Publications of Karsten Reuter
All genres
Journal Article (318)
2024
Journal Article
7 (6), pp. 2392 - 2404 (2024)
Factors Affecting the Electron Conductivity in Single Crystal Li7La3Zr2O12 and Li7P3S11. ACS Applied Energy Materials
Journal Article
128 (13), pp. 5524 - 5531 (2024)
Converging Divergent Paths: Constant Charge vs Constant Potential Energetics in Computational Electrochemistry. The Journal of Physical Chemistry C
Journal Article
18 (19), pp. 12503 - 12511 (2024)
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS Nano
Journal Article
7, pp. 161 - 171 (2024)
Metastable nickel-oxygen species modulate rate oscillations during dry reforming of methane. Nature Catalysis
Journal Article
11 (4), 2300774 (2024)
Adsorption, Single-Molecule Manipulation, and Self-Assembly of Borazine on Ag(111). Advanced Materials Interfaces
Journal Article
146 (11), pp. 7698 - 7707 (2024)
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 2023
Journal Article
19 (22), pp. 8323 - 8331 (2023)
Controlled Electrochemical Barrier Calculations without Potential Control. Journal of Chemical Theory and Computation
Journal Article
19 (23), pp. 8815 - 8825 (2023)
Ab Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions. Journal of Chemical Theory and Computation
Journal Article
14 (18), pp. 4913 - 4922 (2023)
Physics-inspired machine learning of localized intensive properties. Chemical Science
Journal Article
13 (18), pp. 12074 - 12081 (2023)
First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O2 Adsorption at the Electrified Metal/Water Interface. ACS Catalysis
Journal Article
130 (15), 156901 (2023)
Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface. Physical Review Letters
Journal Article
25 (33), p. 22538 - 22538 (2023)
Correction: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics
Journal Article
159 (19), 194702 (2023)
Cavity formation at metal-water interfaces. The Journal of Chemical Physics
Journal Article
159 (12), 124801 (2023)
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics
Journal Article
158 (23), 234103 (2023)
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function. The Journal of Chemical Physics
Journal Article
9, 114 (2023)
Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials
Journal Article
159 (2), 024129 (2023)
A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics
Journal Article
127 (35), pp. 17599 - 17608 (2023)
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
Journal Article
13 (9), pp. 5780 - 5786 (2023)
Electroreduction of CO2 in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile. ACS Catalysis
Journal Article
6 (2), pp. 112 - 121 (2023)
Exploring catalytic reaction networks with machine learning. Nature Catalysis