jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Emil Annevelink | Varun Shankar
Source: ArXiv.org (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

Triplet Envelope Functions for increasing machine learning interatomic potential efficiency and stability Central to interatomic potential efficiency is the radial envelope function that enables linear scaling with computational cost by defining a local neighborhood of atoms. This has enabled MLIPs to revolutionize materials science over the past decade by providing DFT accuracy with linear scaling computational cost in molecular dynamics workflows. However, MLIPs still have a relatively high computational cost compared to empirical interatomic potentials, preventing them from transforming molecular dynamics workflows. A central issue is that MLIPs use relatively large cutoff radii, converging to 6A over the last few years. The large cutoffs prioritize accuracy of any material over efficiency in any particular region of phase space, capturing dispersion effects and low density materials at the expense of increased computational cost in higher density materials. Past work has aimed to address this with KNN graph sparsification, which, while significantly reducing cost, has the drawback of breaking energy conservation. In this work, we propose higher-order envelope functions that prune local atomic neighborhoods through physically inspired geometric functions to provide the memory and efficiency benefits of KNN graph sparsification while eliminating non-conservative energy dynamics. Through numerical experiments on solids and liquids with 5-8A cutoffs, we show that triplet envelope functions complement radial envelope functions by doubling training and inference speed, tripling memory efficiency, and increasing simulation stability while not impacting accuracy or data efficiency for the most common 6A cutoff. Moreover, experiments with 8A radial cutoffs show triplet envelope functions create a pathway to larger cutoff radii for efficiently and accurately modeling open structures with large interatomic distances, showing a promising new direction for engineering MLIP efficiency. Envelope (radar) ; Scaling ; Interatomic potential ; Cutoff ; Stability (learning theory) ; Molecular dynamics ; Inference ; Function (biology) ; Potential energy Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Advanced Chemical Physics Studies
Authors: Sylvia Koerfer | Bianca Dißmann | Norman Schier | Han-Ill Yoo | Manfred Martin | Roger A. De Souza
Source: ArXiv.org (article, 2026-01-14)
Field: Materials Science — Materials Chemistry

The Diffusion Kinetics of Ba Cations in Perovskite BaTiO$_3$: A Combined Tracer Diffusion and Metadynamics Study Tracer diffusion experiments and metadynamics (MtD) simulations were used to study the diffusion of Ba cations in the cubic phase of the perovskite oxide BaTiO$_3$. $^{130}$BaTiO$_3$ thin films were used as diffusion sources to introduce barium tracer diffusion profiles into single-crystal samples at temperatures $1348 \leq T/\mathrm{K} \leq 1498$. The $^{130}$Ba profiles were determined by time-of-flight secondary ion mass spectrometry, and then analysed to yield Ba tracer diffusion coefficients ($D_\mathrm{Ba}^\ast$). MtD simulations were performed in order to obtain barium-vacancy diffusion coefficients ($D_\mathrm{v_{Ba}}$) for selected vacancy mechanisms as a function of temperature. $D_\mathrm{v_{Ba}}$ is predicted to be increased significantly by an adjacent oxygen vacancy, and even more, by an adjacent titanium vacancy. From the combined consideration of $D_\mathrm{Ba}^\ast$ and $D_\mathrm{v_{Ba}}$, we conclude that Ba diffusion in these samples occurred most probably by the migration of defect associates, and not by the migration of isolated barium vacancies. More generally, our results draw attention to the dangers of relying solely on activation enthalpies to interpret diffusion data. Diffusion ; TRACER ; Perovskite (structure) ; Barium ; Phase (matter) ; Self-diffusion ; Analytical Chemistry (journal) ; Effective diffusion coefficient Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Chemical and Physical Properties of Materials
Authors: Mohamed Gaber | El-Refaie Kenawy | Hamed A. Abosharaf | Horrya T Seleem | Abdalla M. Khedr
Source: Chemistry & Biodiversity (article, 2026-01-01)
Field: Materials Science — Biomaterials

Electrospun Polyvinyl Alcohol/Polyethylene Oxide Loaded With Cisplatin as a Potential Candidate for Anticancer and Antibacterial Drugs One of the most crucial approaches to treating some aggressive diseases, like cancer, is to either discover new medications or to refine and adapt those that already exist. Among these approaches is the drug delivery system, which could help reduce drug doses and side effects. In the existing endeavor, cisplatin (CIS) was loaded on polyvinyl alcohol/polyethylene oxide nanofiber (PVA-PEO-CIS) by the electrospinning method. The fabricated nanofiber was characterized, and its anticancer impact against cervical cancer cells (HeLa) was measured. Also, its antibacterial effect was studied. The obtained findings indicated that (PVA-PEO-CIS) nanofiber inhibits HeLa growth with a half-maximal inhibitory concentration (IC<sub>50</sub>) of 19.82 µg/mL compared to free CIS (IC<sub>50</sub> = 26.31 µg/mL). Importantly, the nanofiber was less toxic to normal WI-38 cells compared to free CIS. The improvement of the anticancer action of CIS was consistent with CIS release studies that indicated about 50% of CIS was released from nanofibers within 8 h. Further, PVA-PEO-CIS nanofiber showed potent bactericidal impact against different bacterial strains, including Escherichia coli, Klebsiella pneumoniae, and Staphylococcus aureus. For several biological applications, including tumor therapy and antibacterial research, PVA-PEO-CIS may be a potential medication candidate. Nanofiber ; HeLa ; Cisplatin ; Electrospinning ; Antibacterial activity ; Drug ; Escherichia coli ; Cytotoxicity ; Staphylococcus aureus Electrospun Nanofibers in Biomedical Applications ; Curcumin's Biomedical Applications ; Cancer Research and Treatment
Authors: Sooho Ko | Yong‐Beom Lim
Source: Chemistry - An Asian Journal (article, 2026-01-01)
Field: Materials Science — Biomaterials

Differential Self‐Assembly Behaviors and Proteolytic Stability of Bicyclic Peptides Compared to Monocyclic Peptides Self-assembling cyclic peptides exhibit several advantages over their linear counterparts; however, the structural simplicity of monocyclic peptides (MCPs) limits their further development into assemblies with more elaborate and complex functions. Here, we demonstrate that bicyclic peptides (BCPs) offer significant potential for constructing peptide assemblies with enhanced controllability and proteolytic stability. Two types of amphiphilic BCPs were designed: one featuring a horizontal division of a monocycle into separate polar and nonpolar cycles (an 8-shaped bicycle), and the other involving a vertical division into two independent amphiphilic cycles (a ∞-shaped bicycle). This orientational orthogonality in bicyclization critically affects the molecular conformation and rigidity of BCPs, which in turn influence nanostructural features of the resulting assemblies, such as surface charge density. Notably, the BCPs exhibited nearly 100% proteolytic stability, despite being composed entirely of natural L-amino acids. In contrast, the corresponding MCP showed only 3% stability under the same experimental conditions. The enhanced functionality of BCPs, combined with the redox-responsive nature of our design, enables the construction of protease-resistant peptide nanoassemblies with high structural complexity and functions. Peptide ; Bicyclic molecule ; Amphiphile ; Cleavage (geology) ; Proteolysis ; Orthogonality ; Homogeneous Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Diatoms and Algae Research
Authors: Yi Yan Yang | Ye Lü | Lei Chen | Yichen Jing | Kan Zhang
Source: Angewandte Chemie International Edition (article, 2026-02-11)
Field: Materials Science — Polymers and Plastics

Recyclable, Highly Thermally Stable and Intrinsically Flame Retardant Bio‐Based Polybenzoxazine Vitrimers Enabled by Dual Dynamic Covalent Bonds Vitrimers represent an emerging class of polymeric materials that combine mechanical robustness and dimensional stability while still maintaining reprocessability and degradability. Despite considerable advances in studies of vitrimers, there remains a pressing demand for developing robust dynamic covalent chemistries that enable the vitrimers with high thermal stability and intrinsic flame retardancy. In this work, we design a dual dynamic covalent network in benzoxazines using bio-based precursors derived from vanillin and sustainable diamines, in which imine bonds and silyl ether bonds are strategically incorporated to break through the trade-off between degradability and high performance. Notably, the newly obtained polybenzoxazine vitrimers exhibit outstanding thermal stability (with a 10% weight loss temperature of 361.7°C and char yield of 61.4%), exceptional flame retardancy (V-0 ranking), and undergo complete degradation within 6 h under alkaline conditions. This study broadens the range of sustainable vitrimers and establishes a new design paradigm for reconciling the traditionally competing properties of recyclability, thermal robustness, and fire safety in thermosetting materials. Thermal stability ; Covalent bond ; Thermosetting polymer ; Polymer ; Fire retardant ; Imine ; Char ; Yield (engineering) Polymer composites and self-healing ; Epoxy Resin Curing Processes ; Synthesis and properties of polymers
Authors: Ying Liu | Ping Yu | Junjian Li | Yang Liu | Ming Ma | Sihua Qian | Yuhui Wang | Yunwei Wei
Source: Biosensors (article, 2026-02-26)
Field: Materials Science — Materials Chemistry

Recent Progress on Carbon-Dots-Based Probes for Microbial Labeling and Versatile Analysis Applications Microbial imbalance and the spread of pathogenic microorganisms pose severe threats to human health and ecological security. Traditional microbial detection methods suffer from several drawbacks such as long detection time, low sensitivity, and insufficient specificity. As an emerging fluorescent probe, carbon dots (CDs) offer an innovative direction for microbial labeling and detection due to their ultra-small particle size, unique optical properties, excellent biocompatibility, and facile surface modifiability. Herein, this article reviews the research progress of CDs on microbial labeling and detection. The content covers a brief introduction of CDs and explores the main recognition strategies including non-covalent interactions and biomolecule-mediated targeted binding. It also elaborates on the application status of multi-modal sensing technologies for microbial detection, such as CDs-based fluorescent sensing, electrochemical sensing, and surface-enhanced Raman scattering (SERS) sensing. Additionally, the challenges faced in current research, such as achieving simultaneous detection of multiple pathogens and in vivo dynamic tracking, are analyzed, and the development prospects of CDs in fields like clinical diagnosis and public health monitoring are prospected. This review aims to provide comprehensive references for further research and application of CDs in the field of microbial detection. Human health ; Raman scattering ; Emerging technologies ; Field (mathematics) ; Fluorescence Carbon and Quantum Dots Applications ; Biosensors and Analytical Detection ; Advanced Nanomaterials in Catalysis
Authors: Ioanna Papageorgiou | Georgios N. Mathioudakis | Francesca Adami | Grace G. Morgan | Maria Drosinou | Zoi Piperigkou | George A. Voyiatzis | Zoi G. Lada
Source: Polymers (article, 2026-02-12)
Field: Materials Science — Biomaterials

Synergistic Integration of Spin Crossover and Zinc Oxide in Transparent Films for Active Intelligent Packaging The development of multifunctional smart packaging materials capable of simultaneously monitoring temperature and suppressing microbial contamination is critical for next-generation food and pharmaceutical safety systems. In this study, we report the design and characterization of a polymeric film integrating a spin crossover (SCO)-based thermochromic sensor with zinc oxide (ZnO) nanoparticles serving as an antimicrobial agent. Beyond the individual functionalities, we demonstrate a synergistic effect between SCO and ZnO components. Notably, the SCO transition of the pristine SCO complex is broadened, and the hysteresis width of the transition is decreased (i.e., from 6 K to 1.5 K, 2 K, and 1.5 K for ZnO loading of 0.5%, 1%, and 2%, respectively), in the polysulfone-SCO-ZnO composites. Migration studies reveal that the co-existence of SCO and ZnO does not disrupt the low release profile of active agents, which remains low across ZnO loadings. The polymeric film exhibited dose-dependent antiproliferative activity against MCF-7 breast cancer cells, with a significant reduction in cell viability observed only at the highest tested concentration, indicating cytotoxic potential. This multifunctional platform represents a promising advancement in smart packaging design, enabling real-time thermal indication combined with the integration of ZnO as a literature-established antimicrobial component, within a non-toxic, and visually transparent system. Collectively, the material's properties offer promising scalability for both food and pharmaceutical packaging applications where visual clarity, antimicrobial integrity, and temperature monitoring are imperative. Active packaging ; Food packaging ; Thermochromism ; Zinc ; Spin crossover ; Nanoparticle ; Antimicrobial Nanocomposite Films for Food Packaging ; Lanthanide and Transition Metal Complexes ; Nanoparticle-Based Drug Delivery
Authors: Arun Patel | Harshit | Eldhose Iype | Indresh Kumar
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Recent developments in the organocatalytic asymmetric cycloaddition/annulation reactions involving indolylmethanols Enantioenriched indole frameworks constitute the structural core of a wide array of biologically active natural products and therapeutic agents; as such, their synthesis has emerged as a central and enduring objective in organic synthesis. In this regard, suitably substituted indolylmethanols have emerged as versatile precursors to a series of catalytic asymmetric transformations to construct complex indole-based architectures. This article provides a concise overview of the fundamental chemistry of <i>n</i>-indolylmethanols, with a specific emphasis on their role as key substrates in enantioselective cycloadditions catalyzed by chiral phosphoric acids. Enantioselective synthesis ; Catalysis ; Organocatalysis ; Indole test ; Core (optical fiber) Synthesis of Indole Derivatives ; Asymmetric Synthesis and Catalysis ; Axial and Atropisomeric Chirality Synthesis
Authors: Souraya Goumri-Said | Mohammed Benali Kanoun
Source: Nanoscale Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Quantum engineering of GaAs nanoribbons for advanced thermoelectric energy conversion Gallium arsenide (GaAs) nanoribbons are promising candidates for advanced thermoelectric applications due to their unique quantum confinement effects, low-dimensional electronic properties, and tunable vibrational characteristics. In this study, we employed a robust computational approach combining the Non-Equilibrium Green's Function (NEGF) formalism with density functional-based tight binding (DFTB) to investigate the electronic, phononic, and thermoelectric transport properties of GaAs nanoribbons. A distinct ≈40 meV acoustic-optical phonon gap is identified, which suppresses acoustic-optical scattering but is counterbalanced by dominant size effects including strong boundary/edge scattering, confinement-induced reductions in group velocity, and acoustic-acoustic umklapp scattering at elevated temperatures, collectively reducing lattice thermal conductivity. Quantum confinement-induced modifications in electron transport mechanisms yield pronounced peaks and sign reversals in Seebeck and Peltier coefficients near the Fermi level, with calculated <i>ZT</i> values exceeding 0.6 at 300 K. To extend these findings across temperature ranges, we developed a physics-informed neural network (PINN) machine learning model that predicts temperature-dependent thermoelectric behavior from 100 K to 600 K. The machine learning (ML) analysis shows that the best operating temperature is 450 K, where <i>ZT</i> reaches 0.85, which is 37% better than performance at room temperature. The model identifies distinct operational regimes: cryogenic temperatures (100-200 K) maximize Seebeck coefficients for cooling applications, while elevated temperatures (400-550 K) optimize power generation efficiency through the optimal trade-off between preserved quantum confinement effects and thermally enhanced electrical conductivity. This integrated first-principles and machine learning framework provides comprehensive insights into temperature-dependent transport phenomena and establishes GaAs nanoribbons as promising candidates for next-generation thermoelectric devices across a broad operational spectrum. Quantum dot ; Thermoelectric effect ; Gallium arsenide ; Energy transformation ; Quantum ; Energy (signal processing) ; Nanoelectronics ; Thermoelectric cooling Advanced Thermoelectric Materials and Devices ; Nanowire Synthesis and Applications ; Thermal Radiation and Cooling Technologies
Authors: Pasindu Viduranga | Tae Gyu | Alexis Grimaud
Source: ChemRxiv (article, 2026-01-29)
Field: Materials Science — Materials Chemistry

Entropy-stabilized layered intercalation oxides with reversible structural transitions High configurational entropy was shown to impart emergent physical and structural functionalities to various oxides, with the notable exception of transition metal layered lithium oxides which were observed to possess poor electrochemical performance associated with secondary impurity phases. Through a combined thermal analysis using operando X-ray diffraction and calorimetric techniques with scanning transmission electron microscopy (STEM) measurements, we reveal the crystallization pathway of compositionally complex lithiated oxides and show how entropystabilization can be manipulated to enable enhanced electrochemical performance associated with reversible structural transitions in layered oxides. Screening various high-entropy and mediumentropy layered oxides and studying their thermal behavior, we show how precise control of synthetic conditions yields co-existing layered and disordered rock salt (DRX) nano-domains and the formation of antisite defects, both enabling enhanced electrochemical performance with reversible layered to spinel and layered to DRX structural transitions upon Li (de)intercalation. By comparing oxides with similar configurational entropy but different enthalpy of mixing, we show that large configurational entropy, as calculated assuming an ideal mixing, cannot be used as sole criterion for designing enhanced intercalation materials, with transformation energies and non-ideal enthalpy and entropy of mixing offsetting the stabilization effect of configurational entropy. The fundamental insights gained in this work regarding the thermal and electrochemical behavior of high entropy layered materials constitute a crucial step towards the choice of synthetic conditions to control the complex interplay between thermodynamics and kinetics in stabilizing compositionally complex layered oxides. Configuration entropy ; Enthalpy ; Spinel ; Intercalation (chemistry) ; Crystallization ; Electrochemistry ; Transition metal ; Entropy (arrow of time) Thermal Expansion and Ionic Conductivity ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Pallav Suman | Mihhail Fokin | Kaarel Erik Hunt | Tõnis Kanger | Daniele Mazzarella | Maksim Ošeka
Source: Communications Chemistry (article, 2026-02-25)
Field: Chemistry — Organic Chemistry

Electrochemical Ferrier rearrangement of glycals in flow The Ferrier rearrangement is a cornerstone transformation in carbohydrate chemistry, typically requiring strongly acidic or oxidative conditions. Here we report a continuous-flow electrochemical Ferrier rearrangement operating in an undivided microreactor equipped with inexpensive graphite electrodes mitigating batch process limitations, such as insufficient mass transfer and charge utilization. The process proceeds efficiently with minimal supporting electrolyte and charge input, converting a wide range of acyloxy- and alkoxyglycals with diverse oxygen-, sulfur-, nitrogen-, and carbon-based nucleophiles to 2,3-unsaturated glycosides in up to 94% yield and excellent diastereoselectivity. The short interelectrode distance enables completion under 20 seconds residence time, affording gram-scale productivity (10 mmol·h<sup>-1</sup>) and high faradaic efficiency. Mechanistic and electrochemical data support a radical-chain pathway initiated by anodic oxidation of glycal. This operationally simple and scalable protocol advances electrochemical glycosylation toward sustainable, industry-relevant synthesis. Flow chemistry ; Electrochemistry ; Microreactor ; Yield (engineering) ; Electrolyte ; Nucleophile ; Electrosynthesis ; Faraday efficiency ; Electrode Carbohydrate Chemistry and Synthesis ; Ionic liquids properties and applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Jinsuo Hu | Yue Chen
Source: npj Thermal Science and Engineering (article, 2026-03-03)
Field: Materials Science — Materials Chemistry

Manipulation of thermal transport properties of Zintl thermoelectric compounds Zintl compounds are highly attractive for thermoelectric applications, stemming from their “electron crystal, phonon glass” character. To enhance the thermoelectric performance of materials, it is essential to manipulate the thermal transport to minimize the thermal conductivity. In this perspective, we discuss strategies for manipulating the thermal transport in Zintl phases, including incorporating hierarchical defects, engineering chemical bonding heterogeneity, inducing structural instability, and discovering materials with unique crystal structures. Thermoelectric effect ; Zintl phase ; Thermal conductivity ; Thermal ; Thermoelectric materials ; Phonon ; Thermoelectric cooling Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Electronic Packaging and Soldering Technologies