Results 201 to 210 of about 522,455 (311)

Domain oriented universal machine learning potential enables fast exploration of chemical space of battery electrolytes. [PDF]

Nat Commun
Wang F, Tang YH, Ma ZB, Jin YC, Cheng J.
europepmc   +1 more source

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Construction of PANoptosis-Inhibiting Carbonized Polymer Dots via Machine Learning Potential for Mitigating Chemodrug-Induced Nephrotoxicity. [PDF]

Adv Sci (Weinh)
Liu X, Zhang J, Yan X, Li N, Dong YC, Wang Z, Li D, Du Y, Wang H.   +8 more
europepmc   +1 more source

An Experimental High‐Throughput Approach for the Screening of Hard Magnet Materials

Advanced Engineering Materials, EarlyView.
An entire workflow for the high‐throughput characterization and analysis of compositionally graded magnetic films is presented. Characterization protocols, data management tools and data analysis approaches are illustrated with test case Sm(Fe, V)12 based films.
William Rigaut, Pierre Le Berre, Hamdi Jaballah, Lukas Fink, Victor Poline, Richard Haettel, Stéphane Grenier, Gilbert Chahine, Ewen Bellec, Guillaume Buatier, Wilfried Hortschitz, Santa Pile, Thomas Schrefl, Nils Blanc, Yuan Hong, Thibaut Devillers, Nora M. Dempsey   +16 more
wiley   +1 more source

The interlocking process in molecular machines explained by a combined approach: the nudged elastic band method and machine learning potential. [PDF]

Chem Sci
Peña-Zarate L, Vela A, Tiburcio J.
europepmc   +1 more source

Microstructure Reconstruction in Battery Electrodes Using Machine Learning Based on Low‐Voltage Focused Ion Beam–Scanning Electron Microscopy Tomography Images

Advanced Engineering Materials, EarlyView.
Low‐voltage FIB‐SEM tomography combined with a image preprocessing pipeline improves phase contrast and enables reliable machine‐learning segmentation of conductive networks in lithium‐ion battery electrodes. Structural descriptors are extracted from segmented images, done semimanually and automated, and compared.
Lisa Beran, Vincent Nebel, Dominik Perius, Kshitij Kumar, Yannis Heim, Laura Bies, Tobias Kraus   +6 more
wiley   +1 more source

Correction to "Machine Learning Potential Analysis of Structural Transition in Cu and Ag Nanoparticles: From Icosahedral to Face-Centered Cubic". [PDF]

J Chem Theory Comput
Yang Y, Han J, Viñes F, Illas F.
europepmc   +1 more source

Influence of Geometric Design on Mechanical Performance of Auxetic Metastructure

Advanced Engineering Materials, EarlyView.
Strategic geometric reinforcement transforms auxetic performance. This study evaluates 3D‐printed arrowhead metastructures, revealing that a modified design with local ring reinforcement suppresses premature failure to achieve superior energy absorption and structural efficiency.
Muhammad Gulzari, Supharoek Sornsomrit, Muhammad Ayaz Akbar, Stephan Rudykh   +3 more
wiley   +1 more source

Decoding local framework dynamics in the ultra-small pore MOF MIL-120(Al) CO₂ adsorbent using machine-learning potential. [PDF]

Nat Commun
Fan D, Oliveira FL, Bonakala S, Wahiduzzaman M, Maurin G.   +4 more
europepmc   +1 more source

A Dislocation Perspective on Strength and Toughness in Ceramics

Advanced Engineering Materials, EarlyView.
Dislocations in ceramics enjoy a long but yet under‐appreciated history. The three research waves for dislocations in ceramics highlight the topic evolution over the last 90 years. This review focuses on the impact of dislocation on strength and toughness in ceramics.
Xufei Fang
wiley   +1 more source