Publications of Karsten Reuter
All genres
Journal Article (319)
1.
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 2.
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 3.
Journal Article
7 (6), pp. 2392 - 2404 (2024)
Factors Affecting the Electron Conductivity in Single Crystal Li7La3Zr2O12 and Li7P3S11. ACS Applied Energy Materials 4.
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 5.
Journal Article
11 (4), 2300774 (2024)
Adsorption, Single-Molecule Manipulation, and Self-Assembly of Borazine on Ag(111). Advanced Materials Interfaces 6.
Journal Article
7, pp. 161 - 171 (2024)
Metastable nickel-oxygen species modulate rate oscillations during dry reforming of methane. Nature Catalysis 7.
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 8.
Journal Article
19 (22), pp. 8323 - 8331 (2023)
Controlled Electrochemical Barrier Calculations without Potential Control. Journal of Chemical Theory and Computation 9.
Journal Article
159 (19), 194702 (2023)
Cavity formation at metal-water interfaces. The Journal of Chemical Physics 10.
Journal Article
127 (45), pp. 22060 - 22066 (2023)
Trends of Pd3Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments. The Journal of Physical Chemistry C 11.
Journal Article
16 (11), pp. 5065 - 5075 (2023)
Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering. Energy & Environmental Science 12.
Journal Article
19 (19), pp. 6796 - 6804 (2023)
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation 13.
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 14.
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 15.
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 16.
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 17.
Journal Article
159 (5), 054109 (2023)
q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 18.
Journal Article
159 (2), 024129 (2023)
A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 19.
Journal Article
9, 114 (2023)
Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 20.
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