Fritz Haber Institute of the Max Planck Society

2022 Publications of the
Theory Department

The publications listed below only cover the months October, November, and December of 2022, as the remaining publications are included in the Scientific Report 2022.

2025 | 2024 | 2023 | 2022

Journal Article (11)

2022

Journal Article

Brösigke, G., J.-U. Repke, R. Schomäcker and S. Matera: The closer the better? Theoretical assessment of the impact of catalytic site separation for bifunctional core-shell catalyst particles. Chemical Engineering Journal 446 (1), 136891 (2022).

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Journal Article

Chakraborty, A., T. Brumme, S. Schmahl, H. Weiske, C. Baldauf and K.R. Asmis: Impact of anion polarizability on ion pairing in microhydrated salt clusters. Chemical Science 13 (44), 13187–13200 (2022).

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publisher-version

Journal Article

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 and K. Reuter: Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science 9 (36), 2204684 (2022).

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publisher-version

Journal Article

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

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publisher-version

Journal Article

Li, A., P. Nan, Y. Wang, Z. Gao, S. Zhang, Z.-K. Han, X. Zhao, B. Ge, C. Fu and T. Zhu: Chemical stability and degradation mechanism of Mg₃Sb_2-xBi_x thermoelectrics towards room-temperature applications. Acta Materialia 239, 118301 (2022).

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Journal Article

Li, M., M. Tang, H. Dai, T. He and Z. Wang: A binder-free, well-integrated metal-organic frameworks@polypyrrole nanofilm electrocatalyst for highly efficient and selective reduction of carbon dioxide. Materials Today Energy 30, 101140 (2022).

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Journal Article

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 and Y. Shao-Horn: Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials 7 (12), 991–1009 (2022).

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Journal Article

Schreck, S., E. Diesen, M. Dell’Angela, C. Liu, M. Weston, F. Capotondi, H. Ogasawara, J. LaRue, R. Costantini, M. Beye, P.S. Miedema, J.H. Stenlid, J. Gladh, B. Liu, H.-Y. Wang, F. Perakis, F. Cavalca, S. Koroidov, P. Amann, E. Pedersoli, D. Naumenko, I. Nikolov, L. Raimondi, F. Abild-Pedersen, T.F. Heinz, J. Voss, A.C. Luntz and A. Nilsson: Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy. Physical Review Letters 129 (27), 276001 (2022).

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publisher-version

Journal Article

Stocker, S., J. Gasteiger, F. Becker, S. Günnemann and J. Margraf: How robust are modern graph neural network potentials in long and hot molecular dynamics simulations? Machine Learning: Science and Technology 3 (4), 045010 (2022).

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Journal Article

Türk, H., T. Götsch, F. Schmidt, A. Hammud, D. Ivanov, J.L.G.(B. de Haart, I.C. Vinke, R.-A. Eichel, R. Schlögl, K. Reuter, A. Knop-Gericke, T. Lunkenbein and C. Scheurer: Sr Surface Enrichment in Solid Oxide Cells - Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations. ChemCatChem 14 (19), e202200300 (2022).

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publisher-version

Journal Article

Türk, H., E. Landini, C. Kunkel, J. Margraf and K. Reuter: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), 9455–9467 (2022).

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Thesis - PhD (5)

2022

Thesis - PhD

Egger, D.: Dielectrics at Liquid-Liquid Interfaces. Technische Universität München

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Thesis - PhD

Lee, Y.: Discoveries in Ruthenium Oxide-Based Catalysts: From Morphology Control for Water Electrolysis to Surface Structure Determination via Machine-Learning. Technische Universität München

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Thesis - PhD

Staacke, C.: The Electrostatic Gap: Combining Electrostatic Models with Machine Learning Potentials. Technische Universität München

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Thesis - PhD

Türk, H.: Active Site Generation and Deactivation of the Air Electrode in High Temperature Solid Oxide Cells. Technische Universität München

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Thesis - PhD

Xu, W.: Tailoring complexity for catalyst discovery using physically motivated machine learning. Technische Universität München

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