Publikationen von Karsten Reuter
Alle Typen
Zeitschriftenartikel (318)
1.
Zeitschriftenartikel
128 (13), S. 5524 - 5531 (2024)
Converging Divergent Paths: Constant Charge vs Constant Potential Energetics in Computational Electrochemistry. The Journal of Physical Chemistry C 2.
Zeitschriftenartikel
7 (6), S. 2392 - 2404 (2024)
Factors Affecting the Electron Conductivity in Single Crystal Li7La3Zr2O12 and Li7P3S11. ACS Applied Energy Materials 3.
Zeitschriftenartikel
146 (11), S. 7698 - 7707 (2024)
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 4.
Zeitschriftenartikel
11 (4), 2300774 (2024)
Adsorption, Single-Molecule Manipulation, and Self-Assembly of Borazine on Ag(111). Advanced Materials Interfaces 5.
Zeitschriftenartikel
7, S. 161 - 171 (2024)
Metastable nickel-oxygen species modulate rate oscillations during dry reforming of methane. Nature Catalysis 6.
Zeitschriftenartikel
19 (23), S. 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 7.
Zeitschriftenartikel
19 (22), S. 8323 - 8331 (2023)
Controlled Electrochemical Barrier Calculations without Potential Control. Journal of Chemical Theory and Computation 8.
Zeitschriftenartikel
159 (19), 194702 (2023)
Cavity formation at metal-water interfaces. The Journal of Chemical Physics 9.
Zeitschriftenartikel
127 (45), S. 22060 - 22066 (2023)
Trends of Pd3Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments. The Journal of Physical Chemistry C 10.
Zeitschriftenartikel
16 (11), S. 5065 - 5075 (2023)
Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering. Energy & Environmental Science 11.
Zeitschriftenartikel
19 (19), S. 6796 - 6804 (2023)
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation 12.
Zeitschriftenartikel
159 (12), 124801 (2023)
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 13.
Zeitschriftenartikel
13 (18), S. 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 14.
Zeitschriftenartikel
25 (33), S. 22538 - 22538 (2023)
Correction: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 15.
Zeitschriftenartikel
127 (35), S. 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 16.
Zeitschriftenartikel
159 (5), 054109 (2023)
q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 17.
Zeitschriftenartikel
159 (2), 024129 (2023)
A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 18.
Zeitschriftenartikel
9, 114 (2023)
Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 19.
Zeitschriftenartikel
158 (23), 234103 (2023)
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function. The Journal of Chemical Physics 20.
Zeitschriftenartikel
14 (18), S. 4913 - 4922 (2023)
Physics-inspired machine learning of localized intensive properties. Chemical Science