61 citations · 267 across the 18 of their papers we have counts for
3 papers · 2 filters
Adsorption and dissociation of diatomic molecules in monolayer -MoSe
Raúl Bombín, Maite Alducin, Iñaki Juaristi
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorptio…
O on Ag(110): A puzzle for exchange-correlation functionals
Ivor Lončarić, Maite Alducin, J. Iñaki Juaristi
Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another e…
Insights into the Coadsorption and Reactivity of O and CO on Ru(0001) and Their Coverage Dependence
Auguste Tetenoire, J. Iñaki Juaristi, Maite Alducin
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML…