74 citations · 208 across the 18 of their papers we have counts for
20 papers
'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…
Strong light-matter interactions in hybrid polaritonic systems
Ben Johns, Andrea Schirato, Federico Toffoletti +12
Strong light-matter coupling gives rise to polaritons - hybrid excitations whose mixed photonic and matter character enables control over optical, electronic and chemical propertie…
Bridging Structure and Activity in Nanocatalysts via Machine Learning and Global Structure Representations
Sofia Zinzani, Francesca Baletto, Kevin Rossi
Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machi…
Morphological stability of Au-metal nanosatellites
Sofia Zinzani, Robert M. Jones, Mirko Vanzan +1
Hybrid metallic nanoalloys combining plasmonic and catalytic metals are essential for developing advanced photocatalysts. A promising design called core-satellites comprises a sphe…
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…
Modelling Pulsed Deposition of Nanoparticles into films
Giacomo becatti, Francesca Baletto
We propose a numerical tool to mimic the pulsed deposition of nanoparticles, a technique used to fabricate thin films from the deposition of nanoparticles upon a substrate. We empl…
Effects of a surrounding environment during the coalescence of AuPd nanoparticles
Sofia Zinzani, Francesca Baletto
It is far well accepted that the morphology of nanoparticles and nanoalloys is of paramount importance to understand their properties. Furthemore, the morphology depends on the gro…
Data-driven simulation and characterisation of gold nanoparticle melting
Claudio Zeni, Kevin Rossi, Theodore Pavloudis +4
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields,…
A universal signature in the melting of metallic nanoparticles
L. Delgado-Callico, K. Rossi, R. Pinto-Miles +2
Characterizing the melting behaviour of monometallic nanoparticles is a great challenge from both the experimental and the theoretical point of view. To this end, we disclose a uni…
On Machine Learning Force Fields for Metallic Nanoparticles
Claudio Zeni, Kevin Rossi, Aldo Glielmo +1
Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on…
A genomic characterization of metallic nanoparticles
Kevin Rossi, Gian Giacomo Asara, Francesca Baletto
With a focus on platinum nanoparticles of different sizes (diameter of 1-9 nm) and shapes, we sequence their geometrical genome by recording the relative occurrence of all the non…
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…
Building machine learning force fields for nanoclusters
Claudio Zeni, Kevin Rossi, Aldo Glielmo +4
We assess Gaussian process (GP) regression as a technique to model interatomic forces in metal nanoclusters by analysing the performance of 2-body, 3-body and many-body kernel func…
Size dependent rearrangements in monometallic clusters
Kevin Rossi, YeeYee Soon, Luca Pavan +1
Morphology and its stability are essential features to address physicochemical properties of metallic nanoparticles. By means of Molecular Dynamics based simulations we show a comp…
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…
Topological effects in magnetic platinum nano-particles
Cono Di Paola, Roberto D'Agosta, Francesca Baletto
The magnetic properties of platinum nano-particles ranging in size from a few to up 300 atoms are investigated through first-principle calculations. It is found that the total magn…
Metallic nanoparticles meet Metadynamics
Luca Pavan, Kevin Rossi, Francesca Baletto
We show how standard Metadynamics coupled with classical Molecular Dynamics can be successfully ap- plied to sample the configurational and free energy space of metallic and bimeta…
Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite
Luca Pavan, Cono Di Paola, Francesca Baletto
Based on first-principles simulations, the structural stability and magnetic uniformity of Pt13 nanoparticles encapsulated in a NaY zeolite were investigated. Among 50 stable isome…
Finite temperature dynamics of anionic water trimers
J. M. Finn, F. Baletto
Utilising Car-Parrinello molecular dynamics simulations, the finite temperature behaviour of water trimers, (H2O)3, in both neutral and anionic frameworks, has been investigated. A…