2 citations · 3 across the 5 of their papers we have counts for
5 papers
Unraveling the Optical Signatures of Polymeric Carbon Nitrides: Insights into Stacking-Induced Excitonic Transitions
Changbin Im, Björn Kirchhoff, Dariusz Mitoraj +4
Two-dimensional (2D) materials have attracted considerable attention due to their unique physicochemical properties and significant potential in energy-related applications. Polyme…
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…
Simulations of the Electrochemical Oxidation of Pt Nanoparticles of Various Shapes
Björn Kirchhoff, Christoph Jung, Hannes Jónsson +2
The activity and stability of a platinum nanoparticle (NP) is not only affected by its size but additionally depends on its shape. To this end, simulations can identify structure-p…
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…
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…