jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Teddy Koker | Abhijeet Gangan | Mit Kotak | Jaime Marian | Tess Smidt
Source: ArXiv.org (article, 2026-01-12)
Field: Materials Science — Materials Chemistry

PFT: Phonon Fine-tuning for Machine Learned Interatomic Potentials Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in curvature, degrading the prediction of vibrational properties. We introduce phonon fine-tuning (PFT), which directly supervises second-order force constants of materials by matching MLIP energy Hessians to DFT-computed force constants from finite displacement phonon calculations. To scale to large supercells, PFT stochastically samples Hessian columns and computes the loss with a single Hessian-vector product. We also use a simple co-training scheme to incorporate upstream data to mitigate catastrophic forgetting. On the MDR Phonon benchmark, PFT improves Nequix MP by 55% on average across phonon thermodynamic properties and achieves state-of-the-art accuracy among models trained on Materials Project trajectories. PFT also generalizes to improve properties beyond second-derivatives, improving thermal conductivity predictions that rely on third-order derivatives of the potential energy. Phonon ; Hessian matrix ; Thermal conductivity ; Force constant ; Displacement (psychology) ; Energy (signal processing) ; Matching (statistics) ; Interatomic potential ; Thermal Machine Learning in Materials Science ; Thermal properties of materials ; Advanced Thermoelectric Materials and Devices
Authors: Michael S. Behrendt | Brandon D. Howard | Daniel Holmes | Scott Calabrese Barton | John R. Dorgan
Source: ACS Sustainable Chemistry & Engineering (article, 2026-03-17)
Field: Materials Science — Polymers and Plastics

Aqueous Depolymerization of Polyethylene at Ambient Temperature: <i>In Situ</i> Generation of Permanganate Using Ozone The long sought-after goal of chemically recycling polyolefins at ambient temperature and pressure without the use of organic solvents is realized. Using ozone to regenerate a permanganate oxidant <i>in situ</i> in an aqueous environment, low-density polyethylene is converted to carboxylic acids and oligomeric wax. LDPE powder (with average particle sizes between 150 and 250 μm) serves as the substratereactions are conducted at atmospheric pressure and 30 °C. Water-soluble products are quantified using HPLC, with diacids having 4, 5, and 6 carbon units as the primary products. The remaining solid wax was analyzed for crystallinity by calorimetry (DSC), for acid number by titration, and for molecular functionality by ATR-IR and NMR spectroscopies. All three measured quantities increase with increasing reaction time. The acid number of the residual wax indicates a diacid carbon length of ∼30 (∼450 g/mol). Polymer oxidation occurs preferentially at side-chain branch points. Results suggest a two-reaction system in which branch-point tertiary carbons are selectively oxidized to yield linear carboxylic acids and ketones, followed by secondary depolymerization to yield water-soluble diacids. Experimental yields were 10% at 144 h. Depolymerization ; Permanganate ; Aqueous solution ; Polyethylene ; Yield (engineering) ; Polymer ; Ozone ; Low-density polyethylene ; Carbon fibers Polymer crystallization and properties ; Polymer Foaming and Composites ; Polymer composites and self-healing
Authors: Elkenany Brens Elkenany | M. Fatmi | Murat Yaylacı | Hasan B. Albargi | Aseel Smerat | Ramzi Dhahri | A. M. Abdelghany
Source: Scientific Reports (article, 2026-03-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electronic, magnetic, optical, and thermoelectric properties of K₂OsCl₆ for spintronic and energy harvesting applications We report a comprehensive first-principles study of the structural, electronic, magnetic, optical, and thermoelectric properties of the double perovskite K2OsCl6 using density functional theory (DFT) within the generalized gradient approximation (GGA). The calculations predict a ferromagnetic ground state with a total magnetic moment of ~ 1.99 µB per formula unit, largely arising from Os atoms (~ 1.33 µB). Spin-resolved electronic band structures reveal robust half-metallicity, featuring a metallic majority-spin channel and a direct minority-spin band gap of ~ 0.8 eV, yielding nearly 100% spin polarization at the Fermi level. The optimized lattice constant of 10.45 Å shows excellent agreement with experimental data. Optical analysis demonstrates strong spin-dependent behavior in the visible and ultraviolet regions, with a peak absorption coefficient of ~ 1.5 × 105 cm⁻1 at 6 eV and static dielectric constants of 4.2 (spin-up) and 3.8 (spin-down). The refractive index exhibits anomalous dispersion, reaching refractive index values up to 2.8 in the visible range. Thermoelectric calculations indicate a Seebeck coefficient of ~ 180 µV/K at 900 K, electrical conductivity of 4.5 × 105 Ω⁻1 m⁻1, and low thermal conductivity of 2.8 W m⁻1 K⁻1 at room temperature. Seebeck coefficient ; Band gap ; Thermoelectric effect ; Lattice constant ; Fermi level ; Dielectric ; Refractive index ; Ferromagnetism ; Density functional theory ; Optical conductivity Heusler alloys: electronic and magnetic properties ; Perovskite Materials and Applications ; Multiferroics and related materials
Authors: Moritz R. Schäfer | Johannes Kästner
Source: Journal of Chemical Theory and Computation (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

Enhanced Representation-Based Sampling for the Efficient Generation of Data Sets for Machine-Learned Interatomic Potentials In this work, we present enhanced representation-based sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training data sets for machine-learned interatomic potentials. ERBS automatically identifies collective variables by dimensionality reduction of atomic descriptors and applies a bias potential inspired by the On-the-Fly probability enhanced sampling framework. We highlight the ability of Gaussian moment descriptors to capture collective molecular motions and explore the impact of biasing parameters using alanine dipeptide as a benchmark system. We show that free energy surfaces can be reconstructed with high fidelity using only short biased trajectories as training data. Further, we apply the method to the iterative construction of a liquid water data set and compare the quality of simulated self-diffusion coefficients for models trained with molecular dynamics and ERBS data. Further, we active-learn models for liquid water with and without enhanced sampling and compare the quality of simulated self-diffusion coefficients. The self-diffusion coefficients closely match those simulated with a reference model at a significantly reduced data set size. Finally, we compare the sampling behavior of enhanced sampling methods by benchmarking the mean squared displacements of BMIM<sup>+</sup>BF<sub>4</sub><sup>-</sup> trajectories simulated with uncertainty-driven dynamics and ERBS and find that the latter significantly increases the exploration of configurational space. Sampling (signal processing) ; Benchmark (surveying) ; Molecular dynamics ; Benchmarking ; Set (abstract data type) ; Gaussian ; Curse of dimensionality ; Data set ; Importance sampling Machine Learning in Materials Science ; Protein Structure and Dynamics ; Advanced Physical and Chemical Molecular Interactions
Authors: Andrew Mcgrath | Dan Lehnherr
Source: ChemRxiv (article, 2026-02-12)
Field: Chemistry — Organic Chemistry

Development of a Practical Copper-Catalyzed C-N Cross-Coupling for Heteroaryl Chlorides and Base Sensitive Substrates We report a new ligand for Cu-catalyzed C-N cross-coupling of (hetero)aryl chlorides with a broad range of nitrogen nucleophiles. Nucleophiles include primary, secondary and α-branched amines, amides, hydrazines, ammonia surrogates, NH-heterocycles, and base-sensitive substrates such as aminomethyl-functionalized azoles. Aryl and heteroaryl halides, including pyridyl and pyrimidyl chlorides, are competent reaction partners. Key reactivity trends of azole methanamines as a function of its azole identity and isomer were elucidated in a head-to-head comparison of heterogenous and homogenous C-N cross-coupling conditions using 42 different nucleophiles in a parallel library synthesis. The modular nature of the investigated ligands enabled a systematic structure-activity relationship study to elucidate key design principles, as well as steric and electronic effects on catalysis. Azole ; Nucleophile ; Steric effects ; Reactivity (psychology) ; Aryl ; Ligand (biochemistry) ; Base (topology) Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Elijah Martin | William J. Sawyer | Karl S. Westendorff | A. John Hart | Desirée L. Plata
Source: Catalysis Science & Technology (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

A high-throughput reactor array applied to the parameter exploration of copper-exchanged zeolites for dilute methane oxidation A high-throughput reactor was designed, validated, and applied to the problem of materials screening and characterization in dilute methane oxidation catalysis. Methane ; Catalysis ; Characterization (materials science) ; Anaerobic oxidation of methane ; Reaction conditions ; Zeolite Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Zeolite Catalysis and Synthesis
Authors: Sandy Soosai Michael
Source: International Journal For Multidisciplinary Research (article, 2026-02-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Challenges in Liquid Crystal Materials and Their Applications: A Review Liquid crystals (LCs) are a unique class of materials exhibiting properties between those of conventional liquids and solid crystals, making them indispensable in various technological applications, from displays to photonics, sensing, and beyond. Despite significant advancements, numerous challenges persist in their material design, synthesis, fabrication, and practical implementation. This review comprehensively examines these challenges, including issues related to alignment uniformity, response times, thermal and chemical stability, high operating voltages, and scalability. Drawing from recent literature, we discuss specific hurdles in traditional and emerging applications such as polymer-dispersed LCs (PDLCs), tunable lenses, radio frequency devices, and wearables. Additionally, we highlight opportunities for overcoming these barriers through innovative materials, computational modeling, and interdisciplinary approaches. The aim is to provide a road map for future research to enhance the performance and broaden the applicability of LC-based technologies. Class (philosophy) ; Emerging technologies ; Liquid crystal ; Work (physics) ; Thermal Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Advanced Sensor and Energy Harvesting Materials
Authors: Ayman Saleh | Radwa N. Selim | Manar T El-Morsy | Shereen A. Mansour | Reem H Elhady | Shaimaa F. K. Ismail | Mostafa Gamal | El-Refaie S. Kenawy
Source: Journal of Materials Science Polymers (article, 2026-03-27)
Field: Materials Science — Biomaterials

A review of nanofiber-based drug delivery systems: fabrication, characterization, advances, and future prospects Nanofibers have emerged as advanced drug delivery systems due to their large surface area, adjustable porosity, and ability to facilitate controlled and sustained drug release. This Review thoroughly analyzes the synthesis processes of nanofibers, including electrospinning, self-assembly, Phase separation, Printing method, and template-assisted approaches, emphasizing their advantages and disadvantages. The importance of material selection is explored, highlighting the role of synthetic, natural, and composite polymers in enhancing nanofiber efficacy for biomedical applications. Key challenges like scalability, biocompatibility, In Vivo applicability, and recent developments in hybrid and biomimetic nanofibers are discussed. This study investigates recent advancements in the therapeutic application of nanofiber-based drug delivery systems, concentrating on their vivo efficacy and safety profiles. We emphasize novel tactics that combine artificial intelligence (AI) and 3D bioprinting to facilitate individualized treatment solutions customized for particular patient requirements. The assessment delineates promising future approaches, encompassing the advancement of bioresponsive and "smart" nanofiber systems, implantable and in situ-forming platforms, and advances focused on scalable, sustainable manufacturing. These insights combined offer a prospective view on the advancement of nanofiber technology from laboratory to clinical application. Drug delivery ; MEDLINE ; Drug ; Delivery system ; Disease Electrospun Nanofibers in Biomedical Applications ; Graphene and Nanomaterials Applications ; Bone Tissue Engineering Materials
Authors: Jacob J. Wardzala | Matthew R. Hennefarth | Valay Agarawal | Bhavnesh Jangid | Aniruddha Seal | Matthew R. Hermes | Daniel S. King | Laura Gagliardi
Source: ChemRxiv (article, 2026-03-04)
Field: Materials Science — Materials Chemistry

Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems While multiconfigurational approaches have long been relegated to expert practitioners working on a case-by-case basis, recent developments have increasingly made these methods more routine and applicable to broader sets of systems. This perspective outlines the state-of-the-art in multiconfigurational approaches, with an emphasis on moving from delicate hand-selected pathways through configuration space towards more robust and efficient approaches to treating a host of challenging chemical systems accurately. First, we overview recent work in automated active-space selection, which has enabled increasingly large-scale applications of multireference methods to modeling vertical excitations and reactivity. Second, we highlight the increasingly efficient methods for recovering correlation energy beyond the active space, as headlined by extensions of pair-density functional theory and its role in accurate and efficient treatment of excited-state dynamics and its utilization to train machine-learned potentials. Finally, we highlight recent efforts to treat extended systems that until recently have lied beyond the traditional limits of active-space methods, giving center stage to product-form wave functions of the localized active space family of methods that allow for the computation of multiconfigurational band structures. These recent advancements point to a broader use of multireference approaches for high-impact chemical and materials science applications. Context (archaeology) ; Automation ; Work (physics) ; Key (lock) Machine Learning in Materials Science ; Model Reduction and Neural Networks ; Numerical methods for differential equations
Authors: Dario Corbisiero | Arthur F. Rossignol | Francesco Calogero | Andrea Gualandi | Emanuele Pinosa | Luca Sensoli | Paolo Ronchi | Pier Giorgio Cozzi
Source: Asian Journal of Organic Chemistry (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Synthesis of Substituted Cyclic Amines From Protected Amino Acids Using Oxidative Decarboxylation and Alkylation ABSTRACT Cyclic amines are vital scaffolds in bioactive molecules and drug discovery, often functionalized via electrochemical Shono‐type oxidation to access N ‐acyliminium intermediates. However, electrochemical methods can pose scalability and operational challenges. Here, we report a radical oxidative decarboxylation of four‐, five‐, and six‐membered cyclic protected amino acids bearing Cbz, Boc, or tosyl groups, employing iodine with (diacetoxyiodo)benzene or iodosylbenzene to generate N ‐acyliminium ions. These intermediates were trapped with alcohols and subsequently alkylated using various organometallic reagents in the presence of BF 3 •Et 2 O, yielding substituted cyclic amines efficiently. This protocol circumvents the need for electrochemical apparatus and harsh conditions, offering a versatile and practical route to alkylated cyclic amines. The methodology expands the toolbox for constructing 3D heterocyclic scaffolds relevant to medicinal chemistry and natural product synthesis. Decarboxylation ; Alkylation ; Oxidative decarboxylation ; Electrochemistry ; Reagent ; Oxidative phosphorylation ; Amino acid ; Natural product Oxidative Organic Chemistry Reactions ; Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods
Authors: José María Domínguez-Vázquez | Miguel Ángel Tenaguillo | Ketan Lohani | Olga Caballero‐Calero | Cristina V. Manzano | José J. Plata | Antonio M. Márquez | A. Cebollada | Andres Conca | Marisol Martín-González
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Enhanced thermoelectric performance in Fe <sub>2</sub> V <sub>0.8</sub> W <sub>0.2</sub> Al thin films: synergistic effects of chemical ordering and tungsten substitution We systematically investigate the combined effect of chemical ordering and W substitution on the thermoelectric properties of Fe<sub>2</sub>V<sub>0.8</sub>W<sub>0.2</sub>Al thin films. Through controlled sputter deposition on MgO (100) and Al<sub>2</sub>O<sub>3</sub> (112̄0) substrates at temperatures ranging from 350 °C to 950 °C, we achieve varying degrees of crystalline and chemical order. Films deposited between 750 °C and 950 °C adopt the highly ordered L2<sub>1</sub> phase, exhibiting a dramatic enhancement in Seebeck coefficient and substantial reduction in thermal conductivity compared to isostructural Fe<sub>2</sub>VAl thin films without tungsten substitution. These synergistic improvements, attributed to electronic structure modifications and enhanced phonon scattering mechanisms, yield exceptional thermoelectric performance with maximum power factors of 730 ± 70 µW m<sup>-1</sup> K<sup>-2</sup> and figure of merit <i>zT</i> = 0.12 ± 0.03 at room temperature, representing a more than four-fold enhancement over undoped Fe<sub>2</sub>VAl and demonstrating the potential for sustainable energy harvesting applications. Thermoelectric effect ; Seebeck coefficient ; Figure of merit ; Tungsten ; Isostructural ; Thin film ; Thermal conductivity ; Thermoelectric materials Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties ; Magnetic properties of thin films
Authors: Neha Mandle Mandle | Devendra Kumar Sahu Sahu | Tarun Kumar Jain Jain | Harsh Kumar Tamrakar Tamrakar | Chiranjeev Sahu Sahu
Source: Journal of Pharmaceutical Research and Integrated Medical Sciences (article, 2026-03-17)
Field: Materials Science — Biomaterials

Biopharmaceutics Meets Neuropharmacology: Advanced Systems for Brain-Targeted Drug Delivery Brain-targeted drug delivery represents one of the most challenging frontiers in pharmacology due to the presence of the blood–brain barrier (BBB), enzymatic degradation, and efflux transporters. Integration of biopharmaceutics with neuropharmacology has enabled the design of advanced delivery systems that enhance drug bioavailability, specificity, and therapeutic efficacy in central nervous system (CNS) disorders. This review explores current strategies for brain-targeted delivery, including nanoparticles, liposomes, polymeric carriers, and ligand-mediated systems. Mechanistic insights into BBB penetration, pharmacokinetic considerations, and clinical translation challenges are discussed. Future directions involve stimuli-responsive carriers, nanotheranostics, and precision neuropharmacology for personalized CNS therapy. Neuropharmacology ; Biopharmaceutics ; Drug delivery ; Pharmacokinetics ; Clinical pharmacology ; Drug Nanoparticle-Based Drug Delivery ; Barrier Structure and Function Studies ; Advanced Drug Delivery Systems
Authors: Ayush Pandey | Hridesh Singh Chauhan | Utkarsh Sharma
Source: International Journal of Novel Research and Development (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Thiadiazoles at the Crossroads: Synthetic Innovations, Structural Insights, and Antibacterial Prospects Thiadiazole and its derivatives represent a highly versatile class of heterocyclic compounds that have attracted substantial attention in medicinal chemistry owing to their broad spectrum of biological activities, particularly their antibacterial potential. In the backdrop of escalating antimicrobial resistance and the declining efficacy of conventional antibiotics, the exploration of novel chemical scaffolds has become critically important. This review provides a comprehensive and systematic overview of recent advances in the synthetic development, structural elucidation, and biological evaluation of thiadiazole-based compounds as promising antibacterial agents. Various synthetic strategies employed for the construction of thiadiazole cores and their functionalized derivatives are discussed, including classical cyclization reactions, green chemistry approaches, and modern regioselective methodologies. Emphasis is placed on spectroscopic and crystallographic techniques used for structural confirmation, such as NMR, IR, mass spectrometry, and X-ray diffraction, along with computational tools that aid in molecular modeling and structure validation. Furthermore, in vitro and in vivo antibacterial screening methodologies are critically analyzed, highlighting activity trends against Gram-positive and Gram-negative bacterial strains. Structure–activity relationship studies are reviewed to establish the influence of substituent effects, electronic characteristics, and molecular hybridization on antibacterial performance. Mechanistic insights, derived from molecular docking studies and enzyme inhibition reports, are also presented to elucidate possible targets and pathways of action. Finally, the review addresses existing challenges, including toxicity concerns, resistance susceptibility, and synthetic scalability, while outlining future perspectives for rational drug design and translational development of thiadiazole-based antibacterial leads. Thiadiazoles ; Antibacterial activity ; Rational design ; Regioselectivity ; Broad spectrum ; Antimicrobial ; Drug discovery ; Molecular model Synthesis and biological activity ; Click Chemistry and Applications ; Structural and Chemical Analysis of Organic and Inorganic Compounds