
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
Y. Lee, , and : Dopant Evolution in Electrocatalysts after Hydrogen Oxidation Reaction in an Alkaline Environment. ACS Energy Letters 8 (8), 3381–3386 (2023).
, , , , , 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).
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).
S. Wengert, and : matscipy: materials science at the atomic scale with Python. The Journal of Open Source Software (JOSS) 5668
, , , , , , , , , , , , , , , 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).
Margraf, J.: Science-Driven Atomistic Machine Learning. Angewandte Chemie International Edition 62 (26), e202219170 (2023).
C. Baldauf, , , and : 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).
, , , , , , , H. Wan, , , , , , , , , , , and : Scalable and Controllable Synthesis of Pt-Ni Bunched-Nanocages Aerogels as Efficient Electrocatalysts for Oxygen Reduction Reaction. Advanced Energy Materials 13 (20), 2204257 (2023).
, , Chen, K., C. Kunkel, , K. Reuter and J. Margraf: Physics-inspired machine learning of localized intensive properties. Chemical Science 14 (18), 4913–4922 (2023).
Dupuy, R., J. Filser, C. Richter, T. Buttersack, F. Trinter, S. Gholami, , , , D. Egger, , , 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).
J. Filser, N. Hörmann, K. Reuter and : Electroreduction of CO2 in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile. ACS Catalysis 13 (9), 5780–5786 (2023).
, , , , H. Heenen and : Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO2 Reduction. ACS Catalysis 13 (7), 5062–5072 (2023).
, Lai, K.C., and : Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture. The Journal of Chemical Physics 158 (10), 104102 (2023).
Huss, T. and : Electronic Structure and Geometry of the Lowest 2LMCT State of Fe(III) Potential Fluorescent Emitters. Inorganic Chemistry 62 (10), 4284–4290 (2023).
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).
H. Wan, , , , and : Modeling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys. ACS Catalysis 13 (4), 2735–2743 (2023).
, , Margraf, J., , C. Scheurer and K. Reuter: Exploring catalytic reaction networks with machine learning. Nature Catalysis 6 (2), 112–121 (2023).
2022
E. Diesen, , , , , , , , , , , , , , , , , , , , , , , , , and : Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy. Physical Review Letters 129 (27), 276001 (2022).
, T. He and : 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).
, , , K. Reuter, and : Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials 7 (12), 991–1009 (2022).
, , , , , , , , , , , , C. Baldauf and : Impact of anion polarizability on ion pairing in microhydrated salt clusters. Chemical Science 13 (44), 13187–13200 (2022).
, , , , Türk, H., , C. Kunkel, J. Margraf and K. Reuter: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), 9455–9467 (2022).
Stocker, S., , , 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).
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).
, , and Türk, H., T. Götsch, F. Schmidt, A. Hammud, D. Ivanov, , , , 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).
Wan, H., and : Limitations of Electrochemical Nitrogen Oxidation toward Nitrate. The Journal of Physical Chemistry Letters 13 (38), 8928–8934 (2022).
Heenen, H., , , , , and : 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).
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).
K. Reuter and C. Scheurer: Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping. Nanomaterials 12 (17), 2912 (2022).
, V.J. Bukas, , , , , and : Enhanced promotion of Ru-based ammonia catalysts by in situ dosing of Cs. Energy & Environmental Science 15 (8), 3310–3320 (2022).
, , Wengert, S., , 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).
T. He, , , , and : 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).
, , K. Reuter and : Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), 7907–7917 (2022).
, , , He, T. and : Computational electrochemistry focusing on nanostructured catalysts: challenges and opportunities. Materials Today Energy 28, 101083 (2022).
N. Hörmann, and K. Reuter: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), 10777–10820 (2022).
, 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).
He, T., , , , and : Experimental and Theoretical Advances on Single Atom and Atomic Cluster-Decorated Low-Dimensional Platforms towards Superior Electrocatalysts. Advanced Energy Materials 12 (22), 2200493 (2022).
H. Heenen, , and : 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).
, 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).
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).
, and 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).
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).
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).
K. Reuter, and : Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), 613–622 (2022).
, , , He, T., , , , , and : Atomically Dispersed Heteronuclear Dual-Atom Catalysts: A New Rising Star in Atomic Catalysis. Small 18 (12), 2106091 (2022).
Staacke, C., S. Wengert, C. Kunkel, , 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).
Dupuy, R., , C. Richter, , F. Trinter, T. Buttersack, , , U. Hergenhahn, , 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).
Margraf, J., , and K. Reuter: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), 2931–2936 (2022).
J. Margraf, , K. Reuter, and : CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), 2623–2629 (2022).
, 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).
K. Reuter and : Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), 461–478 (2022).
, H. Heenen and : 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).
, , K. Reuter, and : Unconventional direct synthesis of Ni3N/Ni with N-vacancies for efficient and stable hydrogen evolution. Energy & Environmental Science 15 (1), 185–195 (2022).
, , , , , , , , , , , , , 2021
Timmermann, J., Y. Lee, C. Staacke, J. Margraf, 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).
V.J. Bukas, , , , , , , , , and : Enhancement of lithium-mediated ammonia synthesis by addition of oxygen. Science 374 (6575), 1593–1597 (2021).
, , , , T. He: Computational Study of the Curvature-Promoted Anchoring of Transition Metals for Water Splitting. Nanomaterials 11 (12), 3173 (2021).
, , , , , and Staacke, C., H. Heenen, C. Scheurer, , 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).
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).
C. Panosetti, , , 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).
, K. Reuter and : In situ kinetic studies of CVD graphene growth by reflection spectroscopy. Chemical Engineering Journal 421 (1), 129434 (2021).
, , , , Türk, H., F. Schmidt, T. Götsch, F. Girgsdies, A. Hammud, D. Ivanov, , , , 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).
K. Reuter and : Surface-Mediated Ring-Opening and Porphyrin Deconstruction via Conformational Distortion. Journal of the American Chemical Society 143 (37), 15131–15138 (2021).
, , , , , C. Scheurer and : Polaron-Assisted Charge Transport in Li-Ion Battery Anode Materials. ACS Applied Energy Materials 4 (8), 8583–8591 (2021).
, S. Wengert, , , K. Reuter, and C. Scheurer: Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte. Advanced Energy Materials 11 (26), 2100707 (2021).
, , , , , , Hörmann, N. and K. Reuter: Thermodynamic cyclic voltammograms: peak positions and shapes. Journal of Physics: Condensed Matter 33 (26), 264004 (2021).
K. Chen, J. Margraf, 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).
, , K. Reuter: Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research 54 (12), 2741–2749 (2021).
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K. Reuter, and : Zeolite-Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites. Angewandte Chemie International Edition 60 (17), 9301–9305 (2021).
, , , , T. Götsch, , , , , D. Egger, C. Scheurer, K. Reuter and : True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity. ACS Catalysis 11 (8), 4920–4928 (2021).
, , , , , , K. Reuter and J. Margraf: Data-efficient machine learning for molecular crystal structure prediction. Chemical Science 12 (12), 4536–4546 (2021).
, , 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).
K. Reuter: Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity. ACS Catalysis 11 (2), 734–742 (2021).
, and K. Reuter: Pure non-local machine-learned density functional theory for electron correlation. Nature Communications 12, 344 (2021).
and Götsch, T., H. Türk, F. Schmidt, , , R. Schlögl, K. Reuter, , 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).
2020
K. Reuter and : Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation 16 (12), 7431–7443 (2020).
, , K. Reuter and : Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), 13729–13736 (2020).
, K. Reuter: IrO2 Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020).
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K. Reuter and : Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte. Nature Catalysis 3 (10), 797–803 (2020).
, , , , , 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).
and K. Reuter: Electrosorption at metal surfaces from first principles. npj Computational Materials 6, 136 (2020).
, and K. Reuter and : Interface between graphene and liquid Cu from molecular dynamics simulations. The Journal of Chemical Physics 153 (7), 074702 (2020).
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