From the 15 of 444 papers with an AI index.
55 citations
- Centre National de la Recherche ScientifiqueFR318 papers
- Université Paris CitéFR184 papers
- Université Paris-SaclayFR151 papers
- Université Paris Sciences et LettresFR126 papers
- Aix-Marseille UniversitéFR113 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR108 papers
- CEA Paris-SaclayFR104 papers
- University of OxfordGB100 papers
- University of EdinburghGB99 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di BolognaIT97 papers
- University College LondonGB96 papers
- Institut d'Astrophysique de ParisFR95 papers
13 papers · 1 filter
A coupled fully kinetic hydrogen transport and ductile phase-field fracture framework for modeling hydrogen embrittlement
Abdelrahman Hussein, Yann Charles, Jukka Kömi +1
The paper presents a computational framework that couples a kinetic model of hydrogen transport with a geometric phase‑field method for ductile fracture, enabling simulation of hyd…
Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
The Hamiltonian-Adaptive Resolution Simulation (H-AdResS) method allows to combine atomistic and particle-based coarse-grained models in a single simulation box, which makes it ver…
Optimizing spin-based terahertz emission from magnetic heterostructures
Francesco Foggetti, Francesco Cosco, Peter M. Oppeneer +4
Terahertz radiation pulses can be generated efficiently through femtosecond laser excitation of a ferromagnetic/nonmagnetic heterostructure, wherein an ultrafast laser-induced spin…
Partially reactive force field for the UiO-66 metal-organic framework
Akanksha Nawani, Rocio Semino
UiO-66 is the most widely studied metal-organic framework (MOF), on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its st…
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
Emilio Méndez, Rocio Semino
Zn(imidazolate) metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have inves…
Geometry-Based Neural-Network Prediction of Electron Localization Function Topology in Dense Hydrogen
Xiaoyu Wang, Miriam Marqués, Sergio Gómez +3
We develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-str…