jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bijan Mondal | Christoph Riesinger | Manfred Scheer
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Two in one: a facile modular approach for the assembly of pnictogen-rich heteroleptic organometallic complexes The reactions between soluble 1D polymer [Ag{(η<sup>2</sup>:η<sup>1</sup>-A)}<sub>2</sub>] <sub><i>n</i></sub> [TEF] <sub><i>n</i></sub> , obtained from five-fold symmetric building blocks [Cp*Fe(η<sup>5</sup>-P<sub>5</sub>)] (A, Cp* = η<sup>5</sup>-C<sub>5</sub>Me<sub>5</sub>) and a weakly coordinating salt of Ag(i), and a series of ditopic-tetrahedral organometallic building blocks, [{CpMo(CO)<sub>2</sub>}<sub>2</sub>(η<sup>2</sup>-E<sub>2</sub>)] (E = P, As) or [{CpMo(CO)<sub>2</sub>}<sub>2</sub>(η<sup>2</sup>-PE)] (E = As, Sb), have been investigated. It is shown that, depending on the choice of the ditopic-tetrahedral complexes, a rational design of unprecedented heteroleptic 1D polymer or discrete molecular systems containing two different pnictogenyl building blocks is possible. Weak π-π interactions, adaptive coordination behavior of the Ag(i), argentophilic interactions and the fine-tuned electronic properties of the ditopic-tetrahedral complexes directed the product formation. The modular synthetic approach paves the way for hybrid systems containing heteroleptic pnictogen-rich supramolecular assemblies. Modular design ; Supramolecular chemistry ; Rational design ; Polymer ; Group 2 organometallic chemistry ; Salt (chemistry) Organometallic Complex Synthesis and Catalysis ; Magnetism in coordination complexes ; Supramolecular Chemistry and Complexes
Authors: Andrea Mistrini | Amin Hodaei | Martina Meisnar | Davoud Jafari | Riccardo Casati
Source: Research Square (preprint, 2025-07-31)
Field: Materials Science — Materials Chemistry

Wafer-Scale PBF-LB/M of SnAg3 as Thermal Interface Materials for Advanced High-Power Electronics Cooling Wafer ; Miniaturization ; Electronics ; Materials science ; Fabrication ; Substrate (aquarium) ; Thermal ; Heat exchanger ; Water cooling ; Mechanical engineering ; Nanotechnology ; Electrical engineering ; Engineering Thermal properties of materials ; Heat Transfer and Optimization ; Additive Manufacturing and 3D Printing Technologies
Authors: Z.Y. Liu | Yuqiao Su | Hao Wang | Tao Ban | Lingmeng Wang | San Lu | Zuoshuai Xi | Wenqing Li | Yujie Guo | Chang‐An Wang | Xiaoqi Wang | Jin Xu | Hongyi Gao | Ge Wang
Source: Angewandte Chemie International Edition (article, 2025-11-10)
Field: Chemistry — Inorganic Chemistry

Domain‐Trained Language Model for Inverse Design and Synthesis of High‐Performance Hydrogen Storage MOFs A domain-specific large language model, MOFs-LLM, is developed to accelerate the inverse design and synthesis of metal-organic frameworks (MOFs) for hydrogen storage. Trained on 210 million tokens derived from over 6 000 MOF-related publications and 15 000 crystal structures, the model integrates chemical knowledge with structural features to improve structure-property reasoning. Compared to baseline methods, MOFs-LLM achieves a 46.7% enhancement in capturing structure-property relationships. It enables the inverse design of 60 candidate frameworks optimized for both hydrogen storage performance and synthetic accessibility. Guided by the model, a novel MOF (Cu-LLMs-1) was synthesized in three experimental iterations, exhibiting a hydrogen uptake of 1.33 wt% at room temperature, ranking among the top five pure MOFs under comparable conditions. These findings highlight the potential of domain-trained language models to bridge virtual screening and experimental realization in materials discovery. Inverse ; Realization (probability) ; Ranking (information retrieval) ; Bridge (graph theory) ; Language model ; Hydrogen Metal-Organic Frameworks: Synthesis and Applications ; Hydrogen Storage and Materials ; X-ray Diffraction in Crystallography
Authors: Sinem Saar | Fatmanur Tuğcu-Demiröz | Füsun Acartürk
Source: ACS Omega (article, 2025-11-12)
Field: Materials Science — Biomaterials

Electrospun Tenofovir/Emtricitabine-Zein Nanofibers for Pre-Exposure Prophylaxis Platform against HIV through Vaginal Delivery Human immunodeficiency virus (HIV) remains a major global public health concern, particularly affecting vulnerable populations. Pre-exposure prophylaxis (PrEP) using tenofovir disoproxil fumarate (TDF) and emtricitabine (FTC) is a strategy recommended by the World Health Organization to prevent sexual transmission of HIV. Vaginal delivery systems based on nanofibers offer several advantages, including high surface area, mucoadhesiveness, and controlled drug release. This study aimed to develop and characterize TDF and FTC-loaded zein-based electrospun nanofibers for vaginal PrEP. Electrospun hybrid nanofibers were produced using zein in combination with mucoadhesive polymers such as polyvinylpyrrolidone (PVP) and poly-(ethylene oxide) (PEO). The nanofibers were characterized by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM). Mechanical strength and mucoadhesive properties were evaluated for vaginal use. In vitro release of TDF and FTC from the nanofibers was also investigated. The ZK7-TF formulation showed 898.048 ± 300.838 nm uniform diameters and porosity 60.03%. Mucoadhesion work reached 0.121 ± 0.014 mJ·cm<sup>-2</sup>, while mechanical integrity was supported by 1.510 ± 0.501 MPa tensile strength and 2.617 ± 0.977% elongation at break values. Hydrophilic properties of TDF and FTC-loaded formulations were evidenced by contact angles of <90°. The release studies showed controlled release of TDF and FTC for 24 h. Zein-based hybrid nanofibers incorporating mucoadhesive polymers represent a promising drug delivery system for the vaginal delivery of antiretroviral drugs as an effective and patient-compliant strategy for HIV prevention. This study provides a comprehensive formulation approach, combining zein with poly-(ethylene oxide) and polyvinylpyrrolidone to fine-tune nanofiber morphology, mechanical strength, mucoadhesion, and drug release properties for vaginal delivery. Nanofiber ; Polyvinylpyrrolidone ; Mucoadhesion ; Drug delivery ; Polymer ; Differential scanning calorimetry Electrospun Nanofibers in Biomedical Applications ; Advanced Drug Delivery Systems ; Cleft Lip and Palate Research
Authors: Fathima T. Doole | Young-Hee Noh | Lauren G. Melcher | Bumjoon Kim | Zhu Zhao | Christopher P. Camp | Nathan S. Yenerich | Anne M. Wertheimer | Minkyu Kim
Source: Advanced Functional Materials (article, 2025-10-30)
Field: Materials Science — Biomaterials

Rational Design of Artificial Protein Platform for the Efficacy of Genetically Fused Functional Peptides Abstract Coating or tethering biofunctional peptides to material surfaces can enhance their environmental stability and activity, offering a strategy that may advance their translational potential for therapeutic and biotechnological applications. However, conventional peptide attachment approaches, such as synthetic polymer‐peptide conjugation, often face challenges in reproducibility and sequence control, limiting their ability to systematically tune macromolecular properties and elucidate key factors influencing peptide functionality. Here, a rationally designed artificial protein platform that genetically fuses sequences for a material scaffold, biopolymer tether, and functional peptide is developed, enabling reproducible biosynthesis and precise sequence control for tunable macromolecular properties. This platform self‐assembles into thermoresponsive micelles, positioning functional peptides within the corona to support their bioactivity. Bacterial inhibition assays confirm that micelle‐incorporated antimicrobial peptides remain effective in suppressing pathogenic bacterial growth, whereas control protein designs do not. Furthermore, tether sequence modifications allow fine‐tuning of physicochemical properties, expanding micelle stability across a broader temperature range while preserving peptide bioactivity. This genetically engineered all‐in‐one platform is anticipated to overcome the limitations of conventional macromolecule‐peptide conjugation, while its versatile design capability offers an advanced strategy for peptide therapeutics and biomaterials engineering. Rational design ; Peptide ; Synthetic biology ; Protein stability ; Sequence (biology) ; Limiting ; Antimicrobial peptides ; Protein engineering Diatoms and Algae Research ; Antimicrobial Peptides and Activities ; Supramolecular Self-Assembly in Materials
Authors: Takin Haj Hassani Sohi (22682740) | Lea Pongratz (22682743) | Felix Maaß (22682746) | Sarah Merzenich (22682749) | Laura Samperisi (9306797) | Constantin Czekelius (1980691) | Vera Vasylyeva (1867366)
Source: Figshare (article, 2025-11-25)
Field: Chemistry — Physical and Theoretical Chemistry

Tuning MolecularAssembly and Optical Properties viaCocrystallization: A Case Study of Roseolumiflavin in Binary and TernaryMulticomponent Systems Extending our previous work on cocrystallization of roseolumiflavin (<b>R</b>), the rational design approach with various <i>N</i>-heterocyclic coformers has been explored to systematically tune photophysical properties of the chromophore. A series of binary and, for the first time, ternary flavin cocrystals was systematically synthesized and analyzed with particular focus on the modification of spectroscopic behavior. Structural analyses based on obtained single crystal data reveal distinct molecular packing patterns, with binary cocrystals maintaining either face-to-face or slipped stacking motifs, while ternary systems demonstrate acid-mediated protonation effects and modified π-stacking arrangements. The original hydrogen-bonded <b>R</b> dimer is replaced by a donor–acceptor–donor (DAD) motif and, in the case of the ternary systems, further stabilized through hydrogen bonds with acid molecules. The structural modifications directly correlate with the photophysical behavior, as all cocrystals exhibit blue-shifted fluorescence relative to <b>R</b>. The most pronounced influence on the spectral behavior occurs in ternary cocrystals with the emission band shifts of up to 158 nm. This work expands on to this date scarcely available knowledge of flavin cocrystallization and highlights the role of hydrogen bonding, stacking interactions and coformer selection in fine-tuning its optical properties. Ternary operation ; Stacking ; Cocrystal ; Hydrogen bond ; Dimer ; Protonation ; Fluorescence ; Flavin group Crystallography and molecular interactions ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry
Authors: Peixin Zhang | Dengzhuo Zhou | Xian Suo | Xili Cui | Lifeng Yang | Huabin Xing
Source: Angewandte Chemie (article, 2025-10-30)
Field: Chemistry — Inorganic Chemistry

Tailored Synergistic Binding Environment in Metal‐Organic Frameworks for Record One‐Step Ethylene Purification from Multicomponent Mixtures Abstract Precise control over pore environments in porous materials remains a long‐standing challenge for efficient ethylene (C 2 H 4 ) purification via physisorption, particularly when targeting impurities with distinct physicochemical properties such as carbon dioxide (CO 2 ) and ethane (C 2 H 6 ). In this study, we report an isoreticular design strategy to fine‐tune the local pore chemistry of metal‐organic frameworks (MOFs), enabling the simultaneous selective adsorption of CO 2 and C 2 H 6 . Through rational organic ligand engineering, the hydroxyl‐functionalized analogue PCP‐TPA‐2OH (also termed as ZU‐925, ZU represents Zhejiang University) breaks the bottleneck of only C 2 H 6 capture exhibited by the parent PCP‐TPA. The tailored synergistic binding environment of ZU‐925 makes it be new benchmark in one‐step C 2 H 4 purification from CO 2 /C 2 H 6 /C 2 H 4 ternary mixtures. Ultra‐purity C 2 H 4 (99.99%) along with high productivity of 17.8 L kg −1 could be realized through only one‐step adsorption. Molecular simulations reveal that the preferential binding of C 2 H 6 arises from a tailored pore environment featuring aligned aromatic units and electronegative oxygen atoms, while Lewis basic hydroxyl groups locally modulate the pore chemistry, contributing to enhanced CO 2 capture. This study provides valuable insights into the design of advanced adsorbents for multiple impurity removal via isoreticular chemistry. Adsorption ; Ternary operation ; Ethylene ; Ligand (biochemistry) ; Rational design ; Impurity ; Ethylene glycol ; Porosity Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon dioxide utilization in catalysis
Authors: Chaitanya Arya (17098708) | Johannes Trautvetter (17098705) | Jose M. Sojo-Gordillo (22801672) | Yashpreet Kaur (20449120) | Valentina Zannier (3239832) | Arianna Nigro (11205905) | Fabio Beltram (193397) | Tommaso Albrigi (17098702) | Alicia Ruiz-Caridad (5715095) | Lucia Sorba (1276725) | Riccardo Rurali (1675135) | Ilaria Zardo (1661290)
Source: Figshare (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

Phonon InterferenceEffects in GaAs-GaP SuperlatticeNanowires Fine-tuning the functional properties of nanomaterials is crucial for technological applications. Superlattices, characterized by periodic repetitions of two or more materials in different dimensions, have emerged as promising areas of investigation. We present a study of the phonon interference effect on thermal transport in GaAs-GaP superlattice nanowires with sharp interfaces between the GaAs and GaP layers, as confirmed by high-resolution transmission electron microscopy. We performed thermal conductivity measurements using the so-called thermal bridge method on superlattice nanowires with a period varying from 4.8 to 23.3 nm. The measurements showed a minimum of the thermal conductivity as a function of superlattice period up to room temperature that we interpreted as an indication of the crossover from coherent to incoherent thermal transport. This effect is not destroyed by the surface boundary or by phonon–phonon scattering, as the crossover trend is also observed at room temperature. Our results were corroborated by both <i>ab initio</i> lattice dynamics and semiclassical nonequilibrium molecular dynamics calculations. These findings provide insights into the wave-like and particle-like transport of phonons in superlattice nanowires and demonstrate the potential for engineering thermal properties through precise control of the superlattice structure. Superlattice ; Nanowire ; Thermal conductivity ; Phonon ; Thermal ; Lattice (music) ; Oscillation (cell signaling) Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advanced Thermoelectric Materials and Devices
Authors: Alper YARDAN
Source: International Journal of Science and Research Archive (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Evaluation of the Reducing Potential of Abies nordmanniana subsp. equi-trojeni Extract for Silver Particle Synthesis This study evaluates the reducing potential of leaf extracts from the endemic species Abies nordmanniana subsp. equi-trojeni for the green synthesis of silver particles. The synthesis involved reacting a 1 mM silver nitrate (AgNO₃) solution with the plant extract at room temperature. We characterized both the reaction products and the supernatant using FTIR, UV-Vis, and SEM techniques. Our data confirm that phenolic compounds within the extract were actively consumed during the reduction of Ag⁺ ions. Interestingly, SEM analysis revealed that the synthesized particles exhibited micrometer-scale dimensions rather than the expected nanoscale dispersion. We attribute this micro-structure formation to the high reducing power and concentration of the extract, which likely drove rapid nucleation followed by immediate agglomeration. These findings confirm the strong reductive capacity of Abies nordmanniana subsp. equi-trojeni and suggest that future protocol optimization—particularly regarding pH and concentration control—is necessary to fine-tune particle size from the micro- to the nanoscale. Silver nitrate ; Particle (ecology) ; Reducing agent ; Nucleation ; Particle size ; Abies alba Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Environmental remediation with nanomaterials
Authors: Alper Yardan
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Evaluation of the Reducing Potential of Abies nordmanniana subsp. equi-trojeni Extract for Silver Particle Synthesis This study evaluates the reducing potential of leaf extracts from the endemic species Abies nordmanniana subsp. equi-trojeni for the green synthesis of silver particles. The synthesis involved reacting a 1 mM silver nitrate (AgNO₃) solution with the plant extract at room temperature. We characterized both the reaction products and the supernatant using FTIR, UV-Vis, and SEM techniques. Our data confirm that phenolic compounds within the extract were actively consumed during the reduction of Ag⁺ ions. Interestingly, SEM analysis revealed that the synthesized particles exhibited micrometer-scale dimensions rather than the expected nanoscale dispersion. We attribute this micro-structure formation to the high reducing power and concentration of the extract, which likely drove rapid nucleation followed by immediate agglomeration. These findings confirm the strong reductive capacity of Abies nordmanniana subsp. equi-trojeni and suggest that future protocol optimization—particularly regarding pH and concentration control—is necessary to fine-tune particle size from the micro- to the nanoscale. Silver nitrate ; Particle (ecology) ; Reducing agent ; Nucleation ; Particle size ; Abies alba Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Environmental remediation with nanomaterials
Authors: Xuan-Vu, Nguyen | Armstrong, Daniel | Wehrbach, Milena | Bran, Andres M | Jončev, Zlatko | Schwaller, Philippe
Source: ArXiv.org (preprint, 2025-12-18)
Field: Materials Science — Materials Chemistry

Synthelite: Chemist-aligned and feasibility-aware synthesis planning with LLMs Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow interaction with human experts, limiting their ability to integrate chemists' insights. In this work, we introduce Synthelite, a synthesis planning framework that uses large language models (LLMs) to directly propose retrosynthetic transformations. Synthelite can generate end-to-end synthesis routes by harnessing the intrinsic chemical knowledge and reasoning capabilities of LLMs, while allowing expert intervention through natural language prompts. Our experiments demonstrate that Synthelite can flexibly adapt its planning trajectory to diverse user-specified constraints, achieving up to 95\% success rates in both strategy-constrained and starting-material-constrained synthesis tasks. Additionally, Synthelite exhibits the ability to account for chemical feasibility during route design. We envision Synthelite to be both a useful tool and a step toward a paradigm where LLMs are the central orchestrators of synthesis planning. Limiting ; Intervention (counseling) ; Retrosynthetic analysis ; Control (management) ; Natural language ; Human health ; Production (economics) Machine Learning in Materials Science ; Chemistry and Chemical Engineering ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Shchehlov, Denys
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

Topological Origin of Interaction Hierarchy in Elastic Vacuum (World Crystal) This paper proposes a geometric solution to the hierarchy problem of fundamental interactions based on the World Crystal model with topological defects. The vacuum is postulated as an elastic incompressible 3D-hypersurface (Cosserat membrane) with an effective thickness h ~ ℓP and Poisson's ratio ν = 0.5. Relying on the gauge theory of defects (H. Kleinert), an isomorphism is established: dislocations generate torsion fields (electromagnetism), while disclinations generate curvature (gravity). Applying the theory of elasticity for thin plates (Föppl–von Kármán approximation) demonstrates a fundamental difference in field scaling: dislocation energy (charge) is determined by membrane stiffness (~ h), whereas disclination energy (mass) is determined by bending stiffness (~ h³). The geometric suppression factor ξ ~ (h/L)², where L is the Compton wavelength, naturally reproduces the observed hierarchy of coupling constants G/ke ~ 10⁻⁴⁰ without invoking fine-tuning hypotheses. Disclination ; Torsion (gastropod) ; Topological defect ; Curvature ; Dislocation ; Elastic energy ; Elasticity (physics) ; Hierarchy ; Stiffness Nonlocal and gradient elasticity in micro/nano structures ; Advanced Materials and Mechanics ; Structural Analysis and Optimization
Authors: Hiroki Kii | Naoka Nagamura | Ryo Nouchi
Source: Nano Express (article, 2025-05-20)
Field: Materials Science — Materials Chemistry

Plasma treatment of MoS<sub>2</sub> field-effect transistors using solid-state fluorine source Abstract Plasma treatment using a solid-state fluorine (F) source can mitigate the emission of F-containing gases into the environment. In this study, we investigated the processability of Ar-plasma-mediated F treatment using a polytetrafluoroethylene (PTFE) sheet as the F source. Surface treatment of two-dimensional (2D) semiconductor devices using this method resulted in an improvement in field-effect mobility and a reduction in hysteretic behavior. The prolonged treatment led to heavy p-doping, possibly owing to substitutional F doping. The treatment strength was controllable by the treatment time and sample position during the treatment. Placing the samples upstream resulted in a milder treatment compared to that positioned downstream. The controllability of the proposed method enables us to fine-tune the properties of devices based on 2D materials. The treatment elements could be controlled using sheets made of materials other than PTFE, indicating the broad applicability of this method. Fluorine ; Solid-state ; Field-effect transistor ; Plasma ; Transistor ; Materials science ; Field (mathematics) ; Analytical Chemistry (journal) ; Optoelectronics ; Engineering physics ; Chemistry ; Environmental chemistry ; Electrical engineering ; Physics ; Engineering ; Mathematics ; Metallurgy ; Nuclear physics 2D Materials and Applications