ROSSI , Giulia

No description

The search for the lowest potential energy configuration of nanoalloys is a challenging global optimization problem. As size increases above 100 atoms (∼1.5 nm), the optimization of the structure and, at the same time, of the chemical order of the two metal components becomes extremely challenging. Here we present an implementation of the...

No description

No description

No description

The electronic, optical, catalytic, and magnetic properties of metal nanoparticles (NPs) make them extremely interesting for biomedical applications. In this rapidly moving field, monolayer-protected gold nanoparticles emerge both as a reference system and as promising candidates for drug and gene delivery, photothermal treatment, and imaging...

No description

The interaction between polymers and biological membranes has recently gained significant interest in several research areas. On the biomedical side, dendrimers, linear polyelectrolytes, and neutral copolymers find application as drug and gene delivery agents, as biocidal agents, and as platforms for biological sensors. On the environmental...

No description

No description

No description

No description

No description

No description

The design of ligand-protected metal nanoparticles (NPs) with biomedical applications relies on the understanding, at the molecular level, of their interactions with cell membranes. Here we study, via unbiased coarse grained molecular dynamics simulations, the kinetics and the thermodynamics of the interaction between anionic ligand-protected...

The understanding of the interaction of nanoplastics with living organisms is crucial both to assess the health hazards of degraded plastics and to design functional polymer nanoparticles with biomedical applications. In this paper, we develop two coarse-grained models of everyday use polymers, polyethylene (PE) and polypropylene (PP), aimed at...

By means of a combination of atomistic and density-functional theory calculations it is shown that small changes in composition, achieved by introducing a small percentage of impurities in a matrix nanoparticle, can have drastic effects on its structure even for quite large nanoparticle sizes, containing up to a few thousand atoms. This has the...