jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bohayra Mortazavi | Masoud Shahrokhi | Fazel Shojaei | Xiaoying Zhuang
Source: Materials (article, 2026-02-27)
Field: Materials Science — Materials Chemistry

First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene: A Stable Semiconducting Monolayer for UV Photodetection and Optoelectronic Applications While diverse previously fabricated pristine and hydrogenated borophene lattices have been characterized predominantly by their metallic nature, a recent experimental breakthrough has introduced α'-B<sub>8</sub>H<sub>4</sub>, a semiconducting hydrogenated borophene phase, opening new avenues for boron-based nanoelectronics. Spurred by this breakthrough, herein we utilize a comprehensive first-principles framework to investigate the critical properties of α'-B<sub>8</sub>H<sub>4</sub> monolayer. Stability analyses confirm the considerable dynamical and thermal robustness of the α'-B<sub>8</sub>H<sub>4</sub> monolayer. Calculations using hybrid functionals show that suspended single-layer α'-B<sub>8</sub>H<sub>4</sub> exhibits an indirect semiconducting behavior, with band gaps of 2.06 eV and 2.45 eV predicted by HSE06 and PBE0, respectively. Optical response calculations reveal strong in-plane absorbance in the UV region, with the first notable peak at ~3.65 eV and the main peak occurring between 4.20 and 4.45 eV, both of which are clearly within the ultraviolet range. Mechanical analysis reveals that α'-B<sub>8</sub>H<sub>4</sub> exhibits decent in-plane strength (>10 N/m), while phononic transport calculations yield a moderately low room-temperature lattice thermal conductivity of ~20 W/m·K, both displaying slight anisotropic behavior. These results provide a comprehensive first-principles characterization of the α'-B<sub>8</sub>H<sub>4</sub> monolayer, highlighting the rare emergence of semiconducting behavior in borophene derivatives and underscoring its potential for UV optoelectronics and nanoscale device applications. Borophene ; Photodetection ; Nanoscopic scale ; Monolayer ; Ultraviolet ; Thermal stability ; Band gap ; Characterization (materials science) ; Thermal Boron and Carbon Nanomaterials Research ; Thermal properties of materials ; Hydrogen Storage and Materials
Authors: Raphaël Robidas | Claude Y. Legault
Source: Digital Discovery (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Distilling system complexity to enable unbiased and predictive computational reaction investigations Automated and predictive computational investigations are possible with systems up to 42 reactive atoms through novel strategies of pruning reaction possibilities. A priori and a posteriori ; Computational complexity theory ; Simple (philosophy) ; Computational model Machine Learning in Materials Science ; Cyclization and Aryne Chemistry ; Catalysis and Oxidation Reactions
Authors: Shubhadeep Nag | Nazrul Islam | Titilayo D. Oluwole | Jimmy Lawrence | Yaxin An
Source: ChemRxiv (article, 2026-02-16)
Field: Materials Science — Materials Chemistry

Topological effects of bottlebrush copolymers on their assembly at the water/air interface Amphiphilic bottlebrush copolymers offer exceptional tunability through their grafted side-chain architectures, yet the molecular principles linking topology to interfacial assembly remain incompletely understood. Here, we use coarse-grained molecular dynamics simulations to investigate the influence of three topological design parameters: block length (l), side-chain dispersity (Ð), and grafting density (f) on the assembly of PEG-PS (PEG: poly(ethylene glycol), PS: polystyrene) bottlebrush copolymers at the water/air interface. The assembled structures are characterized by three methods: the surface covered area, the average radius of gyration of PEG-PS chains, and the hydration of PEG. By varying each parameter while keeping overall hydrophilic and hydrophobic content fixed, we identify the distinct physical mechanisms by which topology dictates molecular organization at the interface. Increasing block length enhances PEG-PS segregation, producing a few-percent reduction in chain dimensions and a 1 tens-of-percent decrease in surface covered area, making block length the strongest determinant of packing. In contrast, the dispersity and grafting density of PEG and PS induces only minor changes (∼ 5 − 10%) in the surface covered area at the studied range. The hydration of hydrophilic chains varies differently with the three topological design parameters. The grafting density significantly impacts the hydration of PEG side chains, while the block length and the dispersity play a minor role in the local water structures. The simulations provide insights into the experimentally observed differences in the surface packing and interfacial tensions of bottlebrush copolymers. This work establishes a topology-assembly relationship and provides molecular-level design principles for bottlebrush copolymers. Dispersity ; Radius of gyration ; Copolymer ; Topology (electrical circuits) ; Molecular dynamics ; Amphiphile ; RADIUS ; Grafting ; Surface (topology) Block Copolymer Self-Assembly ; Pickering emulsions and particle stabilization ; Advanced Polymer Synthesis and Characterization
Authors: Shuqing Sun | Jianyu Gong | Rui Yuan | Li Gao | Bingxin Liu | Shiai XU
Source: Journal of Applied Polymer Science (article, 2026-01-29)
Field: Materials Science — Polymers and Plastics

Enhancing the Cold Resistance of Phthalate Plasticizers Through Synergistic Blending ABSTRACT Phthalate plasticizers are the most commonly used plasticizers for soft PVC, but their composite materials are highly prone to cracking in low‐temperature environments, leading to significant economic losses. Enhancing the cold resistance of plasticizers may be key to solving this issue. Therefore, this study employs dioctyl phthalate (DOP) as the primary plasticizer and synergistically blends it with the synthesized cold‐resistant plasticizers dioctyl adipate (DOA) and dioctyl sebacate (DOS). Experimental results demonstrate that the addition of DOA and DOS significantly improves the low‐temperature toughness of PVC/DOP composite films. For instance, at −20°C, the elongation at break of PVC/DOP/DOA and PVC/DOP/DOS increased by 48% and 42%, respectively, compared to PVC/DOP. Similarly, the glass transition temperatures of the compounding film are also higher than those of PVC/DOP. Migration resistance tests indicate that blending DOP with DOA or DOS can slow the migration rate of both DOS and DOA within the resin. Additionally, low‐temperature in situ Raman spectroscopy is employed to investigate structural changes in DOP/PVC films under extreme cold conditions. DOP gradually precipitates from the matrix phase and forms crystalline structures on the film surface under low temperatures. This leads to PVC plasticization failure, resulting in brittle fracture. Plasticizer ; Phthalate ; Adipate ; Composite number ; Glass transition ; Brittleness ; Elongation ; Toughness Polymer Science and PVC ; Polymer crystallization and properties ; Effects and risks of endocrine disrupting chemicals
Authors: Yuxin Wang | Shan Jiang | Jiayin Wang | Wei Lü | Guolin Shao | Hemin Cui | Na Liu
Source: Journal of Applied Polymer Science (article, 2026-01-06)
Field: Materials Science — Biomaterials

Citric Acid‐Mediated Pretreatment of Seaweed Residue: Towards High‐Performance Carboxylated Nanocellulose for Polyvinyl Alcohol Film Reinforcement ABSTRACT Carboxylic nanocellulose (Car‐SRNC) was successfully isolated from seaweed residue (SR) via aqueous citric acid (CA) pretreatment followed by ultrasonic disintegration, with the objective of enhancing the mechanical performance of polyvinyl alcohol (PVA) composite films. Statistical analysis revealed a strong positive linear correlation between the carboxyl content of Car‐SRNC and both its yield and the mechanical strength of Car‐SRNC/PVA films (Pearson's r ≈ 0.97, R 2 ≈ 0.95), whereas no significant correlation was observed with CNC content. Based upon preliminary single‐factor experiments, a systematic optimization of process parameters was performed using a three‐level five‐factor central composite design integrated with response surface methodology to evaluate the interactive effects of five critical variables: catalyst/SR ratio (0.5–1.5 g/100 g), CA concentration (75%–85%), pretreatment temperature (110°C–130°C), pretreatment time (4–8 h), and liquid–solid ratio (25–35 g/g). The developed models demonstrated high predictive accuracy, as indicated by a coefficient of determination of 0.9517, confirming their reliability for process prediction and optimization. Under the optimized conditions—catalyst/SR ratio of 0.98 g/100 g, CA concentration of 82.8%, pretreatment temperature of 122.5°C, pretreatment time of 7.5 h, and liquid‐to‐solid ratio of 30.8 g/g—the maximum carboxyl content of Car‐SRNC reached 7.20 mmol/g, with a corresponding yield of 64.3%. When incorporated as a reinforcing agent, Car‐SRNC with high carboxyl content significantly enhanced the tensile strength, tensile strain, Young's modulus, and toughness of the composite film by 53.82%, 13.53%, 173%, and 180%, respectively, compared to neat PVA films. This study presents a scalable and sustainable approach for the valorization of SR, a major byproduct of the alginate extraction industry. Nanocellulose ; Ultimate tensile strength ; Citric acid ; Polyvinyl alcohol ; Composite number ; Central composite design ; Response surface methodology ; Yield (engineering) ; Aqueous solution Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites
Authors: Barnabas A. Franklin | Niall W. B. Donaldson | James D. Firth | Christopher S. Horbaczewskyj | Aaron Aspell | Theo F. N. Tanner | Adrian C. Whitwood | Julie Wilson | Jessica Hargreaves | Ian J. S. Fairlamb
Source: Organic Process Research & Development (article, 2026-03-06)
Field: Chemistry — Organic Chemistry

Extracting Mechanistic Information from an Open Data Set for a Pharma-Relevant Suzuki–Miyaura Cross-Coupling Reaction Open reaction data sets, particularly those gathered through high-throughput experimental (HTE) reaction screening campaigns, hold considerable value in downstream data analysis and reaction understanding. Data can be used to reveal important trends. Such open reaction data are increasingly being reported and deposited to appropriate databases, particularly for the most popular chemical reactions, e.g., Suzuki-Miyaura cross-coupling (SMCC) of organohalides and organoboron compounds, catalyzed by Pd and mediated by a suitable base. While there is considerable complexity associated with SMCC reactions, as informed by many independent mechanistic studies over the years, one can bring out essential trends through detailed data analysis. In this study, we have taken an open reaction data set reported by Pfizer and evaluated the properties of closely related substrates and the effect of the reaction solvent, base, and ligands. Through a detailed analysis of the reaction outcomes, we have focused on the occurrence of a common side-product in SMCCs, resulting from protodeborylation of the organoboron coupling component. There is considerable benefit in exploring the main cross-coupled product yield compared with the amount of protoborylated compound formed. In our analysis, we have delineated several key and interesting trends, which reveal value in evaluating side-product(s)/main product yields. A Shiny app has been developed for the rapid evaluation of the SMCC reaction data set. Yield (engineering) ; Set (abstract data type) ; Data set ; Experimental data ; Product (mathematics) ; Key (lock) ; Coupling reaction Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry ; Catalytic C–H Functionalization Methods
Authors: Yuxin Lin
Source: Theoretical and Natural Science (article, 2026-01-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Advances in Surface-Enhanced Raman Scattering for Lung Cancer Diagnosis and Treatment: Substrate Design and Detection Strategy Innovations Recently, surface-enhanced Raman scattering (SERS) has proven to be an effective method for lung cancer diagnosis and therapeutic applications. It exhibits ultra-high sensitivity and superior molecular fingerprint recognition capability. It also shows powerful adaptability to complex biological samples. The present review highlights the latest progress in SERS-enhanced substrates and novel detection approaches. It lays particular emphasis on their utility in lung cancer early detection and treatment monitoring too. We also discuss future trends of research towards clinical translation of SERS-based lung cancer care. Lung cancer ; Raman scattering ; Cancer ; Cancer detection ; Cancer treatment ; Cancer Medicine ; Clinical diagnosis Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Nanoplatforms for cancer theranostics
Authors: Haien Yang | Xuan Xie | Miao Dou | Ajing Wei | Ming Lei | Chao Ma
Source: Applied Sciences (article, 2026-01-24)
Field: Materials Science — Biomaterials

Experimental and Molecular Dynamics Simulation Study on Influencing Factors of Barium Sulfate Scaling in Low-Permeability Sandstone Reservoirs This study aims to investigate the influencing factors and mechanisms of barium sulfate (BaSO4) scaling under low-permeability reservoir conditions, providing a scientific basis for water quality selection during water injection. The effects of key scaling ions and flow conditions on scaling behavior were examined through integrated experimental core flooding tests and molecular dynamics (MD) simulations. Experiments were conducted using synthetic cores simulating the ultra-low permeability Chang-8 Reservoir of the Jiyuan Oilfield, analyzing the impact of ion concentrations (Ba2+, SO42−, Na+, Ca2+, HCO3−), flow velocity, and injection pressure. MD simulations were performed based on an interfacial SiO2(010)–BaSO4 solution model constructed in Materials Studio to elucidate the micro-mechanisms. Results indicate that increasing concentrations of Ba2+ and SO42− significantly promote scaling. High Ca2+ concentration (&gt;8000 mg/L) inhibits BaSO4 deposition via competitive adsorption. High Na+ concentration (&gt;70,000 mg/L) reduces Ba2+ activity due to ionic strength effects. When HCO3− concentration exceeds 600 mg/L, CaCO3 coprecipitation occurs, reducing effective SO42− concentration and thus inhibiting BaSO4 scaling. Increased flow velocity enhances scaling, whereas elevated injection pressure suppresses deposition. MD simulations reveal that increased ion concentrations decrease the mean square displacement (MSD) of Ba2+ and SO42−, weakening diffusion and enhancing scaling tendency. Elevated temperature promotes ion diffusion and inhibits scaling, while pressure shows negligible effect on ion diffusion at the molecular scale. This study provides theoretical insights for scaling prevention in low-permeability sandstone reservoirs. Scaling ; Molecular dynamics ; Ion ; Diffusion ; Permeability (electromagnetism) ; Barium ; Coprecipitation Calcium Carbonate Crystallization and Inhibition ; Hydraulic Fracturing and Reservoir Analysis ; Enhanced Oil Recovery Techniques
Authors: Bhimraj Gawade | Kishore Nabajirao Koinkar
Source: Journal of Research in Chemistry (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Developing asymmetric variants for enantioselective oxidations: A review Asymmetric oxidation reactions are pivotal in modern organic chemistry, facilitating the synthesis of enantiomerically enriched molecules with significant synthetic and industrial relevance. This review encapsulates advancements in asymmetric oxidation methodologies, emphasizing catalytic systems, ligand design strategies, notable breakthroughs recently, and mechanistic insights. The focus is on metal-catalyzed, organocatalytic, and emerging electrochemical techniques, illustrated through examples such as allylic oxidations, sulfoxidations, epoxidations, and innovative C-H oxidation strategies. It also addresses the challenges and future prospects aimed at enhancing stereoselectivity and substrate versatility in asymmetric oxidations. The significance of enantioselective oxidation reactions is underscored as they are essential for introducing oxygen-containing functional groups in organic molecules. The review discusses effective strategies for achieving enantioselectivity through various methods, including metal-catalyzed, organocatalytic, and biocatalytic approaches that provide high enantiocontrol. Transformations highlighted include asymmetric epoxidation, dihydroxylation, Baeyer-Villiger oxidation, sulfoxidation, and allylic oxidation, focusing on catalyst design, reaction mechanisms, and practical synthetic applications. Additionally, emerging trends in photoredox catalysis, enzymatic oxidation, and electrochemical methods reflect the dynamic progress in asymmetric oxidation, showcasing its crucial role in the stereoselective synthesis of complex molecules. Enantioselective synthesis ; Allylic rearrangement ; Stereoselectivity ; Organic synthesis ; Kinetic resolution ; Ligand (biochemistry) ; Catalysis ; Substrate (aquarium) Metal-Catalyzed Oxygenation Mechanisms ; Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods
Authors: Anton A. Nechaev | Samat Tussupbayev | Anton Bannykh | Matias Lönnblad | Andrey Belyaev | Petri M. Pihko | Vsevolod A. Peshkov
Source: ChemRxiv (article, 2026-02-19)
Field: Chemistry — Organic Chemistry

Indole as a Directing Group for Nonaromatic C-H Activation in Palladium-Catalyzed Cross-Dehydrogenative Coupling with β-Ketoesters The selective activation of aliphatic C-H bonds remains a fundamental challenge in synthetic chemistry. Here we disclose a palladium-catalyzed cross-dehydrogenative coupling (CDC) that joins the α-carbon of β-ketoesters with the C3-benzylic position of indoles, forging C(sp3)-C(sp3) bonds under mild oxidative conditions. This transformation uncovers an unprecedented directing effect of indolic π-system, which engages in coordination with palladium to guide site-selective C(sp3)-H activation via an agostic interaction. The developed protocol exhibits high tunability, a broad substrate scope, and high yields under mild conditions, underscoring its potential for late-stage functionalization in pharmaceutical and materials science applications. The transformation integrates well into one-pot and multicomponent processes as well as enables stereoselective functionalization of the steroid core. Mechanistic investigations, supported by kinetic analysis and DFT calculations, indicate that the transformation proceeds with the involvement of Pd(IV) intermediates, with product decomplexation identified as the rate-determining step. Indole test ; Stereoselectivity ; Substrate (aquarium) ; Surface modification ; Palladium ; Agostic interaction ; Regioselectivity ; Coupling (piping) ; Oxidative coupling of methane ; Group (periodic table) Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Synthesis and Catalytic Reactions
Authors: Mikkel Juelsholt
Source: ChemRxiv (article, 2026-01-23)
Field: Materials Science — Materials Chemistry

Continued Challenges in High-Throughput Materials Predictions: MatterGen predicts compounds from the training dataset. High-throughput computational tools and generative AI models aim to revolutionise materials discovery by enabling the rapid prediction of novel inorganic compounds. However, these tools face persistent challenges with modelling compounds where multiple elements occupy the same crystallographic site, often leading to misclassification of known disordered phases as new ordered compounds. Recently, Microsoft revealed MatterGen as a tool for predicting new materials. As a proof of concept, MatterGen was used to predict the novel compound TaCr2O6, which was subsequently synthesised in a disordered form as Ta1/3Cr2/3O2. However, detailed crystallographic analysis, presented in this paper, reveals that this is not a novel compound but is identical to the already known compound Ta1/2Cr1/2O2 reported in 1972 and actually included in MatterGen’s training dataset. These findings underscore the necessity of rigorous human verification in AI-assisted materials research, limiting their use for rapid and large-scale prediction of new materials. While generative models hold great promise, their effectiveness is currently limited by unresolved issues with disorder prediction and dataset validation. Improved integration with crystallographic expertise is essential to realise their full potential. Limiting ; Generative grammar ; Training set ; Face (sociological concept) ; Training (meteorology) Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Inorganic Chemistry and Materials
Authors: Yu-Yao Liu | Liang Gao | Jun-Ying Jiang | Yiming Zhou | Jan Luebben | Di Zhao | Xiaoling Lu | Maximilian J. Müller | Ulrich Boettger | Jiangjing Wang | Hai-Bin Yu | Shuai Wei
Source: ArXiv.org (article, 2026-03-02)
Field: Materials Science — Materials Chemistry

Percolation-driven $β$ -relaxation enables resonant acceleration of crystallization in amorphous phase-change materials Amorphous phase-change materials enable fast and reversible switching in optical and electronic devices, yet crystallization kinetics are still controlled primarily through empirical thermal protocols. Here we identify a microscopic picture governing crystallization in the prototypical phase-change material Ge2Sb2Te5, in which crystallization pathways are organized by the percolation of mobile atomic networks associated with $β$-relaxation. We show that this percolation transition distinguishes the dominance of diffusion-driven and diffusionless nucleation and growth during crystallization processes. We further demonstrate that frequency-selected ultrasonic excitation, applied in conjunction with heating, accelerates crystallization by enhancing percolation-mediated atomic dynamics. This acceleration is maximized near the $β$-relaxation frequency, consistent with resonant excitation of mobile atoms. Our results establish a direct link between glassy relaxation, atomic-scale percolation, and crystallization, and introduce a new route to modulating phase-change kinetics through targeted excitation of fundamental glassy dynamics. Crystallization ; Nucleation ; Amorphous solid ; Excitation ; Amorphous metal ; Acceleration Phase-change materials and chalcogenides ; Chemical and Physical Properties of Materials ; Material Dynamics and Properties