6 citations · 9 across the 4 of their papers we have counts for
4 papers
In-Silico Characterization of Nanoparticle Catalysts
Björn Kirchhoff, Christoph Jung, Daniel Gaissmaier +3
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from…
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…
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…