28 citations · 42 across the 7 of their papers we have counts for
5 papers · 1 filter
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen Doped Graphene
Björn Kirchhoff, Aleksei Ivanov, Egill Skúlason +3
Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt…
The modular Atom Probe Concept
Patrick Stender, Helena Solodenko, Andreas Weigel +9
Atomic probe tomography (APT), based on the work of Erwin Mueller, is able to generate three-dimensional chemical maps in atomic resolution. The required instruments for APT have e…
Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations
Björn Kirchhoff, Elvar Örn Jónsson, Asmus Ougaard Dohn +2
The scattering-adapted flexible inner region ensemble separator (SAFIRES) is a partitioning scheme designed to divide a simulation cell into two regions to be treated with differen…
Thermodynamic Description of Interfaces applying the 2PT method on ReaxFF Molecular Dynamics simulations
Christoph Karsten Jung, Laura Braunwarth, Andrey Sinyavskiy +1
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the Rea…
Surface states influence in the conductance spectra of Co adsorbed on Cu(111)
Marcos S. Tacca, Timo Jacob, Edith C. Goldberg
We calculate the conductance spectra of a Co atom adsorbed on Cu(111), considering the Co orbitals within a correlated multiple configurations model interacting through the su…