25 citations · 33 across the 3 of their papers we have counts for
3 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…
Re-visiting the O/Cu(111) system -- When metastable surface oxides could become an issue!
Norina. A. Richter, Chang-Eun Kim, Catherine Stampfl +1
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reacti…
Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100)
Norina A. Richter, Sabrina Sicolo, Sergey V. Levchenko +2
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-fun…