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Electronic and optical properties of doped TiO2 by many-body perturbation theory
Michael O. Atambo, Daniele Varsano, Andrea Ferretti +4
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO, hence an accurate theoretical description of the ele…
Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability
Giulia Avvisati, Claudia Cardoso, Daniele Varsano +3
We report an advanced organic spin-interface architecture with magnetic remanence at room temperature, constituted by metal phthalocyanine molecules magnetically coupled with Co la…
Interaction-driven giant orbital magnetic moments in carbon nanotubes
Joshua O. Island, Marvin Ostermann, Lee Aspitarte +5
Carbon nanotubes continue to be model systems for studies of confinement and interactions. This is particularly true in the case of so-called "ultra-clean" carbon nanotube devices…
Role of Quantum-Confinement in Anatase Nanosheets
Daniele Varsano, Giacomo Giorgi, Koichi Yamashita +1
Despite most of the applications of anatase nanostructures rely on photoexcited charge processes, yet profound theoretical understanding of fundamental related properties is lackin…
Theoretical S1 <- S0 absorption energies of the anionic forms of oxyluciferin by Variational Monte Carlo and Many Body Green's Function Theory
Emanuele Coccia, Daniele Varsano, Leonardo Guidoni
The structures of three negatively charged forms (anionic keto-1 and enol-1, dianonic enol-2) of oxyluciferin (OxyLuc), which are the most probable emitters responsible for the fir…
FePc Adsorption on the Moiré Superstructure of Graphene Intercalated with a Co Layer
Giulia Avvisati, Simone Lisi, Pierluigi Gargiani +8
The moiré superstructure of graphene grown on metals can drive the assembly of molecular architectures, as iron-phthalocyanine (FePc) molecules, allowing for the production of arti…