4 citations · 4 across the 4 of their papers we have counts for
4 papers
Mapping the influence of symmetry breaking in structure-property relationships of ABO perovskites
Panupol Untarabut, Sylvian Cadars, Fabien Pascale +5
Perovskite oxides have emerged as an important class of material with promising energy applications owing to their compositional and structural flexibility, which enables stabiliza…
Synergistic Effects of Phosphorus Doping and Oxygen Vacancies on Formaldehyde Oxidation over CeO(111): A First Principles Investigation
Tarek Ayadi, Mourad Debbichi, Michael Badawi +3
Using a combination of static and dynamic density functional theory simulations, we systematically investigated how phosphorus doping and oxygen vacancies on the CeO(111) surfa…
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
Basile Herzog, Mauricio Chagas da Silva, Bastien Casier +5
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of a…
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids
Bastien Casier, Mauricio Chagas da Silva, Michael Badawi +4
Nowadays, the coupling of electronic structure and machine learning techniques serves as a powerful tool to predict chemical and physical properties of a broad range of systems. Wi…