203 citations · 1.1k across the 30 of their papers we have counts for
31 papers
Stability of destructive interference antiresonances in electron transport through graphene nanostructures
A. Valli, T. Fabian, F. Libisch +1
We investigate the stability of destructive quantum interference (DQI) in electron transport through graphene nanostructures connected to source and drain electrodes. The fingerpri…
Strongly correlated physics in organic open-shell quantum systems
G. Gandus, A. Jayaraj, D. Passerone +3
Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore good candidates…
Electrode effects on the observability of destructive quantum interference in single-molecule junctions
O. Sengul, A. Valli, R. Stadler
Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence…
Smart local orbitals for efficient calculations within density functional theory and beyond
G. Gandus, A. Valli, D. Passerone +1
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high nume…
A Density Functional Theory Based Electron Transport Study of Coherent Tunneling Through Cyclic Molecules Containing Ru and Os as Redox Active Centers
Xin Zhao, Robert Stadler
In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru…
A Density Functional Theory based study of Electron Transport Through Ferrocene Compounds with Different Anchor Groups in Different Adsorption Configurations of A STM-setup
Xin Zhao, Robert Stadler
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate compounds containing a ferrocene moi…