Publications of Karsten Reuter
All genres
Journal Article (316)
Journal Article
6 (2), pp. 112 - 121 (2023)
Exploring catalytic reaction networks with machine learning. Nature Catalysis
Journal Article
9 (36), 2204684 (2022)
Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science
Journal Article
13, 7504 (2022)
Green synthesis of propylene oxide directly from propane. Nature Communications
Journal Article
7 (12), pp. 991 - 1009 (2022)
Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials
Journal Article
34 (21), pp. 9455 - 9467 (2022)
Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials
Journal Article
14 (19), e202200300 (2022)
Sr Surface Enrichment in Solid Oxide Cells – Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations. ChemCatChem
Journal Article
12 (17), 2950 (2022)
Tackling Structural Complexity in Li2 S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials
Journal Article
126 (33), pp. 14116 - 14124 (2022)
Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis. The Journal of Physical Chemistry C
Journal Article
12 (17), 2912 (2022)
Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping. Nanomaterials
Journal Article
12 (16), pp. 10506 - 10513 (2022)
Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions. ACS Catalysis
Journal Article
2 (7), pp. 443 - 450 (2022)
Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nature Computational Science
Journal Article
18 (7), pp. 4586 - 4593 (2022)
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation
Journal Article
12 (13), pp. 7907 - 7917 (2022)
Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis
Journal Article
122 (12), pp. 10777 - 10820 (2022)
Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews
Journal Article
12 (10), pp. 6143 - 6148 (2022)
Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis
Journal Article
15 (10), e202200015 (2022)
Epitaxial Core-Shell Oxide Nanoparticles: First-Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution. ChemSusChem
Journal Article
1 (2), pp. 147 - 157 (2022)
Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery
Journal Article
433 (1), 134121 (2022)
A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal
Journal Article
2 (3), pp. 613 - 622 (2022)
Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au
Journal Article
3 (1), 015032 (2022)
Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology