Iterative diagonalization for orbital optimization in natural orbital functional theory. - Mario Piris; Jesus M. Ugalde (J. Comput. Chem., 2009)

Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties. - Elisa Jimenez-Izal; Jon M. Matxain; Mario Piris; Jesus M. Ugalde (Comput., 2013)

DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry. - Mario Piris; Ion Mitxelena (Comput. Phys. Commun., 2021)