Publications of Sebastian Matera

Lai, K. C.; Poths, P.; Matera, S.; Scheurer, C.; Reuter, K.: Automatic Process Exploration through Machine Learning Assisted Transition State Searches. Physical Review Letters 134 (9), 096201 (2025)

Hülser, T.; Kreitz, B.; Goldsmith, C. F.; Matera, S.: Multilevel on-the-fly sparse grids for coupling coarse-grained and high fidelity models in heterogeneous catalysis. Computers and Chemical Engineering 194, 108922 (2025)

Qureshi, M. U.; Matera, S.; Runge, D.; Merdon, C.; Fuhrmann, J.; Repke, J.-U.; Brösigke, G.: Reduced order CFD modeling approach based on the asymptotic expansion-An application for heterogeneous catalytic systems. Chemical Engineering Journal 504, 158684 (2025)

Poths, P.; Lai, K. C.; Cannizzaro, F.; Scheurer, C.; Matera, S.; Reuter, K.: ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales. ACS Catalysis 15 (1), pp. 514 - 522 (2025)

Bashiri, N.; Brösigke, G.; Gioria, E.; Schmidt, J.; Konrad, M.; Oliveira, R. L.; Geske, M.; Rosowski, F.; Matera, S.; Schomäcker, R. et al.; Thomas, A.; Repke, J.-U.: Core-Shell catalyst particles for tandem catalysis: An experimental/numerical approach towards optimal design. Chemical Engineering Journal 495, 153080 (2024)

Dortaj, S.; Matera, S.: Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs-von Mises distance. The Journal of Chemical Physics 159 (9), 094110 (2023)

Lai, K. C.; Matera, S.; Scheurer, C.; Reuter, K.: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 159 (2), 024129 (2023)

Brösigke, G.; Repke, J.-U.; Schomäcker, R.; Matera, S.: The closer the better? Theoretical assessment of the impact of catalytic site separation for bifunctional core-shell catalyst particles. Chemical Engineering Journal 446 (1), 136891 (2022)

Matera, S.; Meskine, H.; Reuter, K.: 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, 064713 (2011)

Matera, S.; Reuter, K.: Transport limitations and bistability for in situ CO oxidation at RuO₂(110): First-principles based multiscale modeling. Physical Review B 82 (08), 085446 (2010)

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

Meskine, H.; Matera, S.; Scheffler, M.; Reuter, K.; Metiu, H.: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), pp. 1724 - 1730 (2009)

Matera, S.; Merdon, C.; Runge, D.: Reduced Basis Approach for Convection-Diffusion Equations with Non-linear Boundary Reaction Conditions. In: Finite Volumes for Complex Applications X-Volume 1, Elliptic and Parabolic Problems, Vol. 432, pp. 335 - 343 (Eds. Franck, E.; Fuhrmann, J.; Michel-Dansac, V.; Navoret, L.). 10th International Symposium on Finite Volumes for Complex Applications (FVCA10 2023), Strasbourg, France, October 30, 2023 - November 03, 2023. Springer, Cham (2023)

Matera, S.: Beyond Rate-Determining Steps: Global Sensitivity Analysis for First Principles Kinetic Models. Workshop, KMC as a Tool for Understanding Catalytic Function, Berlin, Germany (2023)

Matera, S.: Bridging Between Electronic Structure and Continuum Scales for Heterogeneous Catalysis. Workshop on Continuum Modeling in Energy Applications, Eindhoven, The Netherlands (2023)

Matera, S.: From Electrons to the Reactor: Multiscale Modeling for Heterogeneous Catalysis. Seminar, Laboratoire de Chimie Physique Matière et Rayonnement, Sorbonne Université, Paris, France (2022)

Matera, S.: Multilevel Adaptive Sparse Grids for Parametric Stochastic Models. SIAM Annual Meeting (AN22), Pittsburgh, PA, USA (2022)

Matera, S.: Multilevel Kinetic Monte Carlo Simulation for Charge Transport. SIAM-MS21: SIAM Conference on Mathematical Aspects of Materials Science, Online Event (2021)

Döpking, S.: Error aware analysis of multi-scale reactivity models for chemical surface reactions. Dissertation, Freie Universität, Berlin (2022)

Matera, S.: A First-Principles Based Multiscale Approach from the Electronic to the Continuum Regime: CO Oxidation at RuO2(110). Dissertation, Technische Universität Berlin, Berlin (2010)