Results 161 to 170 of about 27,193 (261)
Advanced Intelligent Discovery, EarlyView.The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy +8 more
wiley +1 more source
Novel Integrated Technology of Pixelized Inorganic Scintillator Wafers for X-Rays and Neutron Detection. [PDF]
MoleculesSokolov PS +11 more
europepmc +1 more source
Autonomous AI‐Driven Design for Skin Product Formulations
Advanced Intelligent Discovery, EarlyView.This review presents a comprehensive closed‐loop framework for autonomous skin product formulation design. By integrating artificial intelligence‐driven experiment selection with automated multi‐tiered assays, the approach shifts development from trial‐and‐error to intelligent optimisation.
Yu Zhang +5 more
wiley +1 more source
Angewandte Chemie, EarlyView.Despite its promise for producing metastable materials, the mechanisms underlying solid‐state microwave synthesis remain poorly understood. By combining in situ thermography with x‐ray diffraction and solid‐state NMR, this study uncovers a surprising order–disorder–order reaction pathway during the microwave synthesis of the Li1.1Mn0.9O1.9F0.1${\rm Li ...
Erick A. Lawrence +8 more
wiley +2 more sources
Violation of detailed balance in non-equilibrium magnons observed by inelastic neutron scattering. [PDF]
Nat CommunHua C +5 more
europepmc +1 more source
Advanced Intelligent Discovery, EarlyView.Machine learning serves as a central engine for the intelligent characterization of two‐dimensional materials by integrating multimodal techniques, including optical microscopy, spectroscopy, electron microscopy, and scanning probe microscopy (SPM). This unified framework enables automated, high‐throughput, and quantitative extraction of structural ...
Zhi‐Long Cao, Jia‐Xu Yan
wiley +1 more source
Chelation Drives Surface Substitution in Hybrid‐MXenes
Angewandte Chemie, EarlyView.We demonstrate ethylenediamine‐derived bidentate binding on Ti3C2 by controlled deprotonation of ─NH2 groups during reaction with Ti3C2Br2. XRD, XPS, ssNMR, STEM, DFT, and INS confirm the bidentate coordination and the superior stability of chelating modes, while AIMD reveals proton transfer and new surface imine–Ti bonding mode.
Vikash Khokhar +13 more
wiley +2 more sources
Enhancing Superexchange through Frontier Orbital Engineering in a van der Waals Metal-Organic Magnet. [PDF]
Chem MaterPitcairn J +9 more
europepmc +1 more source
Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
Advanced Intelligent Systems, EarlyView.Artificial intelligence is transforming the discovery of functional materials by linking synthesis, characterization, simulation, and design in unified workflows. Advances in machine learning, autonomous experimentation, and foundation models are accelerating innovation across energy, electronics, and biomedicine, while revealing new frontiers for ...
Cristiano Malica +38 more
wiley +1 more source
Angewandte Chemie, EarlyView.In this work, we establish a direct correlation between internal compactness and particle architectural stability, identifying it as a key descriptor of cathode structural integrity. Simultaneously, the capacity contribution and compensation mechanism of ARR are resolved, revealing that the extent of irreversible capacity loss is governed by both the ...
Yizhen Huang +24 more
wiley +2 more sources