Repository: Freie Universität Berlin, Math Department

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Number of items: 17.

Article

Döpking, S. and Plaisance, C.P. and Strobusch, D. and Reuter, K. and Scheurer, C. and Matera, S. (2018) Addressing Global Uncertainty and Sensitivity in First-Principles Based Microkinetic Models by an Adaptive Sparse Grid Approach. AIP The Journal of Chemical Physics, 148 (3).

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

Gelß, P. and Klus, S. and Matera, S. and Schütte, Ch. (2017) Nearest-neighbor interaction systems in the tensor-train format. Journal of Computational Physics, 341 . pp. 140-162. ISSN 0021-9991

Hoffmann, M. J. and Engelmann, F. and Matera, S. (2017) A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis. The Journal of Chemical Physics, 146 (044118). ISSN 00219606

Lorenzi, J. M. and Matera, S. and 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). pp. 5191-5197. ISSN 2155-5435

Gelß, P. and Matera, S. and Schütte, Ch. (2016) Solving the master equation without kinetic Monte Carlo: tensor train approximations for a CO oxidation model. Journal of Computational Physics, 314 . pp. 489-502. ISSN 0021-9991

Ring, S. and Oberhofer, H. and Hille, C. and Matera, S. and 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). pp. 4052-4066. ISSN 1549-9618

Lorenzi, Juan M. and Matera, S. and Reuter, K. (2016) A first-principles kinetic Monte Carlo study of NO+ CO oxidation at Pd(100). ACS Catalysis, 6 (8). pp. 5191-5197. ISSN 2155-5435

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

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

Matera, S. and Maestri, M. and Cuoci, A. and 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). pp. 4081-4092.

Blomberg, S. and Hoffmann, M. and Gustafson, J. and Martin, N. M. and Fernandes, V. R. and Borg, A. and Liu, Z. and Chang, R. and Matera, S. and Reuter, K. and Lundgren, E. (2013) In Situ X-Ray Photoelectron Spectroscopy of Model Catalysts: At the Edge of the Gap. Physical Review Letters, 110 (11). p. 117601.

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

Matera, S. and Meskine, H. and 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. and 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. and Reuter, K. (2009) First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies. Catalysis letters, 133 (1-2). pp. 156-159. ISSN 1011-372X

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

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