jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Philipp Spieß (6452036) | Atang S. Peloewetse (22766119) | Antonia Profyllidou (14164417) | Samantha L. Kraus (17869082) | Nicolò Santarelli (18523661) | Takashi Fukuyama (1581475) | Jeffrey T. Kohrt (2022559) | Caroline A. Blakemore (5676401) | Christina G. Na (3218817) | Richmond Sarpong (1307157) | Scott W. Bagley (1912426)
Source: Figshare (article, 2025-12-03)
Field: Chemistry — Organic Chemistry

Annulative SkeletalDiversification of Pyrimidinesto Expanded Heteroaromatic Space Single-atom skeletal editing has recently emerged as a powerful strategy for the direct diversification of the heterocyclic cores of various compounds. Yet, methods that enable monocycle-to-bicycle transformations that involve core atom changes remain scarce. Herein, we report a two-step, one-pot protocol that converts pyrimidines into 7-azaindazoles and pyrazolo[1,5-<i>a</i>]pyrimidines, two privileged scaffolds in medicinal chemistry. Fine-tuning the reaction parameters enables chemodivergent control, allowing selective access to either framework, with the pyrimidine scope including pharmaceutical drug molecules. Moreover, the strategy has been extended to afford differently substituted pyrimidines, partially saturated fused skeletons, and quinoline derivatives. Access to this broad, expanded, heteroaromatic space underscores the potential for heterocyclic diversification using this approach. Diversification (marketing strategy) ; Chemical space ; Quinoline ; Scope (computer science) ; Pyrimidine ; Space (punctuation) Click Chemistry and Applications ; Radical Photochemical Reactions ; Chemical Synthesis and Analysis
Authors: Кристина А. Лоцман | Sofia S. Filippova | Vadim Yu. Kukushkin | Regina M. Islamova
Source: Polymers (article, 2025-10-11)
Field: Materials Science — Polymers and Plastics

Synthesis of Polyfluorinated Aromatic Selenide-Modified Polysiloxanes: Enhanced Thermal Stability, Hydrophobicity, and Noncovalent Modification Potential Polysiloxanes are unique polymers used in medicine and materials science and are ideal for various modifications. Classic functionalization methods involve a covalent approach, but finer tuning of the properties of the final polymers can also be achieved through sub-sequent noncovalent modifications. This study introduces a fundamentally new approach to polysiloxane functionalization by incorporating cooperative noncovalent interaction centers: selenium-based chalcogen bonding donors and polyfluoroaromatic π-hole acceptors into a single polymer platform. We developed an efficient nucleophilic substitution strategy using poly((3-chloropropyl)methylsiloxane) as a platform for introducing Se-containing groups with polyfluoroaromatic substituents. Three synthetic approaches were evaluated; only direct modification of <b>Cl-PMS-2</b> proved successful, avoiding catalyst poisoning and crosslinking issues. The optimized methodology utilizes mild conditions and achieved high substitution degrees (74-98%) with isolated yields of 60-79%. Comprehensive characterization using <sup>1</sup>H, <sup>13</sup>C, <sup>19</sup>F, <sup>77</sup>Se, and <sup>29</sup>Si NMR, TGA, and contact angle measurements revealed significantly enhanced properties. Modified polysiloxanes demonstrated improved thermal stability (up to 37 °C higher decomposition temperatures, 50-60 °C shifts in DTG maxima) and increased hydrophobicity (water contact angles from 69° to 102°). These systems potentially enable chalcogen bonding and arene-perfluoroarene interactions, providing foundations for materials with applications in biomedicine, electronics, and protective coatings. This dual-functionality approach opens pathways toward adaptive materials whose properties can be tuned through supramolecular modification while maintaining the inherent advantages of polysiloxane platforms-flexibility, biocompatibility, and chemical inertness. Surface modification ; Non-covalent interactions ; Polymer ; Thermal stability ; Covalent bond ; Chalcogen ; Supramolecular chemistry ; Nucleophilic substitution Synthesis and properties of polymers ; Silicone and Siloxane Chemistry ; Fiber-reinforced polymer composites
Authors: Yoshito Andou | Wang Ruozhu
Source: Pertanika journal of science & technology (article, 2025-02-24)
Field: Materials Science — Surfaces, Coatings and Films

Design of Stimuli-responsive Surface for Reversible Wettability Switching by Vapor-Phase Assisted Photo-polymerization In exploring the development of stimuli-responsive surfaces capable of reversible wettability switching, our study delved into the efficacy of vapor-phase-assisted surface photo-polymerization (photo-VASP). This innovative approach modulated Si-wafer and cotton surfaces’ chemical and physical attributes. The method involved strategically using a blend of hydrophobic and hydrophilic vinyl monomers, enabling fine-tuning surface properties. By carefully selecting monomer combinations, we achieved seamless copolymerization, effectively grafting the polymers onto the surfaces. The efficacy of this grafting process was validated through contact angle measurements post-solvent extraction of unattached polymers. Crucially, the surfaces engineered through this process demonstrated a remarkable capacity for reversible wettability switching, a feature dynamically controlled by the application and removal of external stimuli. This capability underscores the potential of our approach in creating advanced functional surfaces with tunable properties. Wetting ; Materials science ; Monomer ; Polymerization ; Contact angle ; Polymer ; Grafting ; Chemical engineering ; Copolymer ; Phase (matter) ; Surface modification ; Solvent ; Nanotechnology ; Polymer chemistry ; Chemistry ; Organic chemistry ; Composite material Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials ; Adhesion, Friction, and Surface Interactions
Authors: Revista, Zen | CHEMISTRY, 10
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2025-11-27)
Field: Chemistry — Organic Chemistry

Electronic State Design for Catalytic Control: Ligand Field and Jahn-Teller Principles in Organometallic Reactions Organometallic catalysis, a cornerstone of modern synthetic chemistry, critically depends on the metal center's electronic structure. Ligands profoundly influence this structure. This paper explores ligand field theory (LFT) and the Jahn-Teller (JT) effect as tools for rationally designing electronic states in organometallic catalysts, thereby enhancing catalytic control. LFT explains how ligands perturb metal d-orbitals, leading to energy splittings and specific electronic configurations, such as spin states and orbital occupations. These configurations dictate key catalytic steps including oxidative addition, reductive elimination, and migratory insertion. The JT effect describes geometric distortions in electronically degenerate systems. It critically fine-tunes bond lengths, angles, and reaction pathways. By manipulating ligand properties and leveraging JT distortions, metal centers can be tailored with electronic properties that promote desired reaction kinetics and stereoselectivity. Computational chemistry, particularly Density Functional Theory (DFT) and ab initio methods, is essential for predicting and characterizing these electronic states and their catalytic influence. This paper demonstrates how integrating theory and computation guides catalyst design for efficient, selective, and sustainable processes, fostering innovation in synthetic and industrial applications. Catalysis ; Density functional theory ; Electronic structure ; Reductive elimination ; Electronic effect ; Field (mathematics) ; Organometallic chemistry ; Oxidative addition ; Ligand (biochemistry) Organometallic Complex Synthesis and Catalysis ; Machine Learning in Materials Science ; Asymmetric Hydrogenation and Catalysis
Authors: Constantin Schreck | Frank W. Heinemann | Phil Liebing | Gerald Hörner | Birgit Weber
Source: Zeitschrift für anorganische und allgemeine Chemie (article, 2025-10-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine‐Tuned Magnetic and Electrochemical Properties of a Series of Fe(II) Complexes with Asymmetric Jäger‐Type (N <sub>2</sub> O <sub>2</sub> ) <sup>2−</sup> Ligands A series of seven new asymmetrically substituted Jäger‐type (N 2 O 2 ) 2− ligands and their iron(II) complexes is reported, designed to probe how mixed substitution influences molecular and material properties. Comprehensive characterization—including magnetic measurements, X‐ray diffraction, spectroscopy, electrochemistry, and density functional theory (DFT) calculations—shows that many optical and redox properties of the asymmetric ligands and complexes follow additive trends from their symmetric counterparts. Cyclic voltammetry reveals predictable fine‐tuning of the Fe 3+/2+ redox potential, while DFT calculations confirm the decisive role of carbonyl coordination: ketone donors enable spin‐crossover (SCO), whereas ester donors stabilize the high‐spin state. However, the SCO behavior of the bulk iron(II) materials often deviates; in some cases, SCO is suppressed, while in others, entirely new transition profiles appear. These findings highlight the decisive role of molecular symmetry and intermolecular packing in governing cooperativity in SCO materials. Cooperativity ; Density functional theory ; Redox ; Intermolecular force ; Electrochemistry ; Series (stratigraphy) ; Cyclic voltammetry Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Metal-Catalyzed Oxygenation Mechanisms
Authors: James Williamson | Tomasz K. Piskorz | Bini Claringbold | Alexandra R. Paul | Nikita Harvey | Fernanda Duarte | Christopher J. Serpell
Source: ChemRxiv (preprint, 2025-08-05)
Field: Chemistry — Spectroscopy

Differential Self-Assembly of Sequence-Isomeric Phosphoestamers Non-natural, sequence-defined polymers could enable fine-tuning of folding and self-assembly through programmed monomer order, analogous to the behaviour of proteins. However, we are a long way from being able to reliably predict the conformation and aggregation of any arbitrary precision macromolecule. Sequence-defined oligo/polyphosphoesters (phosphoestamers) can self-assemble into a wide variety of superstructures according to their sequence and provide a useful model for understanding sequence/structure relationships. In this paper, we explore this relationship through examining the self-assembly of all possible tetramers comprised of equal ratios of dodecane diol (C12) and hexa(ethylene glycol) (HEG) monomers in a combined experimental/computational workflow using diffusion-ordered NMR spectroscopy (DOSY) and molecular dynamics (MD) simulations. Our results show that self-assembled structures can be reliably programmed and understood using phosphoestamers monomer sequence. Sequence (biology) ; Differential (mechanical device) ; Computer science ; Physics ; Biology ; Genetics Advanced NMR Techniques and Applications ; Machine Learning in Materials Science ; Protein Structure and Dynamics
Authors: Neville Dadina | Justin Kwon | Lauren Lesiak | Shuai Zheng | Madeline Zoltek | Daniel Brauer | Alanna Schepartz
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-08-16)
Field: Chemistry — Organic Chemistry

Single-dye, transfection-free FLIM multiplexing via bioorthogonal chemistry Abstract Fluorescence lifetime imaging microscopy (FLIM) can visualize multiple targets in a single spectral window, making it a powerful tool to overcome multiplexing limitations during live cell fluorescence microscopy. Here we show that small molecule probes–which are well-suited for imaging applications due to high specificity, low toxicity, and the elimination of transfection requirements–can be fine-tuned via bioorthogonal chemistry to exhibit predictably different fluorescent lifetimes suitable for FLIM multiplexing. Bioorthogonal chemistry ; Multiplexing ; Chemistry ; Transfection ; Nanotechnology ; Combinatorial chemistry ; Computer science ; Biochemistry ; Click chemistry ; Telecommunications ; Materials science ; Gene Click Chemistry and Applications ; Advanced biosensing and bioanalysis techniques ; Advanced Biosensing Techniques and Applications
Authors: Ruiqi Jing | Thorbjørn Terndrup Nielsen | Cristian Pablo Pennisi | Jesper de Claville Christiansen | Kim Lambertsen Larsen
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Organic Chemistry

A Photoinitiator-Free Uv-Curable Hydrogel with Tunable Properties Using Dextrans Modified by Adamantane, Benzophenone, and Β-Cyclodextrin Photoinitiator ; Benzophenone ; Adamantane ; Cyclodextrin ; Polymer chemistry ; Materials science ; Chemical engineering ; Polymer science ; Chemistry ; Composite material ; Organic chemistry ; Polymer Photopolymerization techniques and applications ; Aerogels and thermal insulation ; Silicone and Siloxane Chemistry
Authors: Michael Bradford | Jacob Averett | Blake Averett | D. Flemming Hansen | James Moody
Source: Structural Dynamics (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

Opening Doors in Protein Crystallization: TELSAM with two pH Triggers The TELSAM protein polymer is an efficient protein crystallization chaperone when fused to a variety of target proteins, but it faces some unique challenges. One of these is the tendency of some constructs to form protein aggregates due to premature polymerization of the TELSAM unit. In the past, we employed one pH-dependent polymerization trigger into TELSAM: V112E. To optimize the TELSAM fusion crystallization technique, we introduced a second pH-dependent crystallization trigger mutation: L95E. We then crystallized TELSAM alone and have begun crystallizing three TELSAM—TNK1.UBA constructs connected with varying linkers. Two of these constructs exhibited limited solubility with only a single pH trigger. Here, we will show the interplay between pH dependency and linker rigidity that allows for fine-tuned TELSAM customization. By increasing protein solubility through introducing a second pH-dependent crystallization trigger, we can prevent early polymerization of TELSAM fusion constructs and obtain well-diffracting crystals of a greater fraction of proteins of interest. Crystallization ; Doors ; Protein crystallization ; Computer science ; Crystallography ; Chemistry ; Organic chemistry ; Operating system Enzyme Structure and Function ; Crystallization and Solubility Studies
Authors: Anagha Savit | Harikrishna Sahu | Shivank Shukla | Xiong Wei | Rampi Ramprasad
Source: ArXiv.org (preprint, 2025-05-21)
Field: Materials Science — Materials Chemistry

polyBART: A Chemical Linguist for Polymer Property Prediction and Generative Design Designing polymers for targeted applications and accurately predicting their properties is a key challenge in materials science owing to the vast and complex polymer chemical space. While molecular language models have proven effective in solving analogous problems for molecular discovery, similar advancements for polymers are limited. To address this gap, we propose polyBART, a language model-driven polymer discovery capability that enables rapid and accurate exploration of the polymer design space. Central to our approach is Pseudo-polymer SELFIES (PSELFIES), a novel representation that allows for the transfer of molecular language models to the polymer space. polyBART is, to the best of our knowledge, the first language model capable of bidirectional translation between polymer structures and properties, achieving state-of-the-art results in property prediction and design of novel polymers for electrostatic energy storage. Further, polyBART is validated through a combination of both computational and laboratory experiments. We report what we believe is the first successful synthesis and validation of a polymer designed by a language model, predicted to exhibit high thermal degradation temperature and confirmed by our laboratory measurements. Our work presents a generalizable strategy for adapting molecular language models to the polymer space and introduces a polymer foundation model, advancing generative polymer design that may be adapted for a variety of applications. Representation (politics) ; Polymer ; Generative grammar ; Property (philosophy) ; Chemical space ; Translation (biology) ; Polymer architecture ; Key (lock) Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Advanced Graph Neural Networks
Authors: Hossein Mashhadimoslem | Mohammad Ali Abdol | Kourosh Zanganeh | Ahmed Shafeen | Encheng Liu | Sohrab Zendehboudi | Ali Elkamel | Aiping Yu
Source: Digital Discovery (article, 2025-12-11)
Field: Chemistry — Inorganic Chemistry

Toward smart CO <sub>2</sub> capture by the synthesis of metal organic frameworks using large language models This research focuses on collecting experimental CO 2 adsorption data from 433 scientific papers to address the challenges of MOF synthesis methods and the correlation of MOF structure and the effect of their structure on CO 2 adsorption using LLMs. Metal-organic framework ; Adsorption ; Key (lock) ; Context (archaeology) Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Carbon Dioxide Capture Technologies
Authors: Shuixiang Zou | Cheng Chen | Yuanzheng Liu | Hengbo Li | Yashuang Li | Rajamani Krishna | Wei Chen | Mingyan Wu
Source: ACS Materials Letters (article, 2025-03-12)
Field: Chemistry — Inorganic Chemistry

Customizing Quasi-Discrete Pores with Gating Flexibility in 2D Supramolecular Isomers for Kinetic Propyne/Propylene Separation Adsorptive separation based on porous materials is highly favored as an attractive gas separation method. At present, the identification of small differences between similar gases is mainly achieved through thermodynamic and molecular sieve mechanisms, and there are still issues of low selectivity and slow kinetics. In this work, by fine-tuning the layer stacking mode of two-dimensional MOFs, we successfully constructed a flexible material, FJI-W3-AB, which can amplify the diffusion-rate disparity between C3H4 and C3H6, achieving efficient kinetic separation. In contrast to FJI-W3-AA equipped with discrete intrinsic pores, FJI-W3-AB with dynamic guest-gated quasi-discrete pores is beneficial for regulating gas diffusion behavior. Ultimately, FJI-W3-AB not only exhibits significantly fast C3H4 adsorption kinetics but also achieves record C3H4/C3H6 kinetic selectivity. The excellent separation performance was demonstrated through breakthrough experiments. Theoretical calculations further elucidate the exquisite mechanism of gating flexibility as well as the disparities in host–guest interaction sites and diffusion energy barriers. Propyne ; Kinetic energy ; Supramolecular chemistry ; Flexibility (engineering) ; Materials science ; Gating ; Chemical engineering ; Chemistry ; Photochemistry ; Organic chemistry ; Molecule ; Physics ; Biophysics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Ahmad Kassem | Darío Puchán Sánchez | Karolina Saczuk | Arthur H. G. David | Magali Allain | Marco Deiana | Julien Boixel | Gregory C. Welch | Cyrille Monnereau | Pierre Josse | Clément Cabanetos
Source: Dyes and Pigments (article, 2025-08-23)
Field: Chemistry — Organic Chemistry

Orientation of nitration in bay-region of benzothioxanthene imide: A streamlined pathway to N- and S-annulated derivatives N -annulation has recently emerged as a powerful approach for modulating the optoelectronic properties of benzothioxanthene imide (BTI) derivatives, enabling their application in areas ranging from light-emitting devices to photodynamic therapy. In this study, we report an optimized synthetic strategy that reduces the original seven-step process for N -annulated BTIs to just four steps, achieving a ∼40% improvement in efficiency. Additionally, we introduce a novel S -annulated BTI derivative, extending the scope of heteroatom-involving ring fusion. Comparative analysis between N- and S-annulated compounds reveals the pronounced influence of a single-atom modification on the π-conjugated system. These findings demonstrate the utility of annulation as a chemically accessible and versatile tool for fine-tuning molecular architectures with tailored photophysical properties. • N-annulation modulates BTI optoelectronic properties for functional applications • Optimized synthesis reduces N-BTI route from 7 to 4 steps • First report of S-annulated BTI expands heteroatom-fused core structures • Annulation proves effective for precise tuning of BTI molecular architectures Nitration ; Imide ; Orientation (vector space) ; Chemistry ; Bay ; Stereochemistry ; Organic chemistry ; Geology ; Geometry ; Mathematics ; Oceanography Chemical Reaction Mechanisms ; Phenothiazines and Benzothiazines Synthesis and Activities ; Organic Chemistry Cycloaddition Reactions
Authors: Rasmus Nielsen | Mirjana Dimitrievska
Source: ArXiv.org (preprint, 2025-05-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Parallel Exploration of the Optoelectronic Properties of (Sb,Bi)(S,Se)(Br,I) Chalcohalides Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrational dynamics. Despite their promise for next-generation solar energy conversion devices, their intrinsic optoelectronic properties remain largely unexplored. Here, we focus on the (Sb,Bi)(S,Se)(Br,I) system, a subset of compounds that share the same quasi-1D crystal structure. Using a two-step physical vapor deposition (PVD) process, we synthesize the eight ternary chalcohalide compounds, demonstrating bandgaps ranging from 1.38 to 2.08 eV with sharp, single-component photoluminescence (PL) peaks. In a parallel exploration of carrier dynamics and intrinsic electron-phonon interactions -- comprehensively studied using power-, temperature-dependent, and time-resolved PL measurements -- we map their direct impact on optoelectronic performance. Supported by first-principles density functional theory (DFT) defect calculations, we establish clear structure-property relations, identifying solid-solutions engineering as an effective means to fine-tune the native phonon structures and further suppress non-radiative recombination. This study provides a blueprint for optimizing chalcohalides as high-efficiency materials across a wide range of optoelectronic applications. Photoluminescence ; Ternary operation ; Phonon ; Semiconductor ; Chemical vapor deposition ; Ranging ; Density functional theory ; Deposition (geology) Crystal Structures and Properties ; Solid-state spectroscopy and crystallography ; Chalcogenide Semiconductor Thin Films