention is paid to investigating residues of veterinary medicines in powdered milk, then there is a need to develop new methods for monitoring these residues. We proposed the use of random forest (RF) for the prediction of the concentration of ivermectin residues in freeze-dried milk, using FTIR spectroscopy. Eight hundred models were tested and after fine tuning the best RF model was obtained with 800 trees, 5 variables for each tree, node size 1, and 75% of the data for training. The RF regression model demonstrated good ability to predict the concentration of ivermectin residues in freeze-dried milk, with correlation and determination coefficients greater than 0.96 and low error and residual values (approximately 1.0). The proposed method is fast, simple, sensitive, low cost, non-destructive and environmentally friendly, being an alternative to make the control of ivermectin residues in milk. Ivermectin ; Contamination ; Residual ; Random forest ; Veterinary drug ; Pesticide residue Spectroscopy and Chemometric Analyses ; Pharmaceutical Quality and Counterfeiting ; Pesticide Residue Analysis and Safety
Authors: Mingxiu Tang | Yu Liao | Shuai Fang | Jiahao Tang | Runnan Zhang | Gang Han
Source: Angewandte Chemie International Edition (article, 2025-11-26)
Field: Materials Science — Materials Chemistry

Covalent Organic Framework Membranes with Polyelectrolyte‐Mediated Hierarchical Nanochannels for Ultrafast and Selective Water Decontamination Fine-tuning hierarchical transport nanochannels in 2D covalent organic framework nanosheet (CON) membranes for ultrafast and selective molecular separation remains a challenging task in sustainable water purification. Here, a polyelectrolyte-mediated hierarchical assembly strategy was conceived to precisely control the long-range stacking order of CONs, which diminishes structural defects and optimizes the size and microenvironment of both intrinsic in-plane pores and interlayer nanochannels. This dual functionalization of the hierarchical pore channels in CON membrane selectively retards the permeation of organic micropollutants (OMPs) while significantly facilitating the rapid transport of salt ions and water molecules, culminating in unparalleled high water permeance (i.e., 72 L m<sup>-2</sup> h<sup>-1</sup> bar<sup>-1</sup>) and ions/OMPs selectivity (i.e., 438), outperforming state-of-the-art membranes. This work provides a compelling platform for precise regulation of the pore architecture of CON membranes for ultrafast and selective water decontamination. Membrane ; Stacking ; Permeance ; Covalent organic framework ; Metal-organic framework ; Permeation ; Covalent bond ; Selectivity ; Nanosheet Covalent Organic Framework Applications ; Membrane Separation Technologies ; Nanopore and Nanochannel Transport Studies