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cond-mat.mtrl-sci2021
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…
physics.chem-ph2021
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…