28 citations · 42 across the 7 of their papers we have counts for
8 papers
On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis
Björn Kirchhoff, Elvar Örn Jónsson, Timo Jacob +1
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calc…
Structure and optical properties of polymeric carbon nitrides from atomistic simulations
Changbin Im, Björn Kirchhoff, Igor Krivtsov +3
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization s…
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…