Publikationen von Karsten Reuter

Vinogradova, O.V., K. Reuter und V.J. Bukas: Trends of Pd₃Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments. The Journal of Physical Chemistry C 127 (45), 22060–22066 (2023).

Vondrák, M., K. Reuter und J. Margraf: q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 159 (5), 054109 (2023).

Zhang, D., H. Li, H. Lu, Z. Yin, Z. Fusco, A. Riaz, K. Reuter, K. Catchpole und S. Karuturi: Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering. Energy & Environmental Science 16 (11), 5065–5075 (2023).

Ahsan, M.A., T. He, J.C. Noveron, K. Reuter, A.R. Puente-Santiago und R. Luque: Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective. Chemical Society Reviews 51 (3), 812–828 (2022).

Beinlich, S., N. Hörmann und K. Reuter: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), 6143–6148 (2022).

Boix, V., W. Xu, G. D’Acunto, J. Stubbe, T. Gallo, M.D. Strømsheim, S. Zhu, M. Scardamaglia, A. Shavorskiy, K. Reuter, M. Andersen und J. Knudsen: Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis. The Journal of Physical Chemistry C 126 (33), 14116–14124 (2022).

Chen, K., C. Kunkel, K. Reuter und J. Margraf: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), 147–157 (2022).

Deimel, M., H. Prats, M. Seibt, K. Reuter und M. Andersen: Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), 7907–7917 (2022).

Dupuy, R., J. Filser, C. Richter, R. Seidel, F. Trinter, T. Buttersack, C. Nicolas, J. Bozek, U. Hergenhahn, H. Oberhofer, B. Winter, K. Reuter und H. Bluhm: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 24 (8), 4796–4808 (2022).

Felsen, F., K. Reuter und C. Scheurer: A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal 433 (1), 134121 (2022).

Filser, J., K. Reuter und H. Oberhofer: Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), 461–478 (2022).

Gao, H., V. Belova, F. La Porta, J.S. Cingolani, M. Andersen, M. Saedi, O.V. Konovalov, M. Jankowski, H. Heenen, I.M.N. Groot, G. Renaud und K. Reuter: Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science 9 (36), 2204684 (2022).

Keller, E., T. Tsatsoulis, K. Reuter und J. Margraf: Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 156 (2), 024106 (2022).

Khare, R., R. Weindl, A. Jentys, K. Reuter, H. Shi und J.A. Lercher: Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), 613–622 (2022).

Kube, P., J. Dong, N. Sánchez Bastardo, H. Ruland, R. Schlögl, J. Margraf, K. Reuter und A. Trunschke: Green synthesis of propylene oxide directly from propane. Nature Communications 13, 7504 (2022).

Lee, Y., C. Scheurer und K. Reuter: Epitaxial Core-Shell Oxide Nanoparticles: First-Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution. ChemSusChem 15 (10), e202200015 (2022).

Levin, N., J. Margraf, J. Lengyel, K. Reuter, M. Tschurl und U. Heiz: CO₂-Activation by size-selected tantalum cluster cations (Ta_1–16⁺): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), 2623–2629 (2022).

Li, H. und K. Reuter: Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions. ACS Catalysis 12 (16), 10506–10513 (2022).

Margraf, J., Z.W. Ulissi, Y. Jung und K. Reuter: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), 2931–2936 (2022).

Peng, J., D. Schwalbe-Koda, K. Akkiraju, T. Xie, L. Giordano, Y. Yu, C.J. Eom, J.R. Lunger, D.J. Zheng, R.R. Rao, S. Muy, J.C. Grossman, K. Reuter, R. Gómez-Bombarelli und Y. Shao-Horn: Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials 7 (12), 991–1009 (2022).