Publications of Karsten Reuter
All genres
Journal Article (343)
2023
Journal Article
Jung, Hyunwook, Lena Sauerland, Sina Stocker, Karsten Reuter and Johannes Margraf: Machine-learning driven global optimization of surface adsorbate geometries.
Journal Article
Lai, King Chun, Sebastian Matera, Christoph Scheurer and Karsten Reuter: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules.
Journal Article
Lee, Yonghyuk, Jakob Timmermann, Chiara Panosetti, Christoph Scheurer and Karsten Reuter: Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO2(100)-c(2 × 2) Reconstruction and (410) Vicinal.
Journal Article
, , , , Jakob Filser, Nicolas Hörmann, Karsten Reuter and : Electroreduction of CO2 in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile.
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Margraf, Johannes, , Christoph Scheurer and Karsten Reuter: Exploring catalytic reaction networks with machine learning.
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Stocker, Sina, Hyunwook Jung, , Claude Franklin Goldsmith, Karsten Reuter and Johannes Margraf: Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration.
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Vinogradova, Olga V., Karsten Reuter and Vanessa Jane Bukas: Trends of Pd3Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments.
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Vondrák, Martin, Karsten Reuter and Johannes Margraf: q-pac: A Python package for machine learned charge equilibration models.
Journal Article
, , , , , , Karsten Reuter, and : Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering.
2022
Journal Article
, Tianwei He, , Karsten Reuter, and : Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective.
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Beinlich, Simeon, Nicolas Hörmann and Karsten Reuter: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes?
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, Wenbin Xu, , , , , , , , Karsten Reuter, and : Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis.
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Chen, Ke, Christian Kunkel, Karsten Reuter and Johannes Margraf: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening.
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, , , Karsten Reuter and : Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts.
Journal Article
Dupuy, Remi, , Clemens Richter, , Florian Trinter, Tillmann Buttersack, , , U. Hergenhahn, , Bernd Winter, Karsten Reuter and Hendrik Bluhm: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface.
Journal Article
Felsen, Frederic, Karsten Reuter and Christoph Scheurer: A model-free sparse approximation approach to robust formal reaction kinetics.
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, Karsten Reuter and : Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes.
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Gao, Hao, , , , , , , , Hendrik Heenen, , and Karsten Reuter: Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height.
Journal Article
Keller, Elisabeth, Theodoros Tsatsoulis, Karsten Reuter and Johannes Margraf: Regularized second-order correlation methods for extended systems.
Journal Article
, , , Karsten Reuter, and : Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides.