Publications of Karsten Reuter
All genres
Journal Article (319)
2020
Journal Article
, , , , , K. Reuter and : Size-Extensive Molecular Machine Learning with Global Representations. ChemSystemsChem 2 (4), e1900052 (2020).
Journal Article
, , , K. Reuter and : Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of Chemical Theory and Computation 16 (4), 2181–2191 (2020).
Journal Article
, , , , , K. Reuter, and : Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Scientific Data 7 (1), 58 (2020).
2019
Journal Article
, K. Reuter and : Atomically Dispersed Asymmetric Cu–B Pair on 2D Carbon Nitride Synergistically Boosts the Conversion of CO into C2 Products. Journal of Materials Chemistry A 8 (2), 599–606 (2019).
Journal Article
, and K. Reuter: Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces. The Journal of Physical Chemistry C 123 (36), 22299–22310 (2019).
Journal Article
, , K. Reuter, and : 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 15 (8), 4516–4525 (2019).
Journal Article
, , and K. Reuter: First-Principles Based Multiscale Modeling of Heterogeneous Catalysis. Nature Catalysis 2 (8), 659–670 (2019).
Journal Article
, , , C. Carbogno, , , , , , , , , , , , , , , , , , , , K. Reuter, , , , M. Scheffler, , , D. Simoes Brambila, and : Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), 699–717 (2019).
Journal Article
, , , H.-H. Kowalski, C. Carbogno, , K. Reuter, M. Scheffler and : Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, 167–177 (2019).
Journal Article
, and K. Reuter: Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities. The Journal of Chemical Physics 150 (24), 244116 (2019).
Journal Article
, and K. Reuter: Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers. ACS Catalysis 9 (6), 4944–4950 (2019).
Journal Article
, , , K. Reuter and : Multi-Ion Conduction in Li3OCl Glass Electrolytes. The Journal of Physical Chemistry Letters 10 (9), 2264–2269 (2019).
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, , , , , , , , , , K. Reuter and : Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium. Advanced Energy Materials 9 (15), 1803795 (2019).
Journal Article
, and K. Reuter: A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry 7 (4), 202 (2019).
Journal Article
, , , , , , , , , , K. Reuter and : The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry C 123 (13), 8101–8111 (2019).
Journal Article
, and K. Reuter: Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces. Journal of Physical Chemistry C 123 (13), 8287–8303 (2019).
Journal Article
, , and K. Reuter: Knowledge discovery through chemical space networks: the case of organic electronics. Journal of Molecular Modeling 25 (4), 87 (2019).
Journal Article
, K. Reuter and : Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework. Journal of Chemical Theory and Computation 15 (3), 1705–1718 (2019).
Journal Article
and K. Reuter: Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis. ACS Omega 4 (2), 3370–3379 (2019).
Journal Article
and K. Reuter: 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 150 (7), 074104 (2019).