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The Journal of Chemical Physics|September 6, 2023
Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs-von Mises distanceSina Dortaj, Sebastian MateraThe Journal of Chemical Physics|February 17, 2011
Adlayer inhomogeneity without lateral interactions: rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte CarloSebastian Matera, Hakim Meskine, Karsten ReuterThe Journal of Chemical Physics|February 3, 2017
A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysisMax J Hoffmann, Felix Engelmann, Sebastian MateraThe Journal of Chemical Physics|April 21, 2025
Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagatorsPatrick Gelß, Sebastian Matera, Rupert Klein, et al.The Journal of Chemical Physics|January 16, 2022
Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trainsPatrick Gelß, Rupert Klein, Sebastian Matera, et al.The Journal of Chemical Physics|July 13, 2023
A fuzzy classification framework to identify equivalent atoms in complex materials and moleculesKing Chun Lai, Sebastian Matera, Christoph Scheurer, et al.The Journal of Chemical Physics|November 4, 2017
Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensionsJuan M Lorenzi, Thomas Stecher, Karsten Reuter, et al.Journal of Chemical Theory and Computation|June 21, 2016
Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFTStefan Ringe, Harald Oberhofer, Christoph Hille, et al.Faraday Discussions|May 1, 2026
Kinetic restructuring of catalyst active sites: a MACE-APE study of fluxional Pd<sub><i>n</i></sub>/MgO (<i>n</i> = 3-11) clustersPatricia Poths, King Chun Lai, Christoph Scheurer, et al.Physical Review Letters|March 25, 2025
Automatic Process Exploration through Machine Learning Assisted Transition State SearchesKing Chun Lai, Patricia Poths, Sebastian Matera, et al.Pageof 2