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...

von Arjunan, Subash
Veröffentlicht in: Journal of computational chemistry (2024)

Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene

von Calborean, Adrian
Veröffentlicht in: Journal of computational chemistry (2018)

Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes

von Vetere, Valentina
Veröffentlicht in: Journal of computational chemistry (2003)