28 citations · 42 across the 7 of their papers we have counts for
3 papers · 1 filter
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…
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…