2025 Publications of the
Theory Department

2025 | 2024 | 2023 | 2022

Journal Article (51)

2025
Journal Article
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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Riccius, F., N. Bergmann, H. Heenen and K. Reuter: Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation At Cu(111). Advanced Science 12 (48), e13878 (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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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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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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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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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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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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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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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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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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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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Thesis - PhD (4)

2025
Thesis - PhD
Cui, M.: Density Functional Tight Binding Theory Informed Multi-fidelity Machine Learning. Humboldt-Universität zu Berlin
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Dudzinski, A.: First Step of the Oxygen Reduction Reaction: A Computational Study of O2 Adsorption at Electrified Metal/Water Interfaces. Freie Universität Berlin
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Keller, E.: Low-Cost Electronic Structure Methods for Computational Materials Science. Freie Universität Berlin
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Thesis - PhD
Oschinski, H.: Efficient Modeling of Interfacial Capacitance Effects in Computational Electrochemistry. Technische Universität Berlin
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