332 citations · 415 across the 2 of their papers we have counts for
3 papers · 1 filter
The effect of atomic-scale defects and dopants on graphene electronic structure
Rocco Martinazzo, Simone Casolo, Gian Franco Tantardini
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutiona…
Understanding adsorption of hydrogen atoms on graphene
Simone Casolo, Ole Martin Lovvik, Rocco Martinazzo +1
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic densit…
First-Principles Semiclassical Initial Value Representation Molecular Dynamics
Michele Ceotto, Sule Atahan, Sangwoo Shim +2
A method for carrying out semiclassical initial value representation calculations using first-principles molecular dynamics (FP-SC-IVR) is presented. This method can extract the fu…