Publications

Qiu, S., H. Wan, Y. Yao, X. Xu, Z. Li, Y. Mu, B. Peng, H. Wu, J. Zou and L. Zeng: Atomically Dispersed Zr-N Moieties Modulate Fe Coordination for Robust Oxygen Reduction Electrocatalysis. Advanced Science 12 (47), e12381 (2025).

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Kouyate, M.A., G. Ducci, F. Felsen, C. Kunkel, K. Reuter and C. Scheurer: Model driven adaptive design with concentration profiles. The Journal of Chemical Physics 163 (22), 224113 (2025).

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Dogan, D., B. Hecker, X. Hou, I. Dessel, A. Müller, G. Wasserschaff, S.S. Köcher, V. Karyofylli, H. Kungl, H. Tempel and R.-A. Eichel: A Well-Advanced High-Throughput Test System for Electrocatalytic Screening Applications Under Industrial Relevant Conditions - A Perspective to Accelerate Electrolysis Research and Development. Electrochemical Science Advances 5 (6), e202400015 (2025).

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Sandoval Diaz, L., T. Götsch, D. Cruz, M. Vuijk, J.M. Lombardi, M. Pietsch, K. Dembélé, A. Hammud, K. Reuter, C. Scheurer, A. Knop-Gericke and T. Lunkenbein: Stabilizing Frustrated Phase Transitions in Selective Oxidation Reactions. Advanced Materials, in press.

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Müller, N.S., A.P. Fellows, B. John, A.E. Naclerio, C. Carbogno, K. Gharagozloo-Hubmann, D. Balaz, R.A. Kowalski, H. Heenen, C. Scheurer, K. Reuter, J.D. Caldwell, M. Wolf, P.R. Kidambi, M. Thämer and A. Paarmann: Full Crystallographic Imaging of Hexagonal Boron Nitride Monolayers with Phonon-Enhanced Sum-Frequency Microscopy. Advanced Materials, in press.

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Batatia, I., P. Benner, Y. Chiang, A.M. Elena, D.P. Kovács, J. Riebesell, X.R. Advincula, M. Asta, M. Avaylon, W.J. Baldwin, F. Berger, N. Bernstein, A. Bhowmik, F. Bigi, S.M. Blau, V. Carare, M. Ceriotti, S. Chong, J.P. Darby, S. De, F.D. Pia, V.L. Deringer, R. Elijošius, Z. El-Machachi, E. Fako, F. Falcioni, A.C. Ferrari, J.L.A. Gardner, M.J. Gawkowski, A. Genreith-Schriever, J. George, R.E.A. Goodall, J. Grandel, C.P. Grey, P. Grigorev, S. Han, W. Handley, H. Heenen, K. Hermansson, C.H. Ho, S. Hofmann, C. Holm, J. Jaafar, K. Jakob, H. Jung, V. Kapil, A.D. Kaplan, N. Karimitari, J.R. Kermode, P. Kourtis, N. Kroupa, J. Kullgren, M.C. Kuner, D. Kuryla, G. Liepuoniute, C. Lin, J.T. Margraf, I.-B. Magd˘au, A. Michaelides, J.H. Moore, A.A. Naik, S.P. Niblett, S.W. Norwood, N. O’Neill, C. Ortner, K.A. Persson, K. Reuter, A.S. Rosen, L.A.M. Rosset, L.L. Schaaf, C. Schran, B.X. Shi, E. Sivonxay, T.K. Stenczel, C. Sutton, V. Svahn, T.D. Swinburne, J. Tilly, C. van der Oord, S. Vargas, E. Varga-Umbrich, T. Vegge, M. Vondrák, Y. Wang, W.C. Witt, T. Wolf, F. Zills and G. Csányi: A foundation model for atomistic materials chemistry. The Journal of Chemical Physics 163 (18), 184110 (2025).

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Harper, A.F., S.S. Köcher, K. Reuter and C. Scheurer: Performance metrics for tensorial learning: prediction of Li₄Ti₅O₁₂ nuclear magnetic resonance observables at experimental accuracy. Journal of Materials Chemistry A 13 (41), 35389–35399 (2025).

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Strothmann, R., M. Amanpur, T. Neveselý, S. Hecht, K. Reuter and J. Margraf: Machine learning driven design of spiropyran photoswitches. Digital Discovery 4 (11), 3098–3108 (2025).

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Filser, J., E. Bainglass, K. Reuter and O. Andreussi: Coupling all-electron full-potential density functional theory with grid-based continuum embeddings. The Journal of Chemical Physics 163 (16), 164103 (2025).

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Kick, M., E. Alexander and T.V. Voorhis: Band Alignment in Core-Shell Nanocrystals by Estimating Wave Function Tunneling Probabilities. Nano Letters 25 (42), 15272–15278 (2025).

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Cho, Y.K., S.-H. Jeon, J.Y. Park, H. Kim, B.-J. Shim, K. Nam, S.S. Köcher, H. Lee, H.-K. Woo, J.H. Park, Y. Kim, J.-S. Kim, H. Lee and I.-S. Shin: Discovery of a new coreactant for highly efficient and reliable electrochemiluminescence. Cell Reports Physical Science 6 (10), 102864 (2025).

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Chan, Y.-T., C. Grosu, M. Kick, P. Jakes, T. Gigl, S. Seidlmayer, W. Egger, R.-A. Eichel, J. Granwehr, C. Hugenschmidt and C. Scheurer: The origin of enhanced conductivity and structure change in defective Li₄Ti₅O₁₂: a study combining theoretical and experimental perspectives. Journal of Materials Chemistry A 13 (38), 32149–32158 (2025).

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Choi, J., K. Nam, Y.T. Malik, R. Leiter, M. Zarrabeitia, C. Scheurer and S. Fleischmann: Interlayer Spacing Control of MoS₂ with Covalent Thiol Functionalization: Understanding Structure and Electrochemistry from Experiments and Simulation. ACS Nano 19 (40), 35425–35437 (2025).

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Bergmann, N., N. Bonnet, N. Marzari, K. Reuter and N. Hörmann: Machine Learning the Energetics of Electrified Solid-Liquid Interfaces. Physical Review Letters 135 (14), 146201 (2025).

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Stocco, E., C. Carbogno and M. Rossi: Electric-field driven nuclear dynamics of liquids and solids from a multi-valued machine-learned dipolar model. npj Computational Materials 11, 304 (2025).

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Heenen, H. and K. Reuter: On Boltzmann averaging in ab initio thermodynamics. The Journal of Chemical Physics 163 (11), 114107 (2025).

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Li, S., Y. Su, H. Wan, Z. Jiang, T. Niu, Y. Zhang, W. Huang, L. Zeng, H. Zhou, G. Zheng, Z.-Z. Yu, J. Sun, J. Yang and S.X. Dou: A Reaction-Diffusion-Coupled Strategy for Ampere-Level Electrocatalytic Nitrate Reduction to Ammonia. Nano Letters 25 (38), 14185–14194 (2025).

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Vondrák, M., K. Reuter and J. Margraf: Pushing charge equilibration-based machine learning potentials to their limits. npj Computational Materials 11, 288 (2025).

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Govindarajan, N., G. Kastlunger, J.A. Gauthier, J. Cheng, I. Filot, A. Hagopian, H.A. Hansen, J. Huang, P.M. Kowalski, J. Liu, J.M. Lombardi, M. Maraschin, A. Peterson, H.S. Pillai, H. Prats, C.J. Price, R. van Roij, J. Rossmeisl, R.R. Seemakurthi, S.-J. Shin, A. Smith, J.-X. Zhu and K. Doblhoff-Dier: The Intricacies of Computational Electrochemistry. ACS Energy Letters 10 (9), 4277–4288 (2025).

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Zhang, D., W. Pan, H. Lu, Z. Wang, B. Gupta, A.M.T. Oo, L. Wang, K. Reuter, H. Li, Y. Jiang and S. Karuturi: Prospects of AI in advancing green hydrogen production: From materials to applications. Applied Physics Reviews 12 (3), 031335 (2025).

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Valenzuela Reina, J., V.M. Barysch, C. Szczuka, S.S. Köcher, J. Granwehr and C. Scheurer: Decoding the AlPO₄ and LATP surface with a combined NMR-DFT approach. Energy Advances 4 (8), 1013–1023 (2025).

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Blahusch, J., K. Jakob, J. Margraf, K. Reuter and B.V. Lotsch: Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides. Chemistry of Materials 37 (14), 5027–5035 (2025).

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Pokora, M., J. Goclon, J. Margraf, C. Panosetti, A. Samtsevych and P. Paneth: Low-Cost Periodic Calculations of Metal-Organic Frameworks: A GFN1-xTB Perspective. ChemPhysChem 26 (14), 202500081 (2025).

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Heenen, H., H.S. Pillai, K. Reuter and V.J. Bukas: Author Correction: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis 8, 853–854 (2025).

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Jakob, K., K. Reuter and J. Margraf: Universally Accurate or Specifically Inadequate? Stress-testing General Purpose Machine Learning Interatomic Potentials. Advanced Intelligent Systems, in press.

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Xu, W., R.Y. Sanspeur, A. Kolluru, B. Deng, P. Harrington, S. Farrell, K. Reuter and J.R. Kitchin: Spin-informed universal graph neural networks for simulating magnetic ordering. Proceedings of the National Academy of Sciences of the USA 122 (27), e2422973122 (2025).

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Cao, Y., E. Keller, J.F. Rowen, J. Margraf, K. Reuter and K. Morgenstern: Self-Assembly of Monosized Cyclic Nanoarchitectures under Surface Confinement. ACS Nano 19 (24), 21942–21949 (2025).

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Alcaraz, M.R., M. Montemurro, P.L. Pisano, J.M. Lombardi and S.A. Bortolato: Functional data analysis, a comprehensive framework for processing non-quadrilinear and low-selective data provided by four-way liquid chromatography analysis. Analytica Chimica Acta 1356, 344044 (2025).

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Hourahine, B., M. Berdakin, J.A. Bich, F.P. Bonafé, C. Camacho, Q. Cui, M.Y. Deshaye, G. Mirón Díaz, S. Ehlert, M. Elstner, T. Frauenheim, N. Goldman, R.A. León González, T. van der Heide, S. Irle, T. Kowalczyk, T. Kubař, I.S. Lee, C.R. Lien-Medrano, A. Maryewski, T. Melson, S.K. Min, T. Niehaus, A.M.N. Niklasson, A. Pecchia, K. Reuter, C.G. Sánchez, C. Scheurer, M.A. Sentef, P.V. Stishenko, V.Q. Vuong and B. Aradi: Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations. The Journal of Physical Chemistry A 129 (24), 5373–5390 (2025).

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Hörmann, N.: Grand canonical view on electrochemical energetics at applied potential in a nutshell. Current Opinion in Electrochemistry 51, 101656 (2025).

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Gönnheimer, N., K. Reuter and J. Margraf: Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation. Journal of Chemical Theory and Computation 21 (9), 4742–4752 (2025).

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Felsen, F., C. Kunkel, K. Reuter and C. Scheurer: Adaptive designs for the exploration of reaction kinetic phase transitions. Chemical Engineering Journal Advances 22, 100746 (2025).

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Malica, C., K.S. Novoselov, A.S. Barnard, S.V. Kalinin, S.R. Spurgeon, K. Reuter, M. Alducin, V.L. Deringer, G. Csányi, N. Marzari, S. Huang, G. Cuniberti, Q. Deng, P. Ordejón, I. Cole, K. Choudhary, K. Hippalgaonkar, R. Zhu, O.A.von Lilienfeld, M. Hibat-Allah, J. Carrasquilla, G. Cisotto, A. Zancanaro, W. Wenzel, A.C. Ferrari, A. Ustyuzhanin and S. Roche: Artificial intelligence for advanced functional materials: exploring current and future directions. Journal of Physics: Materials 8 (2), 021001 (2025).

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Diesen, E., A. Dudzinski, K. Reuter and V.J. Bukas: Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111). ACS Catalysis 15 (7), 5403–5411 (2025).

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Diesen, E., M.U. Coskun, S. Díaz-Coello, V.J. Bukas, J. Kunze-Liebhäuser and K. Reuter: Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations. Surface Science 754, 122694 (2025).

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Gelß, P., S. Matera, R. Klein and B. Schmidt: Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators. The Journal of Chemical Physics 162 (15), 154115 (2025).

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Jin, L., F.P. Bereck, J. Granwehr and C. Scheurer: Extending Equivalent Circuit Models for State of Charge and Lifetime Estimation. Electrochemical Science Advances 5 (2), e202400024 (2025).

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Cui, M., K. Reuter and J. Margraf: Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline. Machine Learning: Science and Technology 6 (1), 015071 (2025).

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Park, J.-H., K. Nam, Y.K. Cho, M.S. Arai, D.-H. Kim and H. Lee: Mercury(II) Ion Sensing through in Situ Synthesis of Gold Nanoparticles. ACS Applied Nano Materials 8 (12), 6025–6034 (2025).

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Lai, K.C., P. Poths, S. Matera, C. Scheurer and K. Reuter: Automatic Process Exploration through Machine Learning Assisted Transition State Searches. Physical Review Letters 134 (9), 096201 (2025).

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Ducci, G., M.A. Kouyate, K. Reuter and C. Scheurer: Pareto-based optimization of sparse dynamical systems. The Journal of Chemical Physics 162 (11), 114118 (2025).

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Han, Y., C. Ding, J. Wang, H. Gao, J. Shi, S. Yu, Q. Jia, S. Pan and J. Sun: Efficient crystal structure prediction based on the symmetry principle. Nature Computational Science 5 (3), 255–267 (2025).

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Hülser, T., B. Kreitz, C.F. Goldsmith and S. Matera: Multilevel on-the-fly sparse grids for coupling coarse-grained and high fidelity models in heterogeneous catalysis. Computers and Chemical Engineering 194, 108922 (2025).

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Poltavsky, I., M. Puleva, A. Charkin-Gorbulin, G. Fonseca, I. Batatia, d N.J. Browning, S. Chmiela, M. Cui, J.T. Frank, S. Heinen, B. Huang, S. Käser, A. Kabylda, D. Khan, C. Müller, A.J.A. Price, K. Riedmiller, K. Töpfer, T.W. Ko, M. Meuwly, M. Rupp, G. Csányi, O.A. von Lilienfeld, J.T. Margraf, K.-R. Müller and A. Tkatchenko: Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023. Chemical Science 16 (8), 3738–3754 (2025).

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Khare, R., R. Weindl, S. Kim, L. Kovarik, A. Jentys, K. Reuter and J.A. Lercher: Hydrogen Activation on Zeolite Stabilized Ni-Mo Sulfide Clusters. JACS Au 5 (2), 890–901 (2025).

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Keller, E., V. Blum, K. Reuter and J. Margraf: Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional. The Journal of Chemical Physics 162 (07), 074111 (2025).

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van der Merwe, M., Y. Lee, R.E. Wibowo, T. Kokumai, A. Efimenko, M.D. Arce, C.E. Jimenez, B. Howchen, R. Suarez Anzorena, I. Lucentini, C. Escudero, G. Schuck, Z. Kochovski, M. Favaro, D. E. Starr, K. Reuter, C. Scheurer, M. Bär and R. Garcia-Diez: Unravelling the mechanistic complexity of the oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides. Energy & Environmental Science 18 (3), 1214–1231 (2025).

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Pillai, H.S., H. Heenen, K. Reuter and V.J. Bukas: Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis. Current Opinion in Electrochemistry 49, 101631 (2025).

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Vuijk, M., G. Ducci, L. Sandoval Diaz, M. Pietsch, K. Reuter, T. Lunkenbein and C. Scheurer: Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy. Microscopy and Microanalysis 31 (1), ozae130 (2025).

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Qureshi, M.U., S. Matera, D. Runge, C. Merdon, J. Fuhrmann, J.-U. Repke and G. Brösigke: Reduced order CFD modeling approach based on the asymptotic expansion-An application for heterogeneous catalytic systems. Chemical Engineering Journal 504, 158684 (2025).

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Poths, P., K.C. Lai, F. Cannizzaro, C. Scheurer, S. Matera and K. Reuter: ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales. ACS Catalysis 15 (1), 514–522 (2025).

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Harper, A.F., T. Huss, S.S. Köcher and C. Scheurer: Tracking Li atoms in real-time with ultra-fast NMR simulations. Faraday Discussions 255, 411–428 (2025).

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Scheurer, C. and K. Reuter: Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis. Nature Catalysis 8 (1), 13–19 (2025).

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Valenzuela Reina, J., F. Civaia, A.F. Harper, C. Scheurer and S.S. Köcher: The EFG Rosetta Stone: Translating between DFT calculations and solid state NMR experiments. Faraday Discussions 255, 266–287 (2025).

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2024

Türk, H., X.Q. Tran, P. König, A. Hammud, V. Vibhu, F. Schmidt, D. Berger, S. Selve, V. Roddatis, D. Abou-Ras, F. Girgsdies, Y.-T. Chan, T. Götsch, H. Ali, I.C. Vinke, L.G.J.(B. de Haart, M. Lehmann, A. Knop-Gericke, K. Reuter, R.-A. Eichel, C. Scheurer and T. Lunkenbein: Boon and Bane of Local Solid State Chemistry on the Performance of LSM-Based Solid Oxide Electrolysis Cells. Advanced Energy Materials 15 (16), 2405599 (2024).

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Dudzinski, A., E. Diesen, K. Reuter and V.J. Bukas: Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs Pt(111). The Journal of Physical Chemistry C 128 (49), 20886–20894 (2024).

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Li, Z., E. Öztuna, K. Skorupska, O. Vinogradova, A. Jamshaid, A. Steigert, C. Rohner, M. Dimitrakopoulou, M. Prieto, C. Kunkel, M. Stredansky, P. Kube, M. Götte, A. Dudzinski, F. Girgsdies, S. Wrabetz, W. Frandsen, R. Blume, P. Zeller, M. Muske, D. Delgado Muñoz, S. Jiang, F. Schmidt, T. Köchler, M. Arztmann, A. Efimenko, J. Frisch, T. Kokumai, R. Garcia-Diez, M. Bär, A. Hammud, J. Kröhnert, A. Trunschke, C. Scheurer, T. Schmidt, T. Lunkenbein, D. Amkreutz, H. Kuhlenbeck, V.J. Bukas, A. Knop-Gericke, R. Schlatmann, K. Reuter, B. Roldan Cuenya and R. Schlögl: Rationally Designed Laterally-Condensed-Catalysts Deliver Robust Activity and Selectivity for Ethylene Production in Acetylene Hydrogenation. Nature Communications 15, 10660 (2024).

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Oschinski, H., S. Beinlich, K. Reuter and N. Hörmann: On the pH-Dependence of the H_upd Peak of Pt-Group Nanoparticles. Journal of the Electrochemical Society 171 (12), 126501 (2024).

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Stier, S.P., C. Kreisbeck, H. Ihssen, M.A. Popp, J. Hauch, K. Malek, M. Reynaud, T.P.M. Goumans, J. Carlsson, I. Todorov, L. Gold, A. Räder, W. Wenzel, S.T. Bandesha, P. Jacques, F. Garcia-Moreno, O. Arcelus, P. Friederich, S. Clark, M. Maglione, A. Laukkanen, I.E. Castelli, J. Carrasco, M.C. Cabanas, H.S. Stein, O. Ozcan, D. Elbert, K. Reuter, C. Scheurer, M. Demura, S.S. Han, T. Vegge, S. Nakamae, M. Fabrizio and M. Kozdras: Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges. Advanced Materials 36 (45), 2407791 (2024).

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Huang, K., H. Wan, Z. Gong, J. Liu, M. Yan, J. Wu, C. Cui, G. Ye, K. Reuter and H. Fei: Cobalt Single Atom-Catalyzed Formation of LiOH in Li-O₂ Batteries via the Direct 4-Electron Oxygen Reduction Pathway. CCS Chemistry 6 (10), 2502–2514 (2024).

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Wang, Y., Y.-T. Chan, T. Oshima, V. Duppel, S. Bette, K. Küster, A. Gouder, C. Scheurer and B.V. Lotsch: Decoupling of Light and Dark Reactions in a 2D Niobium Tungstate for Light-Induced Charge Storage and On-Demand Hydrogen Evolution. Journal of the American Chemical Society 146 (37), 25467–25476 (2024).

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Bashiri, N., G. Brösigke, E. Gioria, J. Schmidt, M. Konrad, R.L. Oliveira, M. Geske, F. Rosowski, S. Matera, R. Schomäcker, A. Thomas and J.-U. Repke: Core-Shell catalyst particles for tandem catalysis: An experimental/numerical approach towards optimal design. Chemical Engineering Journal 495, 153080 (2024).

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Keller, E., J. Morgenstein, K. Reuter and J. Margraf: Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations. The Journal of Chemical Physics 161 (7), 074104 (2024).

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Yu, D., W. Xu, C. Yuan, Z. Yuan and X. Li: Lead-Based Flow Battery Based on New Pb-Based Anolyte Chemistry. Industrial and Engineering Chemistry Research 63 (26), 11485–11495 (2024).

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Heenen, H., H.S. Pillai, K. Reuter and V.J. Bukas: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis 7 (7), 847–854 (2024).

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Cui, M., K. Reuter and J. Margraf: Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of Chemical Theory and Computation 20 (12), 5276–5290 (2024).

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Kunkel, C., F. Rüther, F. Felsen, C.W.P. Pare, A. Terzi, R. Baumgarten, E. Gioria, R.N. d’Alnoncourt, C. Scheurer, F. Rosowski and K. Reuter: Systematic Exploration of a Multi-Promoter Catalyst Composition Space with Limited Experiments: Non-Oxidative Propane Dehydrogenation to Propylene. ACS Catalysis 14 (11), 9008–9017 (2024).

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Masliuk, L., K. Nam, M.W. Terban, Y. Lee, P. Kube, D. Delgado Muñoz, F. Girgsdies, K. Reuter, R. Schlögl, A. Trunschke, C. Scheurer, M. Zobel and T. Lunkenbein: Linking Bulk and Surface Structures in Complex Mixed Oxides. ACS Catalysis 14 (11), 9018–9033 (2024).

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Oschinski, H., N. Hörmann and K. Reuter: Constant potential energetics of metallic and semiconducting electrodes: A benchmark study on 2D materials. The Journal of Chemical Physics 160 (23), 214706 (2024).

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Rein, V., H. Gao, H. Heenen, W. Sghaier, A.C. Manikas, C. Tsakonas, M. Saedi, J. Margraf, C. Galiotis, G. Renaud, O.V. Konovalov, I.M.N. Groot, K. Reuter and M. Jankowski: Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS Nano 18 (19), 12503–12511 (2024).

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Lai, K.C., D.-J. Liu, W. Huang, Y. Han and J.W. Evans: Thermal Shape Stability of fcc Metal Nanocrystals Synthesized with Faceted Nonequilibrium Shapes. The Journal of Physical Chemistry C 128 (17), 7026–7040 (2024).

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Greten, L., R. Salzwedel, T. Göde, D. Greten, S. Reich, S. Hughes, M. Selig and A. Knorr: Strong Coupling of Two-Dimensional Excitons and Plasmonic Photonic Crystals: Microscopic Theory Reveals Triplet Spectra. ACS Photonics 11 (4), 1396–1411 (2024).

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Vijay, S., H. Heenen, A.R. Singh, K. Chan and J. Voss: Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. Journal of Computational Chemistry 45 (9), 546–551 (2024).

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Hörmann, N., S. Beinlich and K. Reuter: Converging Divergent Paths: Constant Charge vs Constant Potential Energetics in Computational Electrochemistry. The Journal of Physical Chemistry C 128 (13), 5524–5531 (2024).

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Harper, A.F., K. Iwanowski, W.C. Witt, M.C. Payne and M. Simoncelli: Vibrational and thermal properties of amorphous alumina from first principles. Physical Review Materials 8 (4), 043601 (2024).

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Yan, L., R. Ku, J.-G. Si, P.-F. Liu, H. Gao, L. Zhou and B.-T. Wang: Electron-phonon driven charge density wave and superconductivity in a 1T-TaSi₂N₄ monolayer. Physical Review B 109 (13), 134502 (2024).

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Demir, S., A. Tekin, Y.-T. Chan, C. Scheurer, K. Reuter, A.C. Luntz and J. Voss: Factors Affecting the Electron Conductivity in Single Crystal Li₇La₃Zr₂O₁₂ and Li₇P₃S₁₁. ACS Applied Energy Materials 7 (6), 2392–2404 (2024).

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Xu, W., E. Diesen, T. He, K. Reuter and J. Margraf: Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 146 (11), 7698–7707 (2024).

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Hu, X., K.S. Amin, M. Schneider, C. Lim, D. Salahub and C. Baldauf: System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields. Journal of Chemical Theory and Computation 20 (3), 1448–1464 (2024).

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Weiss, T., A. Baklanov, G.S. Michelitsch, K. Reuter, M. Schwarz, M. Garnica and W. Auwärter: Adsorption, Single-Molecule Manipulation, and Self-Assembly of Borazine on Ag(111). Advanced Materials Interfaces 11 (4), 2300774 (2024).

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Sandoval Diaz, L., D. Cruz, M. Vuijk, G. Ducci, M. Hävecker, W. Jiang, M. Plodinec, A. Hammud, D. Ivanov, T. Götsch, K. Reuter, R. Schlögl, C. Scheurer, A. Knop-Gericke and T. Lunkenbein: Metastable nickel-oxygen species modulate rate oscillations during dry reforming of methane. Nature Catalysis 7, 161–171 (2024).

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Hermann, K.: Nanoparticles with cubic symmetry: classification of polyhedral shapes. Journal of Physics: Condensed Matter 36 (4), 045303 (2024).

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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) 9 (93), 5668 (2024).

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2023

Bergmann, N., N. Hörmann and K. Reuter: Ab Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions. Journal of Chemical Theory and Computation 19 (23), 8815–8825 (2023).

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Beinlich, S., G. Kastlunger, K. Reuter and N. Hörmann: Controlled Electrochemical Barrier Calculations without Potential Control. Journal of Chemical Theory and Computation 19 (22), 8323–8331 (2023).

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Eggert, T., N. Hörmann and K. Reuter: Cavity formation at metal-water interfaces. The Journal of Chemical Physics 159 (19), 194702 (2023).

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Vinogradova, O.V., K. Reuter and 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).

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Lai, K.C., C.T. Campbell and J.W. Evans: Size-dependent diffusion of supported metal nanoclusters: mean-field-type treatments and beyond for faceted clusters. Nanoscale Horizons 8 (11), 1556–1567 (2023).

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Zhang, D., H. Li, H. Lu, Z. Yin, Z. Fusco, A. Riaz, K. Reuter, K. Catchpole and 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).

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Stocker, S., H. Jung, G. Csányi, C.F. Goldsmith, K. Reuter and J. Margraf: Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation 19 (19), 6796–6804 (2023).

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Gelžinytė, E., S. Wengert, T.K. Stenczel, H. Heenen, K. Reuter, G. Csányi and N. Bernstein: wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 159 (12), 124801 (2023).

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Dudzinski, A., E. Diesen, H. Heenen, V.J. Bukas and K. Reuter: First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O₂ Adsorption at the Electrified Metal/Water Interface. ACS Catalysis 13 (18), 12074–12081 (2023).

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Dortaj, S. and S. Matera: Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs-von Mises distance. The Journal of Chemical Physics 159 (9), 094110 (2023).

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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: Correction: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 25 (33), 22538–22538 (2023).

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Lee, Y., J. Timmermann, C. Panosetti, C. Scheurer and K. Reuter: Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO₂(100)-c(2 × 2) Reconstruction and (410) Vicinal. The Journal of Physical Chemistry C 127 (35), 17599–17608 (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 62 (36), e202305326 (2023).

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Liu, S., S. Vijay, M. Xu, A. Cao, H. Prats, G. Kastlunger, H. Heenen and N. Govindarajan: Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactions. The Journal of Chemical Physics 159 (8), 084702 (2023).

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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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