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cond-mat.mtrl-sci2023★ 11 cited
First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors
Johann Ostmeyer, Tahereh Nematiaram, Alessandro Troisi +1
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Car…
cond-mat.mtrl-sci2020
A QM/MD coupling method to model the ion-induced polarization of graphene
Joshua D Elliott, Alessandro Troisi, Paola Carbone
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The…