Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 UO 2 Cl 4 and UCl 4 crystals. - Filippo Bodo; Alessandro Erba 002; Elfi Kraka; Renaldo T. Moura Jr. (J. Comput. Chem., 2024)

Assessment of DFT Functionals for Structural Determination of Lanthanide(III) Complexes Using Ligand Field Splitting. - Lucca Blois; Renaldo T. Moura Jr.; Ricardo L. Longo; Oscar L. Malta; Hermi F. Brito; Albano N. Carneiro Neto (J. Comput. Chem., 2025)

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions. - Carlos Vital dos Santos Júnior; Elfi Kraka; Renaldo T. Moura Jr. (J. Comput. Chem., 2025)