Articles with public access mandates - Karsten ReuterLearn more
Not available anywhere: 28
Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols
C Gahl, R Schmidt, D Brete, ER McNellis, W Freyer, R Carley, K Reuter, ...
Journal of the American Chemical Society 132 (6), 1831-1838, 2010
Mandates: German Research Foundation
Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte
A Auer, M Andersen, EM Wernig, NG Hörmann, N Buller, K Reuter, ...
Nature Catalysis 3 (10), 797-803, 2020
Mandates: Austrian Science Fund, German Research Foundation
Human-and machine-centred designs of molecules and materials for sustainability and decarbonization
J Peng, D Schwalbe-Koda, K Akkiraju, T Xie, L Giordano, Y Yu, CJ Eom, ...
Nature Reviews Materials 7 (12), 991-1009, 2022
Mandates: US Department of Energy
Adsorption enthalpies for catalysis modeling through machine-learned descriptors
M Andersen, K Reuter
Accounts of Chemical Research 54 (12), 2741-2749, 2021
Mandates: Danish National Research Foundation, European Commission
Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers
D Opalka, C Scheurer, K Reuter
ACS Catalysis 9 (6), 4944-4950, 2019
Mandates: Federal Ministry of Education and Research, Germany
Intricacies of DFT+ U, not only in a numeric atom centered orbital framework
M Kick, K Reuter, H Oberhofer
Journal of chemical theory and computation 15 (3), 1705-1718, 2019
Mandates: German Research Foundation
Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2
H Li, Y Liu, K Chen, JT Margraf, Y Li, K Reuter
ACS Catalysis 11 (13), 7906-7914, 2021
Mandates: National Natural Science Foundation of China, German Research Foundation …
Efficient implicit solvation method for full potential DFT
M Sinstein, C Scheurer, S Matera, V Blum, K Reuter, H Oberhofer
Journal of Chemical Theory and Computation 13 (11), 5582-5603, 2017
Mandates: German Research Foundation
Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts
H Li, K Reuter
ACS catalysis 10 (20), 11814-11821, 2020
Mandates: German Research Foundation
Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields
M Greiner, E Elts, J Schneider, K Reuter, H Briesen
Journal of crystal growth 405, 122-130, 2014
Mandates: German Research Foundation
Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations
SS Köcher, PPM Schleker, MF Graf, RA Eichel, K Reuter, J Granwehr, ...
Journal of magnetic resonance 297, 33-41, 2018
Mandates: Leibniz Association, Federal Ministry of Education and Research, Germany
Knowledge discovery through chemical space networks: the case of organic electronics
C Kunkel, C Schober, H Oberhofer, K Reuter
Journal of molecular modeling 25 (4), 87, 2019
Mandates: German Research Foundation
Unlocking the performance of ternary metal (hydro) oxide amorphous catalysts via data-driven active-site engineering
D Zhang, H Li, H Lu, Z Yin, Z Fusco, A Riaz, K Reuter, K Catchpole, ...
Energy & Environmental Science 16 (11), 5065-5075, 2023
Mandates: Australian Research Council, Federal Ministry of Education and Research, Germany
Efficient calculation of microscopic dissolution rate constants: The aspirin–water interface
J Schneider, K Reuter
The Journal of Physical Chemistry Letters 5 (21), 3859-3862, 2014
Mandates: German Research Foundation
Broken symmetry of an adsorbed molecular switch determined by scanning tunneling spectroscopy.
TG Gopakumar, T Davran‐Candan, J Bahrenburg, RJ Maurer, F Temps, ...
Angewandte Chemie International Edition 52 (42), 2013
Mandates: German Research Foundation
Surface-mediated ring-opening and porphyrin deconstruction via conformational distortion
F Bischoff, A Riss, GS Michelitsch, J Ducke, JV Barth, K Reuter, ...
Journal of the American Chemical Society 143 (37), 15131-15138, 2021
Mandates: German Research Foundation, European Commission
CO 2-Activation by size-selected tantalum cluster cations (Ta 1–16+): thermalization governing reaction selectivity
N Levin, JT Margraf, J Lengyel, K Reuter, M Tschurl, U Heiz
Physical Chemistry Chemical Physics 24 (4), 2623-2629, 2022
Mandates: German Research Foundation
Improved projection-operator diabatization schemes for the calculation of electronic coupling values
S Ghan, C Kunkel, K Reuter, H Oberhofer
Journal of Chemical Theory and Computation 16 (12), 7431-7443, 2020
Mandates: German Research Foundation
Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics
JF Eckhard, D Neuwirth, C Panosetti, H Oberhofer, K Reuter, M Tschurl, ...
Physical Chemistry Chemical Physics 19 (8), 5985-5993, 2017
Mandates: German Research Foundation, European Commission
A comparative study of atomic oxygen adsorption at Pd surfaces from Density Functional Theory
VJ Bukas, K Reuter
Surface Science 658, 38-45, 2017
Mandates: German Research Foundation, Leibniz Association
Publication and funding information is determined automatically by a computer program