Publications

Publications

PhD, Master and Bachelor Theses

A complete list of our PhD, Master and Bachelor Theses from 2011 until today

Previous Publications

A complete list of previous publications of the Reuter group from 1996 to 2020

Current publications of the Theory Department

2023
Yoo, S.-H., L.S. Aota, S. Shin, A.A. El-Zoka, P.W. Kang, Y. Lee, H. Lee, S.-H. Kim and B. Gault: Dopant Evolution in Electrocatalysts after Hydrogen Oxidation Reaction in an Alkaline Environment. ACS Energy Letters 8 (8), 3381–3386 (2023).
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Vondrák, M., K. Reuter and J. Margraf: q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 159 (5), 054109 (2023).
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Lai, K.C., S. Matera, C. Scheurer and K. Reuter: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 159 (2), 024129 (2023).
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Grigorev, P., L. Frérot, F. Birks, A. Gola, J. Golebiowski, J. Grießer, J.L. Hörmann, A. Klemenz, G. Moras, W.G. Nöhring, J.A. Oldenstaedt, P. Patel, T. Reichenbach, L. Shenoy, M. Walter, S. Wengert, J.R. Kermode and L. Pastewka: matscipy: materials science at the atomic scale with Python. The Journal of Open Source Software (JOSS) 5668
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Jung, H., L. Sauerland, S. Stocker, K. Reuter and J. Margraf: Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 9, 114 (2023).
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Margraf, J.: Science-Driven Atomistic Machine Learning. Angewandte Chemie International Edition 62 (26), e202219170 (2023).
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Lin, Q., H. Lan, C. Ma, R.T. Stendall, K. Shankland, R.A. Musgrave, P.N. Horton, C. Baldauf, H.-J. Hofmann, C.P. Butts, M.M. Müller and A.J.A. Cobb: Crystal Structure and NMR of an α,δ-Peptide Foldamer Helix Shows Side-Chains are Well Placed for Bifunctional Catalysis: Application as a Minimalist Aldolase Mimic. Angewandte Chemie International Edition e202305326 (2023).
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Zheng, Y., A.S. Petersen, H. Wan, R. Hübner, J. Zhang, J. Wang, H. Qi, Y. Ye, C. Liang, J. Yang, Z. Cui, Y. Meng, Z. Zheng, J. Rossmeisl and W. Liu: Scalable and Controllable Synthesis of Pt-Ni Bunched-Nanocages Aerogels as Efficient Electrocatalysts for Oxygen Reduction Reaction. Advanced Energy Materials 13 (20), 2204257 (2023).
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Chen, K., C. Kunkel, B. Cheng, K. Reuter and J. Margraf: Physics-inspired machine learning of localized intensive properties. Chemical Science 14 (18), 4913–4922 (2023).
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Dupuy, R., J. Filser, C. Richter, T. Buttersack, F. Trinter, S. Gholami, R. Seidel, C. Nicolas, J. Bozek, D. Egger, H. Oberhofer, S. Thürmer, U. Hergenhahn, K. Reuter, B. Winter and H. Bluhm: Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface. Physical Review Letters 130 (15), 156901 (2023).
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Mairegger, T., H. Li, C. Grießer, D. Winkler, J. Filser, N. Hörmann, K. Reuter and J. Kunze-Liebhäuser: Electroreduction of CO2 in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile. ACS Catalysis 13 (9), 5780–5786 (2023).
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Kastlunger, G., H. Heenen and N. Govindarajan: Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO2 Reduction. ACS Catalysis 13 (7), 5062–5072 (2023).
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Lai, K.C., D.-J. Liu and J.W. Evans: Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture. The Journal of Chemical Physics 158 (10), 104102 (2023).
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Huss, T. and I.M. Dixon: Electronic Structure and Geometry of the Lowest 2LMCT State of Fe(III) Potential Fluorescent Emitters. Inorganic Chemistry 62 (10), 4284–4290 (2023).
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Anníes, S., C. Scheurer and C. Panosetti: The intrinsic electrostatic dielectric behaviour of graphite anodes in Li-ion batteries-Across the entire functional range of charge. Electrochimica Acta 444, 141966 (2023).
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Petersen, A.S., K.D. Jensen, H. Wan, A. Bagger, I. Chorkendorff, I.E.L. Stephens, J. Rossmeisl and M. Escudero-Escribano: Modeling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys. ACS Catalysis 13 (4), 2735–2743 (2023).
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Margraf, J., H. Jung, C. Scheurer and K. Reuter: Exploring catalytic reaction networks with machine learning. Nature Catalysis 6 (2), 112–121 (2023).
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2022
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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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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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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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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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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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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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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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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Türk, H., T. Götsch, F. Schmidt, A. Hammud, D. Ivanov, (B.de H. J. L. G., 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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Wan, H., A. Bagger and J. Rossmeisl: Limitations of Electrochemical Nitrogen Oxidation toward Nitrate. The Journal of Physical Chemistry Letters 13 (38), 8928–8934 (2022).
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Heenen, H., H. Shin, G. Kastlunger, S. Overa, J.A. Gauthier, F. Jiao and K. Chan: The mechanism for acetate formation in electrochemical CO(2) reduction on Cu: selectivity with potential, pH, and nanostructuring. Energy & Environmental Science 15 (9), 3978–3990 (2022).
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Staacke, C., T. Huss, J. Margraf, K. Reuter and C. Scheurer: Tackling Structural Complexity in Li2 S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials 12 (17), 2950 (2022).
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Boix, V., W. Xu, G. D’Acunto, J. Stubbe, T. Gallo, M.D. Strømsheim, S. Zhu, M. Scardamaglia, A. Shavorskiy, K. Reuter, M. Andersen and 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).
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Stegmaier, S., K. Reuter and C. Scheurer: Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping. Nanomaterials 12 (17), 2912 (2022).
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Li, H. and K. Reuter: Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions. ACS Catalysis 12 (16), 10506–10513 (2022).
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Shadravan, V., A. Cao, V.J. Bukas, M.K. Grønborg, C.D. Damsgaard, Z. Wang, J. Kibsgaard, J.K. Nørskov and I. Chorkendorff: Enhanced promotion of Ru-based ammonia catalysts by in situ dosing of Cs. Energy & Environmental Science 15 (8), 3310–3320 (2022).
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Xu, W., K. Reuter and M. Andersen: Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nature Computational Science 2 (7), 443–450 (2022).
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Wengert, S., G. Csányi, K. Reuter and J. Margraf: A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 18 (7), 4586–4593 (2022).
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Mei, J., J. Shang, T. He, D. Qi, L. Kou, T. Liao, A. Du and Z. Sun: 2D/2D Black Phosphorus/Nickel Hydroxide Heterostructures for Promoting Oxygen Evolution via Electronic Structure Modulation and Surface Reconstruction. Advanced Energy Materials 12 (25), 2201141 (2022).
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Deimel, M., H. Prats, M. Seibt, K. Reuter and M. Andersen: Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), 7907–7917 (2022).
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He, T. and K.S. Exner: Computational electrochemistry focusing on nanostructured catalysts: challenges and opportunities. Materials Today Energy 28, 101083 (2022).
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Ringe, S., N. Hörmann, H. Oberhofer and K. Reuter: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), 10777–10820 (2022).
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Hu, X., M.-O. Lenz and C. Baldauf: Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 9, 327 (2022).
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He, T., A.R. Puente-Santiago, S. Xia, M.A. Ahsan, G. Xu and R. Luque: Experimental and Theoretical Advances on Single Atom and Atomic Cluster-Decorated Low-Dimensional Platforms towards Superior Electrocatalysts. Advanced Energy Materials 12 (22), 2200493 (2022).
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Kelly, S.R., H. Heenen, N. Govindarajan, K. Chan and J.K. Nørskov: OH Binding Energy as a Universal Descriptor of the Potential of Zero Charge on Transition Metal Surfaces br. The Journal of Physical Chemistry C 126 (12), 5521–5528 (2022).
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Beinlich, S., N. Hörmann and K. Reuter: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), 6143–6148 (2022).
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Bauer, M.N., M.I.J. Probert and C. Panosetti: Systematic Comparison of Genetic Algorithm and Basin Hopping Approaches to the Global Optimization of Si(111) Surface Reconstructions. The Journal of Physical Chemistry A 126 (19), 3043–3056 (2022).
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Lee, Y., C. Scheurer and 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).
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Chen, K., C. Kunkel, K. Reuter and 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).
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Felsen, F., K. Reuter and C. Scheurer: A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal 433 (1), 134121 (2022).
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Khare, R., R. Weindl, A. Jentys, K. Reuter, H. Shi and J.A. Lercher: Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), 613–622 (2022).
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He, T., A.R.P. Santiago, Y. Kong, M.A. Ahsan, R. Luque, A. Du and H. Pan: Atomically Dispersed Heteronuclear Dual-Atom Catalysts: A New Rising Star in Atomic Catalysis. Small 18 (12), 2106091 (2022).
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Staacke, C., S. Wengert, C. Kunkel, G. Csányi, K. Reuter and J. Margraf: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022).
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Dupuy, R., J. Filser, C. Richter, R. Seidel, F. Trinter, T. Buttersack, C. Nicolas, J. Bozek, U. Hergenhahn, H. Oberhofer, B. Winter, K. Reuter and 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).
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Margraf, J., Z.W. Ulissi, Y. Jung and K. Reuter: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), 2931–2936 (2022).
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Ahsan, M.A., T. He, J.C. Noveron, K. Reuter, A.R. Puente-Santiago and R. Luque: Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective. Chemical Society Reviews 51 (3), 812–828 (2022).
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Levin, N., J. Margraf, J. Lengyel, K. Reuter, M. Tschurl and U. Heiz: CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), 2623–2629 (2022).
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Keller, E., T. Tsatsoulis, K. Reuter and J. Margraf: Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 156 (2), 024106 (2022).
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Filser, J., K. Reuter and H. Oberhofer: Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), 461–478 (2022).
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Govindarajan, N., G. Kastlunger, H. Heenen and K. Chan: Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go? Chemical Science 13 (1), 14–26 (2022).
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Zhang, D., H. Li, A. Riaz, A. Sharma, W. Liang, Y. Wang, H. Chen, K. Vora, D. Yan, Z. Su, A. Tricoli, C. Zhao, F.J. Beck, K. Reuter, K. Catchpole and S. Karuturi: Unconventional direct synthesis of Ni3N/Ni with N-vacancies for efficient and stable hydrogen evolution. Energy & Environmental Science 15 (1), 185–195 (2022).
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2021
Timmermann, J., Y. Lee, C. Staacke, J. Margraf, C. Scheurer and K. Reuter: Data-Efficient Iterative Training of Gaussian Approximation Potentials: Application to Surface Structure Determination of Rutile IrO2 and RuO2. The Journal of Chemical Physics 155 (24), 244107 (2021).
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Li, K., S.Z. Andersen, M.J. Staff, M. Saccoccio, V.J. Bukas, K. Krempl, R. Sazinas, J.B. Pedersen, V. Shadravan, Y. Zhou, D. Chakraborty, J. Kibsgaard, P.C.K. Vesborg, J.K. Nørskov and I. Chorkendorff: Enhancement of lithium-mediated ammonia synthesis by addition of oxygen. Science 374 (6575), 1593–1597 (2021).
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Liu, W., Y. Kong, B. Wang, X. Li, P. Liu, A.R.P. Santiago and T. He: Computational Study of the Curvature-Promoted Anchoring of Transition Metals for Water Splitting. Nanomaterials 11 (12), 3173 (2021).
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Staacke, C., H. Heenen, C. Scheurer, G. Csányi , K. Reuter and J. Margraf: On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials. ACS Applied Energy Materials 4 (11), 12562–12569 (2021).
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Dávila López, A., T. Eggert, K. Reuter and N. Hörmann: Static and dynamic water structures at interfaces: A case study with focus on Pt(111). The Journal of Chemical Physics 155 (19), 194702 (2021).
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Anniés, S., C. Panosetti, M. Voronenko, D. Mauth, C. Rahe and C. Scheurer: Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential. Materials 14 (21), 6633 (2021).
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Tsakonas, C., A.C. Manikas, M. Andersen, M. Dimitropoulos, K. Reuter and C. Galiotis: In situ kinetic studies of CVD graphene growth by reflection spectroscopy. Chemical Engineering Journal 421 (1), 129434 (2021).
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Türk, H., F. Schmidt, T. Götsch, F. Girgsdies, A. Hammud, D. Ivanov, I.C. Vinke, L.G.J. de Haart, R.-A. Eichel, K. Reuter, R. Schlögl, A. Knop-Gericke, C. Scheurer and T. Lunkenbein: Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells. Advanced Materials Interfaces 8 (18), 2100967 (2021).
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Bischoff, F., A. Riss, G.S. Michelitsch, J. Ducke, J.V. Barth, K. Reuter and W. Auwärter: Surface-Mediated Ring-Opening and Porphyrin Deconstruction via Conformational Distortion. Journal of the American Chemical Society 143 (37), 15131–15138 (2021).
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Kick, M., C. Scheurer and H. Oberhofer: Polaron-Assisted Charge Transport in Li-Ion Battery Anode Materials. ACS Applied Energy Materials 4 (8), 8583–8591 (2021).
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Stegmaier, S., R. Schierholz, I. Povstugar, J. Barthel, S.P. Rittmeyer, S. Yu, S. Wengert, S. Rostami, H. Kungl, K. Reuter, R.-A. Eichel and C. Scheurer: Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte. Advanced Energy Materials 11 (26), 2100707 (2021).
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Hörmann, N. and K. Reuter: Thermodynamic cyclic voltammograms: peak positions and shapes. Journal of Physics: Condensed Matter 33 (26), 264004 (2021).
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Li, H., Y. Liu, K. Chen, J. Margraf, Y. Li and K. Reuter: Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2. ACS Catalysis 11 (13), 7906–7914 (2021).
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Andersen, M. and K. Reuter: Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research 54 (12), 2741–2749 (2021).
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Kunkel, C., J.T. Margraf, K. Chen, H. Oberhofer and K. Reuter: Active discovery of organic semiconductors. Nature Communications 12, 2422 (2021).
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Weindl, R., R. Khare, L. Kovarik, A. Jentys, K. Reuter, H. Shi and J.A. Lercher: Zeolite-Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites. Angewandte Chemie International Edition 60 (17), 9301–9305 (2021).
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Griesser, C., H. Li, E.-M. Werning, D. Winkler, N.S. Nia, T. Mairegger, T. Götsch, T. Schachinger, A. Steiger-Thirsfeld, S. Penner, D. Wielend, D. Egger, C. Scheurer, K. Reuter and J. Kunze-Liebhäuser: True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity. ACS Catalysis 11 (8), 4920–4928 (2021).
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Wengert, S., G. Csányi, K. Reuter and J. Margraf: Data-efficient machine learning for molecular crystal structure prediction. Chemical Science 12 (12), 4536–4546 (2021).
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Hörmann, N. and K. Reuter: Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions. Journal of Chemical Theory and Computation 17 (3), 1782–1794 (2021).
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Xu, W., M. Andersen and K. Reuter: Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity. ACS Catalysis 11 (2), 734–742 (2021).
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Margraf, J.T. and K. Reuter: Pure non-local machine-learned density functional theory for electron correlation. Nature Communications 12, 344 (2021).
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Götsch, T., H. Türk, F. Schmidt, I.C. Vinke, L.G.J. De Haart, R. Schlögl, K. Reuter, R.-A. Eichel, A. Knop-Gericke, C. Scheurer and T. Lunkenbein: Visualizing the Atomic Structure Between YSZ and LSM: An Interface Stabilized by Complexions? ECS Transactions 103 (1), 1331–1337 (2021).
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2020
Ghan, S., C. Kunkel, K. Reuter and H. Oberhofer: Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation 16 (12), 7431–7443 (2020).
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Deimel, M., K. Reuter and M. Andersen: Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), 13729–13736 (2020).
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Timmermann, J., F. Kraushofer, N. Resch, P. Li, Y. Wang, Z. Mao, M. Riva, Y. Lee, C. Staacke, M. Schmid, C. Scheurer, G.S. Parkinson, U. Diebold and K. Reuter: IrO2 Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020).
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Stocker, S., G. Csányi, K. Reuter and J.T. Margaf: Machine learning in chemical reaction space. Nature Communications 11, 5505 (2020).
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Auer, A., M. Andersen, E.-M. Werning, N.G. Hörmann, N. Buller, K. Reuter and J. Kunze-Liebhäuser: Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte. Nature Catalysis 3 (10), 797–803 (2020).
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Li, H. and K. Reuter: Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts. ACS Catalysis 10 (20), 11814–11821 (2020).
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Hörmann, N.G., N. Marzari and K. Reuter: Electrosorption at metal surfaces from first principles. npj Computational Materials 6, 136 (2020).
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Cingolani, J.S., M. Deimel, S. Köcher, C. Scheurer, K. Reuter and M. Andersen: Interface between graphene and liquid Cu from molecular dynamics simulations. The Journal of Chemical Physics 153 (7), 074702 (2020).
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