Publications of Karsten Reuter
All genres
Journal Article (345)
2021
Journal Article
, , , K. Reuter and : Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations. The Journal of Physical Chemistry Letters 12 (38), 9353–9359 (2021).
Journal Article
H. Türk, F. Schmidt, T. Götsch, F. Girgsdies, A. Hammud, D. Ivanov, , , , K. Reuter, R. Schlögl, A. Knop-Gericke, C. Scheurer and T. Lunkenbein: Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells. Advanced Materials Interfaces 8 (18), 2100967 (2021).
Journal Article
, , , , , K. Reuter and : Surface-Mediated Ring-Opening and Porphyrin Deconstruction via Conformational Distortion. Journal of the American Chemical Society 143 (37), 15131–15138 (2021).
Journal Article
, , , , , , S. Wengert, , , K. Reuter, and C. Scheurer: Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte. Advanced Energy Materials 11 (26), 2100707 (2021).
Journal Article
N. Hörmann and K. Reuter: Thermodynamic cyclic voltammograms: peak positions and shapes. Journal of Physics: Condensed Matter 33 (26), 264004 (2021).
Journal Article
, , , , , , , , , K. Reuter, , , and : Real-Time Multiscale Monitoring and Tailoring of Graphene Growth on Liquid Copper. ACS Nano 15 (6), 9638–9648 (2021).
Journal Article
, , K. Chen, J. Margraf, and K. Reuter: Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2. ACS Catalysis 11 (13), 7906–7914 (2021).
Journal Article
and K. Reuter: Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research 54 (12), 2741–2749 (2021).
Journal Article
, , , and K. Reuter: Active discovery of organic semiconductors. Nature Communications 12, 2422 (2021).
Journal Article
, , , , K. Reuter, and : Zeolite-Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites. Angewandte Chemie International Edition 60 (17), 9301–9305 (2021).
Journal Article
, , , , K. Reuter, and : Zeolite-Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites. Angewandte Chemie 60 (17), 9387–9391 (2021).
Journal Article
, , , , , , T. Götsch, , , , , D. Egger, C. Scheurer, K. Reuter and : True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity. ACS Catalysis 11 (8), 4920–4928 (2021).
Journal Article
, , K. Reuter and J. Margraf: Data-efficient machine learning for molecular crystal structure prediction. Chemical Science 12 (12), 4536–4546 (2021).
Journal Article
N. Hörmann and K. Reuter: Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions. Journal of Chemical Theory and Computation 17 (3), 1782–1794 (2021).
Journal Article
, and K. Reuter: Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity. ACS Catalysis 11 (2), 734–742 (2021).
Journal Article
and K. Reuter: Pure non-local machine-learned density functional theory for electron correlation. Nature Communications 12, 344 (2021).
Journal Article
T. Götsch, H. Türk, F. Schmidt, , , R. Schlögl, K. Reuter, , A. Knop-Gericke, C. Scheurer and T. Lunkenbein: Visualizing the Atomic Structure Between YSZ and LSM: An Interface Stabilized by Complexions? ECS Transactions 103 (1), 1331–1337 (2021).
2020
Journal Article
, , K. Reuter and : Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation 16 (12), 7431–7443 (2020).
Journal Article
, K. Reuter and : Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), 13729–13736 (2020).
Journal Article
, , , , , , , , , , , , and K. Reuter: IrO2 Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020).