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Carbon Based Nanostructures

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We study structural properties (electronics, energetics, etc.) of graphene and nanographenes in the presence of atomic–size defects such as adsorbed atoms and carbon atom vacancies, with the help of density functional methods and correlated wavefunction techniques.

Recent works in the field comprise:

Collaborations: L. Hornekaer, X. Tielens, R. Larciprete, S. Lizzit, M. I. Trioni

Classical & Quantum reaction dynamics at surfaces

Quantum transport

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We investigate charge and energy transport in the quantum regime, e.g. electron transport through nanojunctions and exciton dynamics in organic polymers, with the help of Green’s function based and time–dependent wavefunction methods. Some recent works are

Collaborations: I. Burghardt, K.H. Hughes, M. I. Trioni, D. Ceresoli

Dynamics and decoherence in complex environments