203 citations · 465 across the 7 of their papers we have counts for
7 papers
Charge Transport and Conductance Switching of Redox-active Azulene Derivatives
Florian Schwarz, Michael Koch, Georg Kastlunger +4
Azulene (Az) is a non-alternating, aromatic hydrocarbon composed of a five-membered, electron-rich and a seven-membered, electron-poor ring; an electron distribution that provides…
Quantum interference in coherent tunnelling through branched molecular junctions containing ferrocene centers
Xin Zhao, Georg Kastlunger, Robert Stadler
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing ferroc…
Field-induced Conductance Switching by Charge-state Alternation in Organometallic Single-Molecule Junctions
Florian Schwarz, Georg Kastlunger, Franziska Lissel +6
Charge transport through single molecules can be influenced by the charge and spin states of redox-active metal centres placed in the transport pathway. These molecular intrinsic p…
High-Conductive Organometallic Molecular Wires with Delocalized Electron Systems Strongly Coupled to Metal Electrodes
Florian Schwarz, Georg Kastlunger, Franziska Lissel +5
Besides active, functional molecular building blocks such as diodes or switches, passive components as, e.g., molecular wires, are required to realize molecular-scale electronics.…
A density functional theory based direct comparison of coherent tunnelling and electron hopping in redox-active single molecule junctions
Georg Kastlunger, Robert Stadler
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely co…
Density functional theory based calculations of the transfer integral in a redox-active single molecule junction
Georg Kastlunger, Robert Stadler
There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions…
Charge localisation on a redox-active single molecule junction and its influence on coherent electron transport
Georg Kastlunger, Robert Stadler
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junct…