文献openalex2026-08-17cc-by
Polylactic acid (PLA) and polyglycolic acid (PGA) are biodegradable and biocompatible aliphatic polyesters with potential for biomedical and load-bearing systems applications. However, their mechanical performance may not be appropriate for applications requiring high stiffness and strength. Carbon…
doi: 10.1016/j.nxcen.2026.100100source:openalex: https://openalex.org/W7203596196
文献openalex2026-08-17cc-by
By mapping the 240 E8 root vectors onto a φ‑scaled 4D quasicrystal and projecting onto the 3D geometry of the FMO pigment complex, the nearest‑neighbor excitonic coupling J relative to the reorganization energy λ is forced to the value J/λ ≈ 2.86, which matches the golden‑ratio‑derived optimum. Thi…
doi: 10.5281/zenodo.21974065source:openalex: https://openalex.org/W7203596020
文献openalex2026-08-17cc-by
The long‑term repeated interaction of particles within a system can lead to a progressive alteration of the system's symmetry response. This paper introduces the concept of Symmetry Fatigue Effect of Particles (SFEP), a phenomenon in which continuous mechanical, thermal, or electromagnetic perturba…
doi: 10.5281/zenodo.21972739source:openalex: https://openalex.org/W7203595892
文献openalex2026-08-17许可待确认
The optimized molecular geometries, vibrational frequencies, and both ¹H and ¹³C NMR spectra of (E)-2-(2,4-dihydroxybenzylidene)thiosemicarbazone (1) and (E)-2-[(1H-indol-3-yl)methylene]thiosemicarbazone (2) complexes were investigated using density functional theory (DFT) methods at the HSEh1PBE/6…
doi: 10.38001/ijlsb.1925992source:openalex: https://openalex.org/W7203585950
文献openalex2026-08-17许可待确认
Abstract Hydrogen bonds are versatile motifs for designing repairable materials. The current preconception is that while weak hydrogen bonds lead to rapid exchanging dynamics beneficial for healing, they compromise mechanical properties by reducing the overall cohesion of the material. Herein, we o…
doi: 10.1021/acs.macromol.6c01613source:openalex: https://openalex.org/W7203575077
文献openalex2026-08-17cc-by
Revision Update V5: This manuscript has been extensively upgraded to formally introduce the TELOS (Twisted Encapsulated Layered Optimized Strain) Architecture. To ensure maximum theoretical rigor and maintain strict focus on our ab initio DFT findings, we have intentionally excluded earlier phenome…
doi: 10.5281/zenodo.21959564source:openalex: https://openalex.org/W7203541708
文献openalex2026-08-17cc-by
Materials science is underpinned by structure-property relationships that govern the function of a material. These relationships can be encoded into algorithms and integrated into machine-learning models that enable the prediction of materials and their cognate properties. However, machine-learning…
doi: 10.1002/adma.74491source:openalex: https://openalex.org/W7171621331
文献openalex2026-08-17cc-by
ABSTRACT Reliable global optimization of atomic clusters is limited not only by the ruggedness of the potential energy surface but also by the quality of the starting population supplied to the search algorithm. We examine this issue for the Bonobo Optimizer (BO) using a workflow that combines exte…
doi: 10.1002/jcc.70484source:openalex: https://openalex.org/W7164327429
文献openalex2026-08-17cc-by
We study the strict locked-orientation limit of hard spherocylinders on a sphere, in which the rod axes are rigidly locked to a prescribed tangential director field. The bulk hard-rod phase diagram contains no smectic-C (Sm-C) phase, so any coherent tilt found here is curvature-induced. On the sphe…
doi: 10.1063/5.0350158source:openalex: https://openalex.org/W7165910760
文献openalex2026-08-17cc-by
To improve the antifouling and self-cleaning performance of 3003 aluminum alloy, a fluorine-free water-repellent surface was fabricated by combining nanosecond laser texturing with subsequent heat treatment. The effects of scanning speed, laser power, pulse frequency, and scanning interval on surfa…
doi: 10.3390/coatings16080979source:openalex: https://openalex.org/W7165037945
文献openalex2026-08-17许可待确认
A geometric completion of collapse replacing singularities with cavitation, unifying inflow redirection, jet formation, and observed energy‑scaling behavior. Model and diagram
doi: 10.5281/zenodo.19437530source:openalex: https://openalex.org/W7151071379
文献openalex2026-08-17cc-by
Subtle variations in local growth chemistry can fundamentally alter the morphology of layered chalcogenide thin films, yet the atomic-scale mechanisms underlying this sensitivity remain poorly understood. Here, we combine molecular beam epitaxy (MBE) experiments, reactive molecular dynamics simulat…
doi: 10.1021/acsami.6c08764source:openalex: https://openalex.org/W7153135787
文献openalex2026-08-17cc-by-nc
Coupling electric and magnetic dipoles within nanoscale building blocks offers a promising strategy for creating hybrid materials with coupled magnetic and electric functionality. Here, we demonstrate a proof-of-concept approach for realizing this concept in Janus nanoparticles through surface-sele…
doi: 10.1016/j.mtchem.2026.103944source:openalex: https://openalex.org/W7139140213
文献openalex2026-08-17许可待确认
We determine the fully resolved equilibrium density profiles for two binary hard-sphere crystal structures using classical density functional theory through the White Bear II functional from fundamental measure theory. While for the substitutional crystal, in which some hard spheres are replaced by…
doi: 10.1063/5.0341086source:openalex: https://openalex.org/W7155077499
文献openalex2026-08-17许可待确认
The discovery of superconductivity with Tc ∼ 80 K in the nickelate Ruddlesden-Popper bilayer La3Ni2O7 at high pressure has opened a new platform for unconventional superconductivity, followed by the subsequent observation of superconductivity in trilayer La4Ni3O10 , also at high pressure. Remarkabl…
doi: 10.1088/1361-6633/ae9aaesource:openalex: https://openalex.org/W7155085969
文献openalex2026-08-17cc-by
In this work, we assess two widely used scissors-correction schemes for first-principles calculations of second-harmonic generation in representative borate and phosphate ultraviolet nonlinear-optical (UV-NLO) crystals, namely scheme-L [Z. H. Levine and D. C. Allan, Phys. Rev. Lett. 63, 1719 (1989)…
doi: 10.1063/5.0336892source:openalex: https://openalex.org/W7134093595
文献openalex2026-08-17cc-by
Abstract Artificial intelligence in molecular science must move beyond pattern recognition toward chemically valid and interpretable reasoning. We present a task-adaptive large reasoning model that integrates chemical knowledge through a synergistic multispecialist architecture, chain-of-thought su…
doi: 10.1021/acs.jpclett.6c02427source:openalex: https://openalex.org/W7137182236
文献openalex2026-08-17许可待确认
Code, curated reference set, and per-unit results ledger for the paper 'Finite-temperature dynamic stability separates foundation machine-learning interatomic potentials that harmonic benchmarks rank equally'. Benchmarks five foundation MLIPs (MACE-MP-0, CHGNet, ORB-v2, SevenNet-0, MatterSim) on th…
doi: 10.5281/zenodo.21978533source:openalex: https://openalex.org/W7117339718
文献openalex2026-08-17cc-by
The boson peak is a characteristic anomaly of amorphous solids broadly defined as a low-energy excess in the density of states and heat capacity compared to the textbook predictions of Debye theory. The origin of this anomaly has long been the subject of ongoing debate and remains a topic of active…
doi: 10.1073/pnas.2534361123source:openalex: https://openalex.org/W4415055563
文献openalex2026-08-17cc-by-nc-nd
Multi-transition metal spinel oxides with nanostructures have become interesting options for improving the electrochemical performance of next-generation supercapacitors. By synthesizing pure ZCO, 5% Fe-doped ZCO, and 10% Fe-doped ZCO, the structural and electrochemical effects of iron incorporatio…
doi: 10.1007/s10971-026-07108-0source:openalex: https://openalex.org/W4412580122