Description of excited states in [Re(Imidazole)(CO)3(Phen)]+ including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach. - Maria Fumanal; Chantal Daniel (J. Comput. Chem., 2016)

On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds. - Sergi Vela; Maria Fumanal; Jordi Ribas-Ariño; Vincent Robert (J. Comput. Chem., 2016)

Computational Assessment of MLCT versus MC Stabilities in First-to-Third-Row d6 Pseudo-Octahedral Transition Metal Complexes. - Aymerick Batlogg; Maria Fumanal (J. Comput. Chem., 2019)

Excited-State Reactivity of [Mn(im)(CO)3(phen)]+: A Structural Exploration. - Maria Fumanal; Yu Harabuchi; Etienne Gindensperger; Satoshi Maeda; Chantal Daniel (J. Comput. Chem., 2019)