jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ivan Tambovtsev (21087662) | Yorick L. A. Schmerwitz (18493281) | Gianluca Levi (5007041) | Darina D. Darmoroz (21087665) | Pavel V. Nesterov (11027409) | Tetiana Orlova (12426761) | Hannes Jónsson (1847959)
Source: Figshare (article, 2025-04-14)
Field: Chemistry — Organic Chemistry

Fine Tuningof the Rotational Speed of Light-Driven,Second-Generation Molecular Motors by Fluorine Substitution The elementary steps in the rotation of several second-generation molecular motors are analyzed by finding the minimum energy path between the metastable and stable states and evaluating the transition rate within harmonic transition state theory based on energetics obtained from density functional theory. Comparison with published experimental data shows remarkably good agreement and demonstrates the predictive capability of this approach. While previous measurements by Feringa and co-workers have shown that a replacement of the hydrogen atom at the stereogenic center by a fluorine atom can slow down the rate-limiting thermal helix inversion (THI) step by raising the energy of the transition state, even to the extent that the backreaction in the ground state becomes preferred in some cases, we find that a replacement of a CH<sub>3</sub> group by CF<sub>3</sub> at the same site accelerates the THI by elevating the energy of the metastable state without affecting the transition state significantly. Since these two fluorine substitutions have an opposite effect on the rate of the THI, the combination of both can provide ways to fine-tune the rotational speed of molecular motors. Metastability ; Fluorine ; Work (physics) ; Ground state ; Hydrogen atom ; Transition rate matrix ; Transition state ; Hydrogen ; Rotational energy Supramolecular Chemistry and Complexes ; Geophysics and Sensor Technology ; Mechanical and Optical Resonators
Authors: Qingju Wang | Zhenglu Yang | Zhensong Qiu | Lifeng Yang | Xian Suo | Xili Cui | Huabin Xing
Source: Angewandte Chemie (article, 2025-10-20)
Field: Chemistry — Inorganic Chemistry

Precise Kinetic Separation of Hexane Isomers via Morphology Engineering of Metal–Organic Frameworks with Diffusion‐Selective Pore Structure Abstract Hexane isomer separation is critical to advancing sustainable and high‐value refining in the petrochemical industry. However, precise separation of multi‐component hexane mixtures with similar molecular structures remains a bottleneck. Herein, we report a novel metal–organic framework (Cu‐3,3‐bipyridine‐SIFSIX, termed as ZU‐621) featuring a tailored diffusion‐selective pore structure, synergistically integrated with crystal size engineering, that enables precise and efficient separation of hexane isomers. Owing to the uniquely engineered dumbbell‐shaped, misaligned electronegative pore environment, ZU‐621 exhibits intrinsic kinetic discrimination among hexane isomers based on the alkyl spatial distribution. Complementary crystal morphology engineering further fine‐tunes the adsorption–diffusion behavior, affording precise kinetic separation across linear, mono‐branched, and di‐branched isomer pairs. As a result, this kinetic‐morphology synergistic approach achieved benchmark separation performance as evidenced by record gasoline productivity (research octane numbers, RON &gt; 95, 49.8 L kg −1 ) along with precise, multi‐objective separation across five hexane isomers. Hexane ; Octane ; Petrochemical ; Alkyl ; Kinetic energy ; Structural isomer ; Chromatographic separation ; Morphology (biology) Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Elżbieta Łastawiecka | A.E. Kozioł | K. Michał Pietrusiewicz
Source: Molecules (article, 2025-05-27)
Field: Chemistry — Organic Chemistry

A Straightforward Approach Towards Phosphadecalones by Microwave-Assisted Diels–Alder Reaction A stereoselective and scalable strategy for the synthesis of phosphorus-containing bicyclic and tricyclic compounds from 1-phenylphosphin-2-en-4-one 1-oxide is presented. This activated dienophile, available in both racemic and enantiopure forms, undergoes smooth [4+2] cycloadditions with acyclic and cyclic dienes, affording products with excellent yields and controlled stereochemistry. Notably, the <i>cis</i>/<i>trans</i>-fusion of the cycloadducts (phosphadecalones and phosphahexahydrochrysene) can be selectively controlled by fine-tuning the conditions of microwave-assisted cycloaddition reaction. The influence of temperature, time, and steric effects on <i>cis</i>/<i>trans</i> and <i>endo</i>/<i>exo</i> selectivity was examined in detail. The molecular structure, including the absolute configuration, of eight products has been determined by X-ray crystallography. These analyses further established the <i>endo</i>-selective nature of the cycloaddition, favoring the P=O face of the dienophile. Post-cycloaddition transformations of selected <i>P</i>-stereogenic phosphadecalone, such as isomerization, reduction and deoxygenation, demonstrate the synthetic versatility of the resulting products. Cycloaddition ; Chemistry ; Stereocenter ; Enantiopure drug ; Isomerization ; Stereoselectivity ; Deoxygenation ; Steric effects ; Selectivity ; Stereochemistry ; Bicyclic molecule ; Atropisomer ; Combinatorial chemistry ; Organic chemistry ; Enantioselective synthesis ; Catalysis Organophosphorus compounds synthesis ; Asymmetric Hydrogenation and Catalysis ; Phosphorus compounds and reactions
Authors: Gabriele Adabbo | Assunta Andreozzi | Marcello Iasiello | Giovanni Napoli | Giuseppe Peter Vanoli
Source:  (article, 2025-07-14)
Field: Materials Science — Biomaterials

Optimizing Hyperthermia-Mediated Drug Delivery for Hepatocellular Carcinoma: A Multi-Objective Genetic Algorithm Approach This study explores the optimization of hyperthermia-mediated drug delivery using thermo-sensitive liposomes (TSLs) for treating hepatocellular carcinoma (HCC). By employing a Multi-Objective Genetic Algorithm (MOGA), the research aims to maximize tumor cell kill rates while minimizing thermal damage to tissues. The mathematical models used include the Pennes' bioheat equation and drug diffusion equations, integrated into finite element simulations. The optimization process balances critical parameters which drive both heating protocol and drug release mechanisms, resulting in improved therapeutic outcomes. This innovative approach addresses the challenges of effective TSL-mediated chemotherapy, providing a promising pathway for enhancing clinical treatments of HCC.Clinical Relevance- This study is significant for clinicians as it proposes a computational method to obtain optimized input protocols for hyperthermia-mediated drug delivery in HCC. By fine-tuning treatment parameters, the approach aims to increase drug efficacy while reducing side effects, offering a more targeted and efficient alternative to conventional chemotherapy. Drug delivery ; Drug ; Process (computing) ; Genetic algorithm ; Protocol (science) ; Liposome ; Targeted drug delivery Nanoparticle-Based Drug Delivery ; Hepatocellular Carcinoma Treatment and Prognosis ; Ultrasound and Hyperthermia Applications
Authors: Lexi R. Knight (18426826) | Quynh D. Tran (20726460) | David Raufman (22496436) | Andrea Asia Paparella (22496439) | Christina D. Brancel (22496442) | Neha Jadhav (22496445) | Varun Rodrigues (22496448) | Qin Zou (747755) | Jayvic C. Jimenez (9689551) | Siyu Wu (286775) | Lei Zhu (16642) | Genevieve Sauve (22496451)
Source: Figshare (article, 2025-10-25)
Field: Materials Science — Materials Chemistry

Side Chain Engineering of Near-IR Aza-BODIPY DyesEnables Processable Films with High Hole Mobility in Diodes Boron chelated azadipyrromethene (Aza-BODIPY) derivatives are promising candidates for near-infrared optoelectronic applications due to their tunable absorption, electron-deficient core, and strong π-conjugation. In this work, we synthesized and studied a series of 1-naphthylethynyl-substituted aza-BODIPY molecules featuring hexyl or hexyloxy solubilizing groups at either the proximal or the distal phenyl positions. These substitutions were designed to improve the solubility, film formation, and optoelectronic properties. We found that solubilizing groups not only enabled uniform solution-processed films but also fine-tuned key properties, such as absorption onset, oxidation potential, and energy levels. Charge transport analysis showed consistently high hole mobilities (∼10<sup>–3</sup> cm<sup>2</sup>/V s) across all substituted derivatives when CuI was used as the hole transport layer, regardless of film morphology. In contrast, electron mobilities tended to be low and inconsistent, partly because of the relatively poor-quality films on the ZnO electron transport layer. Overall, we have shown that solubilizing groups enable film solution-casting and can fine-tune the properties of these near-infrared aza-BODIPY derivatives. Electron mobility ; Side chain ; Diode ; Absorption (acoustics) ; Boron ; Electron transport chain ; Molecule Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Conducting polymers and applications
Authors: А. А. Бузаев | Valeriya A. Tkachuk | Konstantin Ushenin | Daria N. Staritsyna | Sofya V. Gandybina | Alexandra M. Zakharkiva | Darina K. Ivanova | Ekaterina S. Lyutova | Mariya P. Shcherbakova-Sandu | И. А. Курзина | Л. П. Борило
Source: Molecules (article, 2025-11-19)
Field: Materials Science — Materials Chemistry

Sol–Gel Synthesis of NiO-Fe2O3-SiO2/Al2O3 Catalysts with Statistical and AI-Based Analysis of Experimental Results The development of efficient and cost-effective catalysts is crucial for modern catalytic processes, especially in oxidation reactions. In this study, a sol-gel method was successfully adapted for the synthesis of NiO-Fe<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>/Al<sub>2</sub>O<sub>3</sub> catalysts. The optimized sol-gel process incorporates precise heat treatment control, enabling the production of catalysts with a particle size of 44 nm and a specific surface area of 134.79 m<sup>2</sup>/g. Extensive characterization revealed several significant advantages: a decrease in the heat treatment temperature to 400 °C, maintaining high material dispersion, and eliminating expensive modifiers. Critical synthesis parameters were identified: the Ni/Fe ratio and the heating rate of the heat treatment. Catalytic activity was demonstrated in a model reaction of decane oxidation. Experimental results were confirmed by statistical analysis, and large language models further assisted in the mechanistic interpretation of the results. Catalysis ; Particle size ; Characterization (materials science) ; Process (computing) ; Decane ; Particle (ecology) ; Thermal Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis ; Catalysis and Oxidation Reactions
Authors: Javad B. M. Parambath | Mahreen Arooj | K. Vijai Anand | Sofian Kanan | Ahmed A. Mohamed
Source: Topics in Current Chemistry (article, 2025-09-08)
Field: Materials Science — Materials Chemistry

Rational Design and Applications of Ultrasmall Gold Nanoparticles Rational design ; Nanoclusters ; Colloidal gold ; Nanoparticle ; Nucleation ; Fabrication Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Samuel PANTALEO | Fenne ADRIAANSE | Florent Gauvin | H.J.H. Brouwers
Source: Developments in the Built Environment (article, 2025-10-11)
Field: Chemistry — Spectroscopy

Use of bio-waste for silica aerogel composites Silica aerogel, with its exceptionally low thermal conductivity, needs wider applications despite current limitations. Meanwhile, bio-sourced materials are gaining traction because of their large availability, with comparable or superior properties to non-renewable options. Additonnaly, their low carbon footprints are crucial for reducing emissions linked to the building sector. Therefore, combining silica aerogel with bio-sourced materials is a promising way to address both environmental and performance goals. In the present study, composites made of silica aerogel and bio-based materials issued from waste (e.g. loose cellulose fibers and sawdust) are investigated, aiming for thermal insulation as the main application. The impact of each component is studied on properties related to thermal insulation - thermal conductivity, mechanical strength, moisture behavior, and mold development. Using empirical methodology, fine-tuned compositions are developed to get the best properties. Thermal conductivity down to 20 mW.m -1 .K -1 is achieved, with compression strength fulfilling the standard for thermal insulation materials. • The development of silica aerogel composites as building materials for building energy efficiency, • A new usage of bio-waste materials for thermal insulation materials, • An evaluation of thermal conductivity and mechanical properties using 100% bio-based material, • An optimization of the composite composition, targeting lowest thermal conductivity and therefore maximum silica aerogel amount. Aerogel ; Thermal insulation ; Thermal conductivity ; Composite number ; Thermal ; Thermal bridge ; Moisture Aerogels and thermal insulation ; Surface Modification and Superhydrophobicity
Authors: Matheus F. F. das Neves | Heloísa M. Barêa | Tarcísio M. Perfecto | Jefferson Bettini | F. Crasto de Lima | Rafael Furlan de Oliveira | A. Fazzio | Edson R. Leite | Murilo Santhiago
Source: Advanced Materials Technologies (article, 2025-09-09)
Field: Materials Science — Materials Chemistry

Room‐Temperature Tuning of Electrical Conductivity in Single MoS<sub>2</sub> Flakes via Nanoscale Amorphization by Focused Ion Beam Abstract High spatially resolved defect engineering via local amorphization enables controlled processing of materials with enhanced electrical properties and catalytic sites, offering prospects for electronics and hydrogen evolution applications. The intriguing electrical properties of amorphous Molybdenum Disulfide (MoS 2 ) open opportunities for electrical and electrochemical devices. However, controlling electrical features in miniaturized devices with minimal carbon contamination under mild conditions remains challenging. Here, the obtention of ultra‐large MoS 2 monolayers is reported, and fine‐tune defect insertion in a single flake using focused ion beam at room temperature. By controlling defect density on electrochemically thinned samples, electrical conductivity increases by one order of magnitude. The width of the conductive amorphous channels can be tuned in a dose‐dependent fashion down to ≈700 nm. Defect types, including amorphized areas, are identified by high‐resolution transmission electron microscopy. Finally, insights into the origin of the higher conductivity in amorphous MoS 2 are obtained using density functional theory and ab initio molecular dynamics simulations on structures with varying stoichiometry and vacancy types. These findings enable precise tuning of electrical properties under mild conditions using high‐aspect ratio pristine MoS 2 layers. Amorphous solid ; Electrical resistivity and conductivity ; Electrical conductor ; Nanoscopic scale ; Molybdenum disulfide ; Focused ion beam ; Amorphous carbon ; Molecular dynamics ; Conductivity ; Transmission electron microscopy 2D Materials and Applications ; MXene and MAX Phase Materials ; Electrocatalysts for Energy Conversion
Authors: Silva, Adervando | Aleinawi, Mohamad | Erdem, Emre | Kennedy, Brendan James | Galca, Aurelian Catalin | Dos Santos, Ieda Maria Garcia | Rostas, Arpad Mihai | Menezes de Oliveira, Andre Luiz
Source: Sabanci University (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

High-performance and ultrafast symmetric supercapacitors based on cu(II)-doped SrSnO3 perovskites Herein, Cu(II)-doped SrSnO3perovskites (SrSn1–xCuxO3, namely SSO:Cux) were prepared by a modified Pechini method and applied as supercapacitors (SCs) for the first time. The effect of dopant concentration (x = 1, 2.5, and 5 mol %) was investigated to fine-tune the structural and electronic properties to design potential candidates as SCs. The SSO:Cux samples were characterized by conventional XRD and synchrotron XRD (S-XRD) combined with Rietveld refinements and spectroscopic analyses, such as Raman, FTIR, UV–vis, EPR, and XANES/NEXAFS. The electrochemical performance of the SSO:Cux samples was investigated by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and galvanostatic cycling with potential limitation (GCPL). It was evidenced that incorporating 2.5 mol % Cu(II) into the SrSnO3perovskite lattice (SrSn0.975Cu0.025O3, SSO:Cu2.5) led to a significant change in structural disorder and electronic properties, which play an essential role in creating a mixture of point defects such as reduced Sn3+and Cu+cations, and oxygen vacancies (VO). The SC device constructed with the SSO:Cu2.5 material showed a specific capacitance of 613 F g–1at a scan rate of 1 mV s–1, with a remarkable specific energy density and specific energy power of 25.42 W h kg–1and 32678.57 W kg–1, respectively, which are higher than those observed for any other available perovskite-based SCs. This performance was primarily attributed to the formation of mixed Sn4+/Sn3+and Cu2+/Cu+cations, which alter the structural and electronic properties of SrSnO3. Our findings indicate that an improved capability to store high energy and power may be achieved by fine-tuning the Cu(II) dopant concentration in the lattice and controlling the formation of undesired phases. This offers experimental guidance to design other Cu-doped perovskites as alternative materials for energy storage applications. Dopant ; Dielectric spectroscopy ; Cyclic voltammetry ; Supercapacitor ; Rietveld refinement ; Electrochemistry ; Analytical Chemistry (journal) ; Capacitance Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advancements in Solid Oxide Fuel Cells
Authors: Ali Bayır | Serkan Ünal | Bekir Dizman
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Organic Chemistry

Imidazole- and Alkyl Urea-Functional Polymers as Thermal Latent Curing Agents for One-Component Epoxy Resins Alkyl ; Diglycidyl ether ; Epoxy ; Curing (chemistry) ; Polymer ; Thermal stability ; Copolymer ; Imidazole Photopolymerization techniques and applications ; Epoxy Resin Curing Processes ; Polymer composites and self-healing
Authors: M Rodriguez | Víctor Sánchez-Tembleque Verbo | L. M. Fraile | Carolina Fonseca-Vargas | Sara Gaitán Domínguez | Hye Jin Kim | V.M. Nouvilas | Marcos Martínez-Roig | E. Nácher | J. M. Udı́as | Phan Quoc Vuong
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Time Response of an Undoped Lacl3 Crystal Materials science ; Crystal (programming language) ; Environmental science ; Computer science ; Programming language Nonlinear Optical Materials Research ; Molecular spectroscopy and chirality ; Optical and Acousto-Optic Technologies
Authors: Akari Sugano (21614980) | Natsuki Inaba (21614983) | Keitaro Matsuoka (9917431) | Kazuki Sada (1588471)
Source: Figshare (article, 2025-06-27)
Field: Chemistry — Organic Chemistry

<i>N</i>‑Methylated Nylons as a NovelLibrary of Degradable Hydrophilic Homopolymers Nylon-<i>p,q</i>, the first synthetic fiber, is practically insoluble in water because the secondary amide group in the backbone forms a hydrogen bond network. Herein, we revisit <i>N-</i>methylated nylon-<i>p,q</i> as a novel class of degradable hydrophilic homopolymers. Although <i>N-</i>methylated nylons have been overlooked for over 80 years due to their unsuitability for fibers, we modernized them as hydrophilic polymers through simple <i>N-</i>methylation of nylons. We constructed a library of 24 types of <i>N-</i>methylated nylon-<i>p,q</i>, in which the tertiary amide group acts as a hydrophilic group, enabling fine-tuning of water solubility from soluble to insoluble by varying the carbon number (<i>p,q</i>). <i>N</i>-Methylated nylon-<i>p,q</i> with an optimal hydrophilic/hydrophobic balance exhibited lower critical solution temperature (LCST)-type phase separations with the formation of coacervate droplets. Furthermore, <i>N-</i>methylated nylons showed on-demand degradability under acidic conditions through the hydrolysis of amide groups. This research expands the potential of nylon as a hydrophilic polymer material satisfying modern societal demands. Amide ; Hydrolysis ; Polymer ; Solubility ; Coacervate ; Hydrogen bond ; Aqueous solution ; Cleave ; Phase (matter) Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; Antimicrobial agents and applications
Authors: Nilave Chakraborty (20110781) | Tu Anh Ngo (21843179) | Alexis Dominguez Montero (14769456) | Thilanka Liyanage (21843182) | Gregory T. McCandless (1406494) | Julia Y. Chan (1406500) | Tho D. Nguyen (10509670) | Luisa Whittaker-Brooks (1332174)
Source: Figshare (article, 2025-07-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Decoding ChiralityTransfer Strengths and Structure–PropertyRelationships in Bismuth-Containing Chiral Hybrid Organic–InorganicSemiconductors Chiral hybrid organic–inorganic semiconductors (CHOIS), which integrate chiral organic cations by hydrogen-bonding interactions with anionic metal halide subunits, have recently emerged as cutting-edge materials with the potential to revolutionize energy-efficient information processing, particularly in the realms of spintronics. By harnessing the inherent chirality of organic cations, CHOIS can effectively manipulate spin dynamics, a crucial factor for enhancing the device performance in next-generation electronics. However, the challenge lies in the limited understanding of structure–property relationships, which hinders the ability to control and fine-tune the chirality within these materials. To address this gap, we developed a systematic approach that provides rational chemical control over the structural characteristics of bismuth (Bi)-containing CHOIS by incorporating chiral organic cations with adjustable hydrogen-bonding interactions. Our work, which combines in-depth crystallographic analysis with advanced spectroscopic techniques, uncovers a clear correlation between specific local structural features and enhanced chiroptical responses, as well as spin-related phenomena, such as the Rashba–Dresselhaus effects. Our findings not only pave the way for the design of advanced chiral materials with precisely tailored chiroptical and spin-related properties, but also open new frontiers for their application in optoelectronic and spintronic devices, offering unprecedented potential for future technologies. Chirality (physics) ; Spintronics ; Rational design ; Bismuth ; Semiconductor ; Spin (aerodynamics) ; Planar chirality Magnetism in coordination complexes ; Synthesis and Properties of Aromatic Compounds ; 2D Materials and Applications