Publications of Karsten Reuter
All genres
Journal Article (346)
2019
Journal Article
, and K. Reuter: A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry 7 (4), 202 (2019).
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, , , , , , , , , , 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).
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, 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).
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, 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).
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and K. Reuter: Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis. ACS Omega 4 (2), 3370–3379 (2019).
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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).
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, S.V. Levchenko, M. Scheffler and K. Reuter: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), 2752–2759 (2019).
Journal Article
, , , K. Reuter and : Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design. Chemistry of Materials 31 (3), 969–978 (2019).
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and K. Reuter: Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics: Condensed Matter 31 (4), 044003 (2019).
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, , , , , K. Reuter and : Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme. The Journal of Chemical Physics 150 (4), 041710 (2019).
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, , K. Reuter and : Special Topic on Interfacial Electrochemistry and (Photo)electrocatalysis. The Journal of Chemical Physics 150 (4), 041401 (2019).
2018
Journal Article
, , , K. Reuter and : Strain-Promoted Reactivity of Alkyne-Containing Cycloparaphenylenes. Angewandte Chemie International Edition 57 (50), 16348–16353 (2018).
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, , , K. Reuter and : Strain-Promoted Reactivity of Alkyne-Containing Cycloparaphenylenes. Angewandte Chemie 130 (50), 1586–16591 (2018).
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, , , , K. Reuter, and : Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations. Journal of Magnetic Resonance 297, 33–41 (2018).
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, , , K. Reuter, , and : Assembly of Robust Holmium-Directed 2D Metal–Organic Coordination Complexes and Networks on the Ag(100) Surface. ACS Nano 12 (11), 11552–11560 (2018).
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, , , K. Reuter and : Response properties at the dynamic water/dichloroethane liquid–liquid interface. Molecular Physics 116 (21-22), 3409–3416 (2018).
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and K. Reuter: Making the Coupled Cluster Correlation Energy Machine-Learnable. The Journal of Physical Chemistry A 122 (30), 6343–6348 (2018).
Journal Article
, , , , , , , K. 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). Nanoscale 10 (25), 12035–12044 (2018).
Journal Article
, , , , , K. Reuter, and : Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation. The Journal of Chemical Physics 148 (24), 241701 (2018).