Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids. - Bastien Casier; Mauricio Chagas da Silva; Michael Badawi; Fabien Pascale; Tomás Bucko; Sébastien Lebègue; Dario Rocca (J. Comput. Chem., 2021)

Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. - Fabien Pascale; Philippe D'Arco; Sébastien Lebègue; Roberto Dovesi (J. Comput. Chem., 2024)