jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rishi Rao | Li Zhu
Source: ArXiv.org (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Melting curve of correlated iron at Earth's core conditions from machine-learned DFT+DMFT Reliable constraints on iron's melting curve at Earth's inner-core boundary require accurate finite-temperature electronic correlations, yet DFT+DMFT calculations remain too costly for large-scale thermodynamic sampling. Here, we develop a machine-learning accelerator for charge self-consistent DFT+DMFT by training E(3)-equivariant graph neural networks to predict the local self-energy and Fermi level from atomic environments, providing an efficient warm start to the DMFT self-consistency loop. Using high-throughput data for Fe, FeO, and NiO, we obtain a 2-4 times reuduction in DMFT iterations. Leveraging this improvement, we generate correlated energies and forces for Fe at core pressures, train a neural-network interatomic potential, and determine the melting curve via two-phase coexistence simulations. We obtain a predicted melting temperature of 6225 K at 330 GPa. Melting curve analysis ; Core (optical fiber) ; Melting temperature ; Charge (physics) ; Interatomic potential ; Boundary (topology) ; Graph Machine Learning in Materials Science ; High-pressure geophysics and materials ; Advanced Chemical Physics Studies
Authors: Amanda L. McCahill | Tianren Zhang | Jacob Schwartz | Yi Shi | Christopher J. Kloxin | Jeffery G. Saven | Darrin J. Pochan
Source: Soft Matter (article, 2025-12-01)
Field: Materials Science — Biomaterials

Designed coiled-coil peptide nanoparticles with tunable self-assembly: distinct ordered nanostructures <i>via</i> nonnatural side chain modification and electrostatic screening Peptide 'bundlemers' are homotetrameric coiled-coils that form discrete cylindrical nanoparticles in aqueous solution. The stability of the coiled-coil design enables selective modification of exterior residues to program interparticle interactions. We designed a single charge-type (SC) bundlemer, containing only positive ionizable groups on its exterior, with allyloxycarbonyl (alloc)-protected lysine positioned to direct hydrophobic interparticle assembly. SC bundlemers with no alloc functionalization form liquid crystalline phases through end-to-end stacking of nanoparticles into chains that are laterally repulsive due to electrostatic interactions. Incorporation of alloc groups into the SC design yielded different, ordered nanostructures depending on solution conditions. Nematic and hexagonal columnar liquid crystals were formed in pure water, where end-to-end particle stacking and lateral repulsion dominated. In contrast, ordered nanoporous lattices were formed in the presence of salt, where electrostatic screening revealed alloc-driven, lateral hydrophobic interactions coupled with particle end-to-end stacking. Uniquely, the lattices exhibited structure factor signatures identical to those of the previously observed in alloc-modified mixed charge bundlemers, highlighting how precise, protein-like spatial display of desired chemical functionality enables targeted interparticle interactions and tunable nanostructure formation. Stacking ; Nanostructure ; Nanoparticle ; Nanoporous ; Side chain ; Electrostatics ; Self-assembly ; Aqueous solution ; Peptide Supramolecular Self-Assembly in Materials ; Diatoms and Algae Research ; Liquid Crystal Research Advancements
Authors: Zhaoxian Che | Lidan Niu | Yuhan He | Xianliang Huang | Jiarong Shi | Shihan Xu | Hang Long | Jie Zheng | Xiao Xu
Source: Journal of Applied Polymer Science (article, 2025-01-24)
Field: Materials Science — Materials Chemistry

Optimization and Pyrolysis Kinetics of Waterborne Coatings Based on Saturated Polyester Resins and Totally Methyl Etherified Amino Resins ABSTRACT Amid the urgent call for the coatings industry to increase ecological awareness, a decisive shift toward environmentally friendly coatings is imperative. In this study, the L 9 (3 4 ) orthogonal experimental design is used to optimize the formula of the waterborne coating made from waterborne saturated (WS) polyester resins and totally methyl etherified amino resins. The composite resin coatings exhibit excellent properties under optimized conditions (resin solid content ratio 2:1, curing time 40 min, curing temperature 433 K). FTIR confirms the successful crosslinking between WS polyester and totally methyl etherified amino resin, and TGA shows four‐stage thermal weight loss, with the most significant loss in the third stage (623–743 K). Pyrolysis kinetics at this stage, analyzed using Kissinger‐Akahira‐Sunose and Coats‐Redfern method methods, reveal a three‐dimensional diffusion mechanism with an activation energy of 215.25 kJ/mol and a pre‐exponential factor of 6.83 × 10 15 min −1 . This research enhances understanding and advancement of sustainable coating technologies for various industrial applications. Pyrolysis ; Polyester ; Kinetics ; Materials science ; Organic chemistry ; Polymer chemistry ; Chemistry Thermal and Kinetic Analysis ; Polymer Nanocomposites and Properties ; Polymer crystallization and properties
Authors: Xiaotang Chen | Bao‐Chen Qian
Source: Molecules (review, 2025-04-11)
Field: Chemistry — Organic Chemistry

Benzothiazolines Acting as Carbanion and Radical Transfer Reagents in Carbon–Carbon Bond Construction Traditionally employed as hydrogenation reagents, benzothiazolines have emerged as versatile carbanion and radical transfer reagents, playing a vital role in the construction of various carbon-carbon bonds. The cutting-edge progress in photochemistry and radical chemistry have prompted the study of visible light-driven radical reactions, bringing benzothiazolines into a vibrant focus. Their chemical processes have been uncovered to encompass a variety of activation mechanisms, with five distinct modes having been identified. This work reviews the innovative applications of benzothiazolines as donors of alkyl or acyl groups, achieving hydroalkylation or hydroacylation and alkyl or acyl substitution. By examining their diverse activation mechanisms, this review highlights the potential of benzothiazolines serving as alkyl and acyl groups for further research and development. Moreover, this review will offer exemplary applications and inspiration to synthetic chemists, contributing to the ongoing evolution of benzothiazolines utility in organic synthesis. Carbanion ; Chemistry ; Carbon fibers ; Reagent ; Bond ; Carbon–carbon bond ; Combinatorial chemistry ; Organic chemistry ; Photochemistry ; Materials science ; Business ; Catalysis Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Arkady Kurnosov | Vassiliy Lubchenko
Source: Proceedings of the National Academy of Sciences (article, 2025-03-04)
Field: Materials Science — Materials Chemistry

The mechanism of electrical conduction in glassy semiconductors We argue that the dominant charge carrier in glassy semiconducting alloys is a compound particle in the form of an electron or hole bound to an intimate pair of topological lattice defects; the particle is similar to the polaron solution of the Su-Schrieffer-Heeger Hamiltonian. The spatial component of the density of states for these special polarons is determined by the length scale of spatial modulation of electronegativity caused by a separate set of standalone topological defects. The latter length scale is fixed by the cooperativity size for structural relaxation; the size is largely independent of temperature in the glass but above melting, it decreases with temperature. Thus we predict that the temperature dependence of the electrical conductivity should exhibit a jump in the slope near the glass transition; the size of the jump is predicted to increase with the fragility of the melt. The predicted values of the jump and of the conductivity itself are consistent with experiment. Condensed matter physics ; Polaron ; Fragility ; Electrical resistivity and conductivity ; Materials science ; Thermal conduction ; Hamiltonian (control theory) ; Jump ; Electronegativity ; Electron ; Physics ; Thermodynamics ; Quantum mechanics Phase-change materials and chalcogenides ; Glass properties and applications ; Material Dynamics and Properties
Authors: Mohammed Azzouzi | Steven P. Bennett | Víctor Posligua | Roberto Bondesan | Martijn A. Zwijnenburg | Kim E. Jelfs
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Comparative analysis of search approaches to discover donor molecules for organic solar cells Identifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming and resource-intensive. In this study, we illustrate this challenge by exploring the chemical space of large oligomers, constructed from monomeric building blocks, for potential use in organic photovoltaics (OPV). For this purpose, we developed a python package to search the chemical space using a building block approach: <i>stk-search</i>. We use <i>stk-search</i> (GitHub link: STK_search) to compare a variety of search algorithms, including those based upon Bayesian optimisation and evolutionary approaches. Initially, we evaluated and compared the performance of different search algorithms within a precomputed search space. We then extended our investigation to the vast chemical space of molecules formed of 6 building blocks (6-mers), comprising over 10<sup>14</sup> molecules. Notably, while some algorithms show only marginal improvements over a random search approach in a relatively small, precomputed, search space, their performance in the larger chemical space is orders of magnitude better. Specifically, Bayesianoptimisation identified a thousand times more promising molecules with the desired properties compared to random search, using the same computational resources. Chemical space ; Organic molecules ; Organic solar cell ; Property (philosophy) ; Resource (disambiguation) ; Space (punctuation) ; Biochemical engineering ; Computer science ; Molecule ; Data science ; Nanotechnology ; Chemistry ; Materials science ; Engineering ; Drug discovery ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Bilgili, Emir | Taormina, Nicholas | Hennig, Richard | Phillpot, Simon R. | Chen, Youping
Source: ArXiv.org (preprint, 2025-12-17)
Field: Materials Science — Materials Chemistry

Ultra-Fast Machine-Learned Interatomic Potential for MoS2 Enabling Non-Equilibrium Molecular-Dynamics Simulation of Epitaxial Growth A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer binding energies, and phase-stability. Furthermore, the potential reasonably captures the phonon spectra and the highly anisotropic elastic tensor across monolayer (1H) and bulk (2H, 3R) MoS2 phases. Critically, defect and edge formation energies are captured with excellent fidelity, exhibiting a strong correlation with DFT (R^2 = 0.91) across ten defective monolayers and reproducing the relative difference between the free energies of zigzag and armchair edges within 5% of DFT. Non-equilibrium molecular dynamics simulations reveal layered homoepitaxial growth consistent with experimental observations, demonstrating the formation of van der Waals gaps between successive epilayers and triangular domains bounded by zigzag edges. The robust UF3 MLIP, which is only ~2X slower than the fastest empirical potentials, enables large-scale atomistic simulations of MoS2 epitaxial growth. Zigzag ; Interatomic potential ; van der Waals force ; Anisotropy ; Monolayer ; Molecular dynamics ; Epitaxy ; Phonon 2D Materials and Applications ; Machine Learning in Materials Science ; Thermal properties of materials
Authors: Parag Das | Cole D. Stearns | Ion Ghiviriga | Łukasz Dobrzycki | Ronald K. Castellano
Source: Organic Chemistry Frontiers (article, 2025-10-28)
Field: Materials Science — Materials Chemistry

[2.2]Paracyclophane–dicyanorhodanine conjugates as planar chiral molecular photoswitches (Chir)optical molecular photoswitches have garnered significant attention for their applications in asymmetric synthesis, supramolecular chemistry, and the materials sciences. The planar chirality and associated photophysical and chiroptical properties of [2.2]paracyclophane ([2.2]pCp) derivatives have been long appreciated. Even so, chiral photoswitches incorporating the [2.2]pCp framework remain largely unexplored. Dicyanorhodanine (RCN), conjugated with oligothiophenes and pyrroles, has been recently shown as a highly competent photoisomerizable scaffold. The current work introduces a novel photoswitch system combining an electron-rich [2.2]pCp moiety with an electron-deficient RCN unit, as a planar chiral "push-pull" architecture. Single crystal X-ray study reveals the <i>Z</i> configuration for the as-synthesized RCN-pCp conjugate; upon visible light irradiation well-controlled and reversible <i>Z</i>/<i>E</i> photoisomerization is observed to achieve a photostationary state distribution (PSD) up to 40/60 (<i>Z</i>/<i>E</i>). The model chromophores exhibit negative solvatochromism across solvents of different polarity. Engineering the "push-pull" electronic structure by introducing an electron-donating methoxy group influences the photophysical properties and the photo- and thermal isomerization behavior. An enantioenriched planar chiral photoswitch based on the RCN-pCp scaffold is also introduced, that displays a reversible chiroptical response as evaluated by circular dichroism (CD) spectroscopy as a consequence of <i>Z</i>/<i>E</i> photoisomerization. Ground-state (DFT) and excited-state (TD-DFT) calculations correlate well with the experimental geometries and the spectral (UV-vis and CD) characteristics, respectively. We are optimistic that the reported planar chiral [2.2]pCp-based photoswitches will facilitate the design of next-generation photoresponsive organic functional materials. Photoswitch ; Photoisomerization ; Azobenzene ; Chromophore ; Solvatochromism ; Molecular switch ; Moiety ; Conjugated system ; Photochromism Photochromic and Fluorescence Chemistry ; Synthesis and Properties of Aromatic Compounds ; Supramolecular Chemistry and Complexes
Authors: Akshay Subramanian | James Damewood | Juno Nam | Kevin P. Greenman | Avni Singhal | Rafael Gómez‐Bombarelli
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Symmetry-constrained generation of diverse low-bandgap molecules with Monte Carlo tree search Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In particular, near-infrared (NIR) sensitive molecules have unique applications in night-vision equipment and biomedical imaging. Molecular engineering has played a crucial role in developing non-fullerene acceptors (NFAs) such as the Y-series molecules, which feature a rigid fused-ring electron donor core flanked by electron-deficient end groups, leading to strong intramolecular charge-transfer and extended absorption into the NIR region. However, systematically designing molecules with targeted optoelectronic properties while ensuring synthetic accessibility remains a challenge. To address this, we leverage structural priors from domain-focused, patent-mined datasets of organic electronic molecules using a symmetry-aware fragment decomposition algorithm and a fragment-constrained Monte Carlo Tree Search (MCTS) generator. Our approach generates candidates that retain symmetry constraints from the patent dataset, while also exhibiting red-shifted absorption, as validated by TD-DFT calculations. Symmetry (geometry) ; Monte Carlo method ; Tree (set theory) ; Band gap ; Statistical physics ; Physics ; Mathematics ; Condensed matter physics ; Combinatorics ; Geometry ; Statistics Machine Learning in Materials Science ; Organic Electronics and Photovoltaics ; Nanowire Synthesis and Applications
Authors: Yazen M. Alawaideh | Ioan‐Lucian Popa | Bashar M. Al-khamiseh | Ahmad A. Mousa | Waed Alahamad
Source: Research Square (preprint, 2025-09-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

WITHDRAWN: Exploring the Multifunctionality of Ba₂XSbO₆ Double Perovskites: A First-Principles Approach to Next- Generation Electronic and Spintronic Materials WIEN2k ; Spintronics ; Hydrostatic pressure ; Band gap ; Electronic structure ; Electronic systems ; Electronic band Magnetic and transport properties of perovskites and related materials ; Microwave Dielectric Ceramics Synthesis ; Electronic and Structural Properties of Oxides
Authors: Oana Vasilica Grosu | Dan Laurențiu Milici | Ciprian Bejenar | Mihaela Pavăl
Source: Actuators (article, 2025-11-08)
Field: Materials Science — Materials Chemistry

Development Results of a Nitinol (NiTi) Angular Actuator Shape memory alloys are key to sustainable technology and future industries, with one of the most remarkable materials at present being Nitinol (NiTi), which is known to have unique driving properties and applications, working in extreme conditions and capable of being applied in specific actuation tasks. In this context, this work presents an actuator prototype using versatile springs composed of nickel–titanium to produce angular displacements, beginning with contextual findings on the latest trends and opportunities for solutions in the field of Nitinol (NiTi) devices. Considering the research and industry concerns regarding shape memory materials and the need for research, design, and innovation in the development and investigation of various prototypes of Nitinol-based (NiTi) actuators, the functionalities, physical design, and static/dynamic performance of this newly proposed angular actuator offer strong potential. This work also presents and discusses the results of both experimental model testing and an analytical model simulation within MATLAB and Simulink R2022b. Actuator ; Shape-memory alloy ; MATLAB ; Field (mathematics) ; Work (physics) ; Key (lock) ; Development (topology) Shape Memory Alloy Transformations ; Aeroelasticity and Vibration Control ; Piezoelectric Actuators and Control
Authors: Maryama Hammi | Khadija El Bourakadi | Mohammed Dahhou | Charaf Lazrak | Abderrahim Ed-Daoui | Amine El Haimeur
Source: Discover Applied Sciences (article, 2025-06-06)
Field: Materials Science — Materials Chemistry

Influence of casting parameters on the surface and mechanical properties of leaded brass alloys: mechanistic insights Leaded brass alloys are extensively used in mechanical applications due to their excellent machinability and durability. This study explores the impact of casting parameters, particularly the mold material and cooling rate, on the microstructure and mechanical properties of leaded brass alloys. Focus is placed on the formation of the β′-phase during casting and its influence on hardness and overall mechanical response. The alloys were cast in different chill molds made of steel, iron, silica sand, marble, and clay to observe variations in cooling rate. Hardness testing, X-ray diffraction analysis, and von Mises stress calculation were employed to investigate the mechanical properties and phase structure. The results show that the cooling rate significantly affects the microstructure, with a correlation between the β′-phase content and the alloy’s hardness. This study provides insights into how thermal and chemical factors during casting influence the performance of leaded brass alloys, contributing to the optimization of casting processes in industrial applications. Brass ; Metallurgy ; Materials science ; Casting ; Copper Metallurgy and Material Science ; Aluminum Alloy Microstructure Properties ; Materials Engineering and Processing
Authors: Lórien MacEnulty | João Paulo Almeida de Mendonça | Roberta Poloni | David D. O’Regan
Source: Journal of Chemical Theory and Computation (article, 2025-12-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Failure of Hund’s J in Contemporary DFT+U+J: Insights from Spin-Crossover Fe(II) Complexes The effect of the Hund's J terms in the DFT+U+J family of corrective functionals for (semi)local spin-density functional theory is assessed for a series of four octahedrally coordinated Fe(II) spin-crossover molecules spanning the covalent end of the ligand field spectrum. We report values and analyze trends for the Hubbard U and Hund's J parameters determined via minimum-tracking linear response for all valence atomic subspaces and relevant spin states. These parameters are then systematically applied by using simplified rotationally invariant Hubbard functionals to identify the simplest technique capable of yielding reliable adiabatic energy differences with respect to CASPT2/CC benchmarks. Consistent with previous findings, DFT+U improves the underlying DFT electronic density toward the CASPT2 reference, whereas the inclusion of an unlike-spin Hund's J energy term exerts only a marginal additional effect. Notably, the inclusion of this canonical, positively signed Hund's J term fails to remedy, and in fact, exacerbates the deficiencies of DFT+U in describing adiabatic energy differences in strongly covalent molecular systems. It further reveals intrinsic limitations of the contemporary DFT+U+J framework in simultaneously reproducing the charge distribution and energetics of these systems and hints at directions for its improvement. Adiabatic process ; Linear subspace ; Density functional theory ; Series (stratigraphy) ; Valence (chemistry) ; Covalent bond ; Hubbard model ; Invariant (physics) ; Molecule Magnetism in coordination complexes ; Metal-Catalyzed Oxygenation Mechanisms ; Advanced Chemical Physics Studies
Authors: Xiaoya Li | Jiayun Wang
Source: The Innovation Energy (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

A revisit of thermo-electrochemical techniques for low-temperature waste heat recovery Waste heat recovery unit ; Heat recovery ventilation ; Work (physics) ; Municipal solid waste ; Production (economics) Advanced Thermoelectric Materials and Devices ; Gas Sensing Nanomaterials and Sensors ; Advancements in Solid Oxide Fuel Cells
Authors: I. S. Popov | А. А. Валеева | Andrey N. Enyashin
Source: Nanosystems Physics Chemistry Mathematics (article, 2025-11-05)
Field: Materials Science — Materials Chemistry

Bridging accuracy and efficiency: assessing universal ML potentials for niobiumoxygen clusters Machine Learning Interatomic Potentials (MLIPs) promise to combine the accuracy of DFT with the speed of classical force fields. However, their reliability for complex, multi-component systems requires rigorous validation. Here, we perform a targeted evaluation of three leading universal MLIPs using niobium oxide clusters (Nb n O m , n ≤ 6, m ≤ 6) as a challenging test case. The Nb–O system is very well suited for this task due to its complex electronic interactions, manifested in existence of the bulk phase with 25% vacancy-ordered lattice and, at nanoscale, by a diverse range of non-stoichiometric clusters. We employ a dataset of global minima structures identified via DFT-based evolutionary search as a strict reference. A comparative analysis is then performed by executing evolutionary searches with the MLIPs. By directly comparing predicted structures, energies, and relative stability, we provide a comprehensive assessment of the accuracy and limitations of current universal potentials for modeling complex nanoscale oxides. Maxima and minima ; Bridging (networking) ; Reliability (semiconductor) ; Range (aeronautics) ; Lattice (music) ; Task (project management) ; Evolutionary algorithm Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Advanced Chemical Physics Studies