21 citations · 21 across the 3 of their papers we have counts for
3 papers
Kinetic trapping of charge-transfer molecules at metal interfaces
Anna Werkovits, Simon B Hollweger, Max Niederreiter +5
Despite the common expectation that conjugated organic molecules on metals tend to adsorb in a flat-lying wetting layer, several recent studies have found strong indications for co…
A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis
Max J. Hoffmann, Felix Engelmann, Sebastian Matera
Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of r…
Towards a first-principles chemical engineering: Transport limitations and bistability in in situ CO oxidation at RuO2(110)
Sebastian Matera, Karsten Reuter
We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction…