74 citations · 208 across the 18 of their papers we have counts for
5 papers · 1 filter
'pySNOW': a Python Suite for the NanO-World
Sofia Zinzani, Gilberto Nardi, Giacomo Becatti +4
In computational materials science, numerical simulations are indispensable tools for revealing atomic-scale processes. For building blocks of the nanoworld, such as nanoparticles…
A rational framework to estimate the chiroptical activity of [6]Helicene Derivatives
Mirko Vanzan, Susanna Bertuletti, Belen Bazan +5
Helicenes are a class of molecules potentially suitable in several technological applications with intrinsic structural chirality which makes them interesting scaffolds for chiropt…
Machine-learnt potential highlights melting and freezing of aluminium nanoparticles
Davide Alimonti, Francesca Baletto
We investigated the complete thermodynamic cycle of aluminium nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11000 ato…
Ethanol chemisorption on core-shell Pt-nanoparticles: an ab-initio study
Vagner A. Rigo, Caetano R. Miranda, Francesca Baletto
By means of ab-initio calculations, we have investigated the chemisorption paroperties of ethanol onto segregating binary nanoalloys. We select nanostructures with icosahedral shap…
O adsorption trends on small supported PtNi clusters
Lauro Oliver Paz-Borbon, Francesca Baletto
We present a systematic analysis of molecular oxygen (O) adsorption trends on bimetallic PtNi clusters and their monometallic counterparts supported on MgO(100), by means of pe…