554 citations · 828 across the 6 of their papers we have counts for
5 papers · 1 filter
Molecular Tuning of the Magnetic Response in Organic Semiconductors
Erik R. McNellis, Sam Schott, Henning Sirringhaus +1
The tunability of high-mobility organic semi-conductors (OSCs) holds great promise for molecular spintronics. In this study, we show this extreme variability - and therefore potent…
Tuning the effective spin-orbit coupling in molecular semiconductors
Sam Schott, Erik R. McNellis, Christian B. Nielsen +7
The control of spins and spin to charge conversion in organics requires understanding the molecular spin-orbit coupling (SOC), and a means to tune its strength. However, quantifyin…
Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): Characterizing the role of spacer groups
Erik R. McNellis, Christopher Bronner, Jorg Meyer +3
We present large-scale density-functional theory (DFT) calculations and temperature programmed desorption measurements to characterize the structural, energetic and vibrational pro…
Azobenzene at Coinage Metal Surfaces: The Role of Dispersive van der Waals Interactions
Erik McNellis, Jorg Meyer, Karsten Reuter
We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azo…
Stabilizing a Molecular Switch at Solid Surfaces: A Density-Functional Theory Study of Azobenzene at Cu(111), Ag(111), and Au(111)
Erik McNellis, Jorg Meyer, Abbas Dehghan Baghi +1
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From th…