199 citations
- Centre National de la Recherche ScientifiqueFR49 papers
- Université Grenoble AlpesFR47 papers
- Institut polytechnique de GrenobleFR40 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR18 papers
- Institut de Recherche sur les Lois Fondamentales de l'UniversFR11 papers
- CEA Paris-SaclayFR10 papers
- Institut NéelFR10 papers
- Laboratoire de Physique des 2 Infinis Irène Joliot-CurieFR10 papers
- Université Paris-SaclayFR10 papers
- Institut de Physique des 2 Infinis de LyonFR9 papers
- Institut National de Physique Nucléaire et de Physique des ParticulesFR8 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di Milano BicoccaIT7 papers
69 papers
Molecular-based coordination polymer as reversible and precise acetonitrile electro-optical readout
Esther Resines-Urien, Enrique Burzurí, Estefania Fernandez-Bartolome +5
Efficient detection of harmful organic volatile compounds is a major health and environmental need in industrialized societies. Tailor-made metal-organic frameworks and other coord…
Exploration of the hysteresis of martensite-austenite transition in bulk \b{eta}-Cu-Zn-Al single crystals
O. Goisot, H. vanLandeghem, R. Haettel +4
Improvement of functional and structural fatigue endurance for applications of ferroelastic materials requires an optimization of their composition. A strategy for finding alloy co…
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
Sebastiaan P. Huber, Michail Minotakis, Marnik Bercx +7
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, w…
aLLoyM: A large language model for alloy phase diagram prediction
Yuna Oikawa, Guillaume Deffrennes, Taichi Abe +2
Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifica…
Benchmarking total energies with Hund's J terms in Hubbard-corrected spin-crossover chemistry
Lórien MacEnulty, João Paulo Almeida de Mendonça, Roberta Poloni +1
The effect of the Hund's J terms in various DFT+U+J corrections to semi-local spin-density functional theory is assessed for a series of four octahedrally coordinated Fe(II) spin-c…
Active Learning for Predicting the Enthalpy of Mixing inBinary Liquids Based on Ab Initio Molecular Dynamics
Quentin Bizot, Ryo Tamura, Guillaume Deffrennes
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise inte…