Research interests

  • stochastic methods/data analysis, surrogate modeling
  • multiscale modeling
  • atomistic continuum coupling
  • (kinetic) Monte Carlo simulations
  • heterogeneous (photo-/electro-) catalysis
  • charge transport

Research Units in UniSysCat

Dr. Sebastian Matera
Fritz Haber Institute of the MPI
Theory Department
Faradayweg 4–6
14195 Berlin
 +49 30 8413 4838

Publications (selection)

J. E. Sutton, J. M. Lorenzi, J. T. Krogel, Q. Xiong, S.Pannala, S. Matera, A. Savara, Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2, ACS Catalysis 2018, 8(6), 5002-5016.

S. Döpking, C.P. Plaisance, D. Strobusch, K. Reuter, C. Scheurer, S. Matera, Addressing Global Uncertainty and Sensitivity in First-Principles Based Microkinetic Models by an Adaptive Sparse Grid Approach, The Journal of Chemical Physics 2018, 148, 034102.

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

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

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

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

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

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

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

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