Publications of Sebastian Matera

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

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

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

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

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

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

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

G. Brösigke, J.-U. Repke, R. Schomäcker and S. Matera: 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).

S. Matera, H. Meskine and K. Reuter: 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).

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

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

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

S. Matera, C. Merdon and D. Runge: 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. (Eds.): E. Franck, J. Fuhrmann, V. Michel-Dansac, and L. Navoret. (Springer Proceedings in Mathematics & Statistics, Vol. 432). Springer, Cham, 335–343 (2023).

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

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