"First-Principles" kinetic monte carlo simulations revisited: CO oxidation over RuO2(110). - Franziska Hess; Attila Farkas; Ari P. Seitsonen; Herbert Over (J. Comput. Chem., 2012)

Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction. - Franziska Hess (J. Comput. Chem., 2019)