Browse by Authors

2024

Werkovits, A. and Hollweger, S. and Niederreiter, M. and Risse, T. and Cartus, J.J. and Sterrer, M. and Matera, S. (2024) Kinetic Trapping of Charge-Transfer Molecules at Metal Interfaces. The Journal of Physical Chemistry C .

2023

Matera, S. and Dortaj, S. (2023) Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs–von Mises distance. Journal of Chemical Physics . ISSN Online ISSN 1089-7690 Print ISSN 0021-9606

Gelß, P. and Matera, S. and Klein, R. and Schmidt, B. (2023) Quantum Dynamics of Coupled Excitons and Phonons in Chain-Like Systems: Tensor Train Approaches and Higher-Order Propagators. J. Chem. Phys. . (Submitted)

Matera, S. and Merdon, C. and Runge, D. (2023) Reduced Basis Approach for Convection-Diffusion Equations with Non-linear Boundary Reaction Conditions. In: International Conference on Finite Volumes for Complex Applications, 30 October - 3 November 2023, Strasbourg, France.

Grosu, C. and Panosetti, C. and Merz, S. and Jakes, P. and Matera, S. and Eichel, R.A. and Granwehr, J. and Scheurer, C. (2023) Revisiting the storage capacity limit of graphite battery anodes: spontaneous lithium overintercalation at ambient pressure. PRX Energy, 2 .

Lai, King Chun and Matera, S. and Scheurer, C. and Reuter, K. (2023) A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. Journal of Chemical Physics, 159 (2). ISSN 0021-9606

2022

Gelß, P. and Klein, R. and Matera, S. and Schmidt, B. (2022) Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains. J. Chem. Phys., 156 (02). 024109.

Brösigke, G. and Jens-Uwe Repke, J.U. and Schomäcker, R. and Matera, S. (2022) The closer the better? Theoretical assessment of the impact of catalytic site separation for bifunctional core–shell catalyst particles. Chemical Engineering Journal, 446 (1).

2020

Hammerschmidt, M. and Döpking, S. and Matera, S. (2020) Field Heterogeneities and Their Impact on Photocatalysis: Combining Optical and Kinetic Monte Carlo Simulations on the Nanoscale. J. Phys. Chem. C 2020, 124, 5, 3177–3187 Publication Date:January 8, 2020 https://doi.org/10.1021/acs.jpcc.9b11469 Copyright © 2020 .

2019

Zhou, J. and Matera, S. and Pfaff, S. and Blomberg, S. and Lundgren, E. and Zetterberg, J. (2019) Combining Planar Laser-Induced Fluorescence with Stagnation Point Flows for Small Single-Crystal Model Catalysts: CO Oxidation on a Pd. Catalysts (9).

2018

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.

2017

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

2016

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

2015

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.

2014

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.

2013

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.

2012

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.

2011

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.

2010

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.

2009

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.