Hammerschmidt, M., Döpking, S., Burger, S., & Matera, S. (2017). Field Heterogeneities and their Impact on Photocatalysis: Combining optical and kinetic Monte Carlo Simulations on the Nanoscale.  Technical report, ZIB, Takustr.7, 14195 Berlin, 2017. URL:

Lorenzi, J. M., Stecher, T., Reuter, K., & Matera, S. (2017). Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions. The Journal of Chemical Physics, 147(16), 164106

Sinstein, M., Scheurer, C., Matera, S., Blum, V., Reuter, K., & Oberhofer, H. (2017). Efficient Implicit Solvation Method for Full Potential DFT. Journal of Chemical Theory and Computation,

Döpking, S., & Matera, S. (2017). Error propagation in first-principles kinetic Monte Carlo simulation. Chemical Physics Letters, 674, 28-32.

Gelß, P., Klus, S., Matera, S., & Schütte, C. (2017). Nearest-neighbor interaction systems in the tensor-train format. Journal of Computational Physics, 341, 140-162.

Hoffmann, M. J., Engelmann, F., & Matera, S. (2017). A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis. The Journal of Chemical Physics, 146(4), 044118.

Ringe, S., Oberhofer, H., Hille, C., Matera, S., & Reuter, K. (2016). Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT. Journal of chemical theory and computation, 12(8), 4052-4066

Lorenzi, J.M., Matera, S. , & Reuter, K. (2016), Synergistic inhibition of oxide formation in oxidation catalysis: A first-principles kinetic Monte Carlo study of NO+CO oxidation at Pd(100), ACS Catalysis, 6(8), 5191–5197

Gelß, P., Matera, S., & Schütte, Ch. (2016). Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model. Journal of Computational Physics 314(1),  489-502

Matera, S., Blomberg, S., Hoffmann, M. J., Zetterberg, J., Gustafson, J., Lundgren, E., & Reuter, K. (2015). Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling. ACS Catalysis, 5(8), 4514-4518.

Matera, S., Maestri, M., Cuoci, A., & Reuter, K. (2014). Predictive-quality surface reaction chemistry in real reactor models: Integrating first-principles kinetic Monte Carlo simulations into computational fluid dynamics. ACS Catalysis, 4(11), 4081-4092.

Hoffmann, M. J., Matera, S., & Reuter, K. (2014). kmos: a lattice kinetic Monte Carlo framework. Computer Physics Communications, 185(7), 2138-2150.

Blomberg, S., Hoffmann, M. J., ..., S. Matera, ... & Lundgren, E. (2013). In situ x-ray photoelectron spectroscopy of model catalysts: At the edge of the gap. Physical review letters, 110(11), 117601.

Matera, S., & Reuter, K. (2012). When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies. Journal of Catalysis, 295, 261-268.

Matera, S., Meskine, H., & Reuter, K. (2011). Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2 (110) with first-principles kinetic Monte Carlo. The Journal of chemical physics, 134(6), 064713.

Matera, S., & Reuter, K. (2010). Transport limitations and bistability for in situ CO oxidation at RuO 2 (110): First-principles based multiscale modeling. Physical Review B, 82(8), 085446.

Matera, S., & Reuter, K. (2009). First-principles approach to heat and mass transfer effects in model catalyst studies. Catalysis letters, 133(1-2), 156-159.

Meskine, H., Matera, S., Scheffler, M., Reuter, K., & Metiu, H. (2009). Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science, 603(10), 1724-1730.