554 citations · 690 across the 5 of their papers we have counts for
5 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Quantification of finite-temperature effects on adsorption geometries of -conjugated molecules
G. Mercurio, R. J. Maurer, W. Liu +8
The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density fu…
On the role of physisorption states in molecular scattering: A semi-local density-functional theory study on O2/Ag(111)
I. Goikoetxea, J. Meyer, J. I. Juaristi +2
We simulate the scattering of O from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semi-local density-fu…
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…