Publications of Karsten Reuter
All genres
Journal Article (316)
Journal Article
8 (2), pp. 599 - 606 (2019)
Atomically Dispersed Asymmetric Cu–B Pair on 2D Carbon Nitride Synergistically Boosts the Conversion of CO into C2 Products. Journal of Materials Chemistry A
Journal Article
123 (36), pp. 22299 - 22310 (2019)
Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces. The Journal of Physical Chemistry C
Journal Article
15 (8), pp. 4516 - 4525 (2019)
Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn–Sham Method. Journal of Chemical Theory and Computation
Journal Article
2 (8), pp. 659 - 670 (2019)
First-Principles Based Multiscale Modeling of Heterogeneous Catalysis. Nature Catalysis
Journal Article
36 (2), pp. 699 - 717 (2019)
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics
Journal Article
85, pp. 167 - 177 (2019)
Optimizations of the eigensolvers in the ELPA library. Parallel Computing
Journal Article
150 (24), 244116 (2019)
Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities. The Journal of Chemical Physics
Journal Article
9 (6), pp. 4944 - 4950 (2019)
Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers. ACS Catalysis
Journal Article
10 (9), pp. 2264 - 2269 (2019)
Multi-Ion Conduction in Li3OCl Glass Electrolytes. The Journal of Physical Chemistry Letters
Journal Article
9 (15), 1803795 (2019)
Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium. Advanced Energy Materials
Journal Article
7 (4), 202 (2019)
A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry
Journal Article
123 (13), pp. 8101 - 8111 (2019)
The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry C
Journal Article
123 (13), pp. 8287 - 8303 (2019)
Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces. Journal of Physical Chemistry C
Journal Article
25 (4), 87 (2019)
Knowledge discovery through chemical space networks: the case of organic electronics. Journal of Molecular Modeling
Journal Article
15 (3), pp. 1705 - 1718 (2019)
Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework. Journal of Chemical Theory and Computation
Journal Article
4 (2), pp. 3370 - 3379 (2019)
Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis. ACS Omega
Journal Article
150 (7), 074104 (2019)
Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches. The Journal of Chemical Physics
Journal Article
9 (4), pp. 2752 - 2759 (2019)
Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis
Journal Article
31 (3), pp. 969 - 978 (2019)
Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design. Chemistry of Materials
Journal Article
31 (4), 044003 (2019)
Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics: Condensed Matter