Vorträge und Posterpräsentationen (ohne Tagungsband-Eintrag):
F. Libisch:
"Tackling Molecule-Surface Interactions Using Embedding Methods";
Vortrag: Eingeladener Seminarvortrag RWTH Aachen,
RWTH Aachen (eingeladen);
19.12.2013.
Kurzfassung englisch:
Quantum mechanical embedding methods allow for the theoretical description of problems that cannot be
tackled with one single ab‐initio method. Embedding methods solve this problem by combining the advantages of
different methods: a system of interest is partitioned into different parts, each described by a suitable method.
We present two applications: the dissociation of oxygen molecules by an aluminum surface, and the
hot‐electron mediated dissociation of hydrogen on a gold surface. For both cases we compare to experimental results.
Erstellt aus der Publikationsdatenbank der Technischen Universität Wien.