Fritz Haber Institute Departments Theory Department Research Groups Multiscale Modeling from Electrons to the Reactor Publications Publications Publications at the Fritz Haber Institute 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) MPG.PuRe DOI publisher-version Selected publications from other institutionsHammerschmidt, Martin, et al. "Field Heterogeneities and Their Impact on Photocatalysis: Combining Optical and Kinetic Monte Carlo Simulations on the Nanoscale." The Journal of Physical Chemistry C 124.5 (2020): 3177-3187. Matera, S., Schneider, W. F., Heyden, A., & Savara, A. (2019). Progress in accurate chemical kinetic modeling, simulations, and parameter estimation for heterogeneous catalysis. ACS Catalysis, 9(8), 6624-6647. Döpking, S., Plaisance, C. P., Strobusch, D., Reuter, K., Scheurer, C., & Matera, S. (2018). Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach. The Journal of chemical physics, 148(3), 034102. Sutton, J. E., Lorenzi, J. M., Krogel, J. T., Xiong, Q., Pannala, S., Matera, S., & Savara, A. (2018). Electrons to reactors multiscale modeling: catalytic CO oxidation over RuO2. ACS Catalysis, 8(6), 5002-5016. Döpking, S., & Matera, S. (2017). Error propagation in first-principles kinetic Monte Carlo simulation. Chemical Physics Letters, 674, 28-32. Gelß, P., Matera, S., & Schütte, C. (2016). Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model. Journal of Computational Physics, 314, 489-502. Matera, S., Blomberg, S., Hoffmann, M. J., Zetterberg, J., Gustafson, J., Lundgren, E., & Reuter, K. (2015). Evidence for the active phase of heterogeneous catalysts through in situ reaction product imaging and multiscale modeling. ACS Catalysis, 5(8), 4514-4518. Hoffmann, M. J., Matera, S., & Reuter, K. (2014). kmos: A lattice kinetic Monte Carlo framework. Computer Physics Communications, 185(7), 2138-2150. Matera, S., Maestri, M., Cuoci, A., & 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), 4081-4092.