Results 101 to 110 of about 7,440 (255)
Advanced Energy Materials, EarlyView.Molecular dynamics simulations with machine learning potentials, combined with experiments, reveal how interlayer metals govern Li alloying and crystallization in zero‐excess lithium batteries. Mg and Zn promote solid‐solution alloy‐mediated pathways that influence Li diffusion and structural uniformity, while Bi forms ordered intermetallics with more ...
Neubi F. Xavier Jr. +10 more
wiley +1 more source
Advanced Energy Materials, EarlyView.A hexagonal tunnel‐structured MoO3 is nanoparticulated via hydrothermal synthesis followed by ball‐milling. As a positive electrode in Ca and Mg batteries, it delivers superior capacity and structural reversibility, enabling divalent cation intercalation with minimal lattice distortion and no phase transitions.
Reona Iimura +10 more
wiley +1 more source
Mechanisms of Alkali Ionic Transport in Amorphous Oxyhalides Solid State Conductors
Advanced Energy Materials, EarlyView.Large‐scale machine learning‐based molecular dynamics simulations are used to investigate isovalent amorphous oxyhalides, revealing a remarkable chemically independent ionic conductivity. A rigorous analysis of alkali residence times across different metal–anion environments identifies divalent anions as key diffusion bottlenecks.
Luca Binci +3 more
wiley +1 more source
AIChE Journal, EarlyView.Abstract Emulsion separation remains a persistent challenge in chemical and process industries due to the metastable nature of dispersed droplets. In gravity separators, the overall separation rate is governed by the formation of a densely packed zone (DPZ) of deforming and coalescing droplets that mediates between the dispersed and continuous phases ...
Andrei Zlobin +8 more
wiley +1 more source
Advanced Intelligent Discovery, EarlyView.A novel convolutional neural network architecture enables rapid, unsupervised analysis of IR spectroscopic data from DRIFTS and IRRAS. By combining synthetic data generation with parallel convolutional layers and advanced regularization, the model accurately resolves spectral features of adsorbed CO, offering real‐time insights into ceria surface ...
Mehrdad Jalali +5 more
wiley +1 more source
Formation of Gallium Monofluoride in the Coordination Sphere of Nickel
Angewandte Chemie, EarlyView.The elusive gas‐phase species gallium monofluoride forms selectively in the coordination sphere of a nickel(II) centre as a product of C(sp3)–F bond activation, with a weakly coordinating anion as the fluorine source. The herein reported gallium monofluoride ligand acts as a very strong σ‐donor ligand at nickel and serves as a fluorine donor towards ...
Johannes Stephan +6 more
wiley +2 more sources
FACES OF AN INTEGER POLYHEDRON [PDF]
Proceedings of the National Academy of Sciences, 1967 openaire +3 more sources
Cell Segmentation Beyond 2D—A Review of the State‐of‐the‐Art
Advanced Intelligent Discovery, EarlyView.Cell segmentation underpins many biological image analysis tasks, yet most deep learning methods remain limited to 2D despite the inherently 3D nature of cellular processes. This review surveys segmentation approaches beyond 2D, comparing 2.5D and fully 3D methods, analyzing 31 models and 32 volumetric datasets, and introducing a unified reference ...
Fabian Schmeisser +6 more
wiley +1 more source
Angewandte Chemie, EarlyView.A critical step, dry reforming of methane (DRM) converts biogas into useful syngas. Yet trace H2S in biogas rapidly poisons DRM catalysts, limiting practical use. We developed a robust Pt/CeO2 catalyst sustaining DRM activity via CO2‐induced reverse lattice oxygen spillover in H2S‐rich environments.
Jun Liu +11 more
wiley +2 more sources
Harnessing Machine Learning to Understand and Design Disordered Solids
Advanced Intelligent Discovery, EarlyView.This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley +1 more source