126 citations · 353 across the 7 of their papers we have counts for
7 papers
Fluctuation driven height reduction of crosslinked polymer brushes
M. Lang, M. Hoffmann, M. Werner +2
We study the changes in the conformations of brushes upon the addition of crosslinks between the chains using the bond fluctuation model. The Flory-Rehner model applied to uni-axia…
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…
Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling
S. Matera, S. Blomberg, M. J. Hoffmann +4
We use multi-scale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating dens…
Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO
Max J. Hoffmann, Matthias Scheffler, Karsten Reuter
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crys…
kmos: A lattice kinetic Monte Carlo framework
M. J. Hoffmann, S. Matera, K. Reuter
Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where site-specific…
In situ X-ray photoelectron spectroscopy of model catalysts: At the edge of the gap
S. Blomberg, M. J. Hoffmann, J. Gustafson +8
We present a High-Pressure X-ray Photoelectron Spectroscopy (HP-XPS) and first-principles kinetic Monte Carlo study addressing the nature of the active surface in CO oxidation over…
CO oxidation on Pd(100) vs. PdO(sqrt5xsqrt5)R27^o: First-Principles Kinetic Phase Diagrams and Bistability Conditions
Max J. Hoffmann, Karsten Reuter
We present first-principles kinetic Monte Carlo (1p-kMC) simulations addressing the CO oxidation reaction at Pd(100) for gas-phase conditions ranging from ultra-high vacuum (UHV) t…