Publications of Karsten Reuter
All genres
Journal Article (348)
2023
Journal Article
R. Dupuy, , C. Richter, , F. Trinter, T. Buttersack, , , U. Hergenhahn, , B. Winter, K. Reuter and H. Bluhm: Correction: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 25 (33), 22538–22538 (2023).
Journal Article
T. Eggert, N. Hörmann and K. Reuter: Cavity formation at metal-water interfaces. The Journal of Chemical Physics 159 (19), 194702 (2023).
Journal Article
, S. Wengert, , H. Heenen, K. Reuter, and : wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 159 (12), 124801 (2023).
Journal Article
H. Jung, L. Sauerland, S. Stocker, K. Reuter and J. Margraf: Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 9, 114 (2023).
Journal Article
K.C. Lai, S. Matera, C. Scheurer and K. Reuter: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 159 (2), 024129 (2023).
Journal Article
Y. Lee, J. Timmermann, C. Panosetti, C. Scheurer and K. 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. The Journal of Physical Chemistry C 127 (35), 17599–17608 (2023).
Journal Article
, , , , J. Filser, N. Hörmann, K. Reuter and : Electroreduction of CO2 in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile. ACS Catalysis 13 (9), 5780–5786 (2023).
Journal Article
J. Margraf, , C. Scheurer and K. Reuter: Exploring catalytic reaction networks with machine learning. Nature Catalysis 6 (2), 112–121 (2023).
Journal Article
S. Stocker, H. Jung, , C.F. Goldsmith, K. Reuter and J. Margraf: Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation 19 (19), 6796–6804 (2023).
Journal Article
O.V. Vinogradova, K. Reuter and V.J. Bukas: Trends of Pd3Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments. The Journal of Physical Chemistry C 127 (45), 22060–22066 (2023).
Journal Article
M. Vondrák, K. Reuter and J. Margraf: q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 159 (5), 054109 (2023).
Journal Article
, , , , , , K. Reuter, and : Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering. Energy & Environmental Science 16 (11), 5065–5075 (2023).
2022
Journal Article
S. Beinlich, N. Hörmann and K. Reuter: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), 6143–6148 (2022).
Journal Article
K. Chen, C. Kunkel, K. Reuter and J. Margraf: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), 147–157 (2022).
Journal Article
, , , K. Reuter and : Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), 7907–7917 (2022).
Journal Article
R. Dupuy, , C. Richter, , F. Trinter, T. Buttersack, , , U. Hergenhahn, , B. Winter, K. Reuter and H. Bluhm: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 24 (8), 4796–4808 (2022).
Journal Article
F. Felsen, K. Reuter and C. Scheurer: A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal 433 (1), 134121 (2022).