Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes. - Valentina Vetere; Pascale Maldivi; Carlo Adamo (J. Comput. Chem., 2003)

Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene. - Adrian Calborean; Cristian Morari; Pascale Maldivi (J. Comput. Chem., 2018)

Investigating the interplay between charge transfer and CO2 insertion in the adsorption of a NiFe catalyst for CO2 electroreduction on a graphite support through DFT computational approaches. - Subash Arjunan; Joshua M. Sims; Carole Duboc; Pascale Maldivi; Anne Milet (J. Comput. Chem., 2024)