27 citations · 60 across the 6 of their papers we have counts for
4 papers · 1 filter
Discovering structural, electronic and excitonic properties of bulk, nanostructured and doped C3N4 in diamond- and graphitic-like phases
Da Chen, Pietro Andreozzi, Giulia Frigerio +3
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correcti…
Multi-scale modeling of folic acid-functionalized TiO nanoparticles for active targeting of tumor cells
Edoardo Donadoni, Paulo Siani, Giulia Frigerio +1
Strategies based on the active targeting of tumor cells are emerging as smart and efficient nanomedical procedures. Folic acid (FA) is a vitamin and a well-established tumor target…
Parametrization of the Fe-Owater cross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4 nanoparticle of realistic size
Paulo Siani, Enrico Bianchetti, Hongsheng Liu +1
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical…
Insight into the interface between FeO(001) surface and water overlayers through multiscale molecular dynamics simulations
Hongsheng Liu, Enrico Bianchetti, Paulo Siani +1
In this work we investigate the FeO(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-fun…