728 citations · 2.1k across the 33 of their papers we have counts for
10 papers · 1 filter
Enlightening the atomistic mechanisms driving self-diffusion of amorphous Si during annealing
Iván Santos, Luis A. Marqués, Lourdes Pelaz +1
We have analyzed the atomic rearrangements underlying self-diffusion in amorphous Si during annealing using tight-binding molecular dynamics simulations. Two types of amorphous sam…
Effect of hydrogen on the microstructure evolution of nanocrystalline silicon
Giorgia Fugallo, Alessandro Mattoni, Luciano Colombo
We investigated the effect of dissolved hydrogen on the microstructure evolution of nanocrystalline silicon. Through molecular dynamics simulations we characterize the local and ov…
Elastic properties of hydrogenated graphene
Emiliano Cadelano, Pier Luca Palla, Stefano Giordano +1
There exist three conformers of hydrogenated graphene, referred to as chair-, boat-, or washboard-graphane. These systems have a perfect two-dimensional periodicity mapped onto the…
Reply to "Comment on Gap opening in graphene by shear strain''
Giulio Cocco, Emiliano Cadelano, Luciano Colombo
In reply to the Comment by Ramasubramaniam regarding our article [Phys. Rev. B {\bf 81}, 241412(R) (2010)] we clarify that our results are indeed valid provided that out-of-plane a…
Atomistic investigation of the poly(3-hexylthiophene) adhesion on nanostructured titania
Claudio Melis, Alessandro Mattoni, Luciano Colombo
We study the adhesion of poly(3-hexylthiophene) on nanostructured titania surface in vacuo by means of model potential molecular dynamics. We generate large scale atomistic models…
Self assembling of Poly(3-hexylthiophene) (P3HT)
Claudio Melis, Alessandro Mattoni, Luciano Colombo
We study the assembling of P3HT chains in vacuo by means of a combination of first principles density functional theory and model potential molecular dynamics. We find that, in the…