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

2022
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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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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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, in press.
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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 ZeroCharge 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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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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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 e202200015 (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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Full
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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