Publications of Karsten Reuter
All genres
Journal Article (344)
2019
Journal Article
, , and Karsten Reuter: Knowledge discovery through chemical space networks: the case of organic electronics.
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, , , Hagen-Henrik Kowalski, Christian Carbogno, , Karsten Reuter, Matthias Scheffler and : Optimizations of the eigensolvers in the ELPA library.
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, , , , , , , , , , Karsten Reuter and : Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium.
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, , Karsten Reuter and : Special Topic on Interfacial Electrochemistry and (Photo)electrocatalysis.
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, and Karsten Reuter: Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities.
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and Karsten Reuter: Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis.
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and Karsten Reuter: Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene.
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and Karsten Reuter: Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches.
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, and Karsten Reuter: Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers.
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, and Karsten Reuter: Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces.
2018
Journal Article
, , , , and Karsten Reuter: Infrared Reflection–Absorption Spectroscopy and Density Functional Theory Investigations of Ultrathin ZnO Films Formed on Ag(111).
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, , , , , , Karsten Reuter, , , , and : The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states.
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, , , Karsten Reuter, and : Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach.
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, , , , Karsten Reuter and : Atomic scale switches based on self-assembled surface magic clusters.
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, , , , Karsten Reuter, and : Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations.
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, , , , , Karsten Reuter, and : Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation.
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, , , , , , , Karsten Reuter, and : Remote functionalization in surface-assisted dehalogenation by conformational mechanics: organometallic self-assembly of 3,3′,5,5′-tetrabromo-2,2′,4,4′,6,6′-hexafluorobiphenyl on Ag(111).
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, , , Karsten Reuter and : Response properties at the dynamic water/dichloroethane liquid–liquid interface.
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, , Karsten Reuter and : Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons.
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and Karsten Reuter: Making the Coupled Cluster Correlation Energy Machine-Learnable.