201 citations · 623 across the 26 of their papers we have counts for
26 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…
Metastable Monolayer Formation through a Connector Structure
Simon B. Hollweger, Anna Werkovits, Oliver T. Hofmann
The intentional growth of metastable surface structures of organic molecules adsorbed on inorganic substrates is a challenging task. It is usually unclear which kinetic mechanism l…
Kinetic trapping of charge-transfer molecules at metal interfaces
Anna Werkovits, Simon B Hollweger, Max Niederreiter +5
Despite the common expectation that conjugated organic molecules on metals tend to adsorb in a flat-lying wetting layer, several recent studies have found strong indications for co…
Adsorption configurations of Co-phthalocyanine on In2O3(111)
Margareta Wagner, Fabio Calcinelli, Andreas Jeindl +3
Indium oxide offers optical transparency paired with electric conductivity, a combination required in many optoelectronic applications. The most-stable In2O3(111) surface has a lar…
The impact of static distortion waves on superlubricity
Lukas Hörmann, Johannes J. Cartus, Oliver T. Hofmann
Friction is a major source of energy loss in mechanical devices. This energy loss may be minimized by creating interfaces with extremely reduced friction, i.e. superlubricity. Conv…
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl +2
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin fil…