663 citations · 1.1k across the 9 of their papers we have counts for
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Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
Subhayan Roychoudhury, Carlo Motta, Stefano Sanvito
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conv…
Transport properties of armchair graphene nanoribbon junctions between graphene electrodes
C. Motta, D. Sánchez-Portal, M. I. Trioni
The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. Firs…
Conductance of a photochromic molecular switch with graphene leads
C. Motta, M. I. Trioni, G. P. Brivio +1
We report a full self-consistent ab initio calculation of the conductance of a diarylethene-based molecular switch with two graphene electrodes. Our result show the contributions o…