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Emergence of one-dimensional wires of free carriers in transition-metal-dichalcogenide nanostructures
Marco Gibertini, Nicola Marzari
We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures -nanoribbons, islands, and inversion domain boundaries- as a widespr…
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
G. Fisicaro, L. Genovese, O. Andreussi +2
The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the pre…
Band-like Electron Transport with Record-High Mobility in the TCNQ family
Yulia Krupskaya, Marco Gibertini, Nicola Marzari +1
In highest quality organic single-crystal field-effect transistors, electron transport occurs in the band-like regime, with the carrier mobility increasing upon lowering temperatur…
AiiDA: Automated Interactive Infrastructure and Database for Computational Science
Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini +2
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still…