53 citations · 57 across the 4 of their papers we have counts for
4 papers
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…
Comparative study of structural and electronic properties of GaSe and InSe polytypes
Juliana Srour, Michael Badawi, Fouad El Haj Hassan +1
Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via fir…