most citedMulti-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO

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physics.comp-ph2016★ 21 cited

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…