Publications by authors named "Sebastian Matera"

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Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators.
Patrick Gelß, Sebastian Matera, Rupert Klein, Burkhard Schmidt

J Chem Phys· April 2025

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Automatic Process Exploration through Machine Learning Assisted Transition State Searches.
King Chun Lai, Patricia Poths, Sebastian Matera, Christoph Scheurer, Karsten Reuter

Phys Rev Lett· March 2025

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Kinetic Trapping of Charge-Transfer Molecules at Metal Interfaces.
Anna Werkovits, Simon B Hollweger, Max Niederreiter, Thomas Risse, Johannes J Cartus, Sebastian Matera

J Phys Chem C Nanomater Interfaces· February 2024

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Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs-von Mises distance.
Sina Dortaj, Sebastian Matera

J Chem Phys· September 2023

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A fuzzy classification framework to identify equivalent atoms in complex materials and molecules.
King Chun Lai, Sebastian Matera, Christoph Scheurer, Karsten Reuter

J Chem Phys· July 2023

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Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains.
Patrick Gelß, Rupert Klein, Sebastian Matera, Burkhard Schmidt

J Chem Phys· January 2022

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Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach.
Sandra Döpking, Craig P Plaisance, Daniel Strobusch, Karsten Reuter, Christoph Scheurer, Sebastian Matera

J Chem Phys· January 2018

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Efficient Implicit Solvation Method for Full Potential DFT.
Markus Sinstein, Christoph Scheurer, Sebastian Matera, Volker Blum, Karsten Reuter

J Chem Theory Comput· November 2017

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Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions.
Juan M Lorenzi, Thomas Stecher, Karsten Reuter, Sebastian Matera

J Chem Phys· October 2017

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A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis.
Max J Hoffmann, Felix Engelmann, Sebastian Matera

J Chem Phys· January 2017

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Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.
Stefan Ringe, Harald Oberhofer, Christoph Hille, Sebastian Matera, Karsten Reuter

J Chem Theory Comput· August 2016

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Adlayer inhomogeneity without lateral interactions: rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo.
Sebastian Matera, Hakim Meskine, Karsten Reuter

J Chem Phys· February 2011

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