Publications

Poths, P., K.chun Lai, C. Scheurer, S. Matera and K. Reuter: Kinetic restructuring of catalyst active sites: A MACE-APE study of fluxional Pd_n/MgO (n=3-11) clusters. Faraday Discussions, in press.

Gelß, P., S. Matera, R. Klein and B. Schmidt: Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators. The Journal of Chemical Physics 162 (15), 154115 (2025).

Lai, K.C., 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).

Hülser, T., 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).

Qureshi, M.U., 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).

Poths, P., 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).

Bashiri, N., 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).

Dortaj, S. 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).

Lai, K.C., 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).

Brösigke, G., 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).