OA Publications of the Max Planck Institute

Bradde, T.; Grivet-Talocia, S.; Aumann, Q.; Gosea, I. V.: A Modified AAA Algorithm for Learning Stable Reduced-Order Models from Data. Journal of Scientific Computing 103 (1), 14 (2025)

Carlucci, A.; Gosea, I. V.; Grivet-Talocia, S.: Data-Driven Modeling of Weakly Nonlinear Circuits via Generalized Transfer Function Approximation. IEEE Access 13, pp. 2746 - 2762 (2025)

Carson, E.; Lund, K.; Ma, Y.; Oktay, E.: Reorthogonalized Pythagorean variants of block classical Gram-Schmidt. SIAM journal on Matrix Analysis and Applications 46 (1), pp. 310 - 340 (2025)

Dam, A. P.; Franz, T.; Papakonstantinou, G.; Sundmacher, K.: Catalyst Dissolution in Pem Water Electrolysis: Influence of Time, Current Density and Iridium Ion Transport in Single-Pass and Recirculation Water Flow Modes. Applied Catalysis B: Environment and Energy 365, 124946 (2025)

Duch, K.; Kozachynskyi, V.; Rätze, K. H. G.; Illner, M.; Sundmacher, K.; Repke, J.-U.: Enhancing Reactive Microemulsion Processes: Dynamic Optimization and Cyclic Semibatch Operation for the Reductive Amination of Undecanal in a Mini-Plant. Industrial & Engineering Chemistry Research 64, pp. 520 - 534 (2025)

Elmaci, D. N.; Hopping, G.; Hoffmann, W.; Muttenthaler, M.; Stein, M.: The structural integrity of human TFF1 under reducing conditions. Redox Biology 81, 103534 (2025)

Fernandes, R. P.; Göbel, S.; Reiter, M.; Bryan, A.; Altomonte, J.; Genzel, Y.; Peixoto, C.: Streamlining the purification of a clinical-grade oncolytic virus for therapeutic applications. Separation and Purification Technology 354, 128769 (2025)

Forootani, A.; Goyal, P. K.; Benner, P.: A Robust Sparse Identification of Nonlinear Dynamics Approach by Combining Neural Networks and an Integral Form. Engineering Applications of Artificial Intelligence 149, 110360 (2025)

Gänsch, J.; Gamm, I.; Seidel-Morgenstern, A.; Lorenz, H.: Applicability of Fluidized Bed Crystallization for Separation of Enantiomers Forming Needle-Shaped Crystals. Organic Process Research & Development 29 (2), pp. 430 - 439 (2025)

Goldhahn, R.; Minor, A.-J.; Rihko-Struckmann, L.; Ohl , S.-W.; Pfeiffer, P.; Ohl, C.-D.; Sundmacher, K.: Recycling of Bulk Polyamide 6 by Dissolution- Precipitation in CaCl2-EtOH-H2O Mixtures. Recycling 10 (1), 5 (2025)

Goyal, P. K.; Yildiz, S.; Benner, P.: Deep Learning for Structure-Preserving Universal Stable Koopman-Inspired Embeddings for Nonlinear Canonical Hamiltonian Dynamics. Machine Learning: Science and Technology 6 (1), 015063 (2025)

Gutierrez, M.; Vhora, K.; Ghaffari, S.; Janiga, G.; Seidel-Morgenstern, A.; Lorenz, H.; Schulze, P.: Experimental study and modeling of a droplet CO2 absorber for the carbon-negative soda ash production. Chemical Engineering Science 305, 121133 (2025)

Heiland, J.; Yongho, K.: Polytopic Autoencoders with Smooth Clustering for Reduced-order Modelling of Flows. Journal of Computational Physics 521 (Part 1), 113526 (2025)

Ilter, M.; Escorcia Cabrera, A.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM Calculations. Journal of Chemical Information and Modeling 65 (2), pp. 921 - 936 (2025)

Karachalios, D.; Gosea, I. V.; Gkimisis, L.; Antoulas, A. C.: Data-Driven Quadratic Modeling in the Loewner Framework from Input-Output Time-Domain Measurements. SIAM Journal on Applied Dynamical Systems 24 (1), pp. 457 - 500 (2025)

Keßler, T.; Plate, C.; Behrens, J.; Martensen , C. J.; Leipold, J.; Kaps, L.; Seidel-Morgenstern, A.; Sager, S.; Kienle, A.: Two degrees of freedom control of a multistage power-to-methanol reactor. Computers and Chemical Engineering 192, 108893 (2025)

Komarova, A. O.; Warne, C. M.; Pétremand, H.; König-Mattern, L.; Stöckelmaier, J.; Oostenbrink, C.; Guebitz, G. M.; Luterbacher, J.; Pellis, A.: Xylose Acetals ‐ a New Class of Sustainable Solvents and Their Application in Enzymatic Polycondensation. ChemSusChem 18 (6), e202401877 (2025)

König-Mattern, L.; Rihko-Struckmann, L.; Sundmacher, K.: Systematic solvent selection enables the fractionation of wet microalgal biomass. Separation and Purification Technology 354 (Part 8), 129462 (2025)

Kumar, V.; Heiland, J.; Benner, P.: Exponential Synchronization of bi-directional associative memory Neural Networks with Delay on Arbitrary Time Domains. Neural Computing and Applications 37, pp. 6383 - 6400 (2025)

Kweyu, C. M.; Khoromskaia, V.; Khoromskij, B.; Stein, M.; Benner, P.: Solution Decomposition for the Nonlinear Poisson-Boltzmann Equation using the Range-Separated Tensor Format. SIAM Journal on Scientific Computing 47 (1), pp. B87 - B107 (2025)

Marek, W. K.; Lee, J. W.; Seidel-Morgenstern, A.; Antos, D.: Separation of nonracemic mixtures of enantiomers by achiral simulated moving bed chromatography. Separation and Purification Technology 361, 131497 (2025)

Moqvist, S.; Chen, W.; Schreiner, M.; Nüske, F.; Olsson, S.: Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics. Journal of Chemical Theory and Computation 21 (5), pp. 2535 - 2545 (2025)

Otta, J.; Mikuláštík, J.; Šípka, R.; Stein, M.; Kühne, I. A.; Vrňata, M.; Vlček, J.: Fullerene-Doped Poly(ionic liquids) as Small Molecular Gas Sensors─Control of Intermolecular Interactions. ACS Omega 10 (1), pp. 1364 - 1372 (2025)

Palitta, D.; Tomljanović, Z.; Nakić, I.; Saak, J.: Efficient Solution of Sequences of Parametrized Lyapunov Equations with Applications. Numerical Linear Algebra with Applications 32 (1), e2604 (2025)

Panjikkaran, I. W.; Nentwich, C.; Franke, R.; Seidel-Morgenstern, A.: Model-based approach for specifying requirements on membranes to be applicable in membrane reactors of the extractor type. Chemical Engineering Journal 507, 158960 (2025)

Peitz, S.; Harder, H.; Nüske, F.; Philipp, F.; Schaller, M.; Worthmann, K.: Equivariance and partial observations in Koopman operator theory for partial differential equations. Journal of Computational Dynamics 12 (2), pp. 305 - 324 (2025)

Peterson, L.; Gosea, I. V.; Benner, P.; Sundmacher, K.: Digital Twins in Process Engineering: An Overview on Computational and Numerical Methods. Computers and Chemical Engineering 193, 108917 (2025)

Savchenko, M. O.; Skrypnik, I. I.; Yevgenieva, Y.: A Note on the Weak Harnack Inequality for Unbounded Minimizers of Elliptic Functionals with Generalized Orlicz Growth. Annali di matematica pura ed applicata (2025)

Sethi, S.; Zhang, X.; Sundmacher, K.: Process-driven solvent screening for efficient extractive distillation using interpolative rational functions. Chemical Engineering Science 301, 120675 (2025)

Sorrentino, A.; Sivasankaran, M.; Vidaković-Koch, T.: Demystifying Z-behavior of hydrogen in electrochemical CO2reduction. Electrochimica Acta 514, 145535 (2025)

Yildiz, S.; Goyal, P. K.; Benner, P.: Structure-Preserving Learning for Multi-Symplectic PDEs. Advanced Modeling and Simulation in Engineering Sciences (accepted)

Vettermann, J.; Aumann, Q.; Saak, J.; Benner, P.: Rechenzeitsparende Modellierung. In: Thermo-energetische Gestaltung von Werkzeugmaschinen, pp. 199 - 212 (Ed. Brecher, C.). Springer Vieweg, Wiesbaden (2025)

Guo, L.; Heiland, J.; Nüske, F.: Koopman-based Control for Stochastic Systems: Application to Enhanced Sampling. 11th Vienna International Conference on Mathematical Modelling MATHMOD 2025 , Vienna, Austria, February 19, 2025 - February 21, 2025. IFAC-PapersOnLine 59 (1), pp. 283 - 288 (2025)

Zuyev, A.; Pellicano, F.; Zippo, A.; Iarriccio, G.: Dynamic Modelling of a Controlled Orthotropic Plate: Analytic and Data-Driven Approaches in the Frequency Domain. In: Conference Proceedings: International Mechanical Engineering Congress and Exposition, Volume 5: Dynamics, Vibration, and Control, Vol. 5, IMECE2024-145739, V005T07A052. International Mechanical Engineering Congress & Exposition IMECE 2024, Portland, Oregon, USA, November 17, 2024 - November 21, 2024. ASME, New York (2025)

Christ, S.; Fritzsch, B.; Grossmann, Y. V.; Kempf, D.; Linxweiler, J.; Löffler, F.; Riedl, L.; Thiele, J. P.; Wagner, A. S.; Zanon, L. et al.; Assmann, C.; Brömmel, D.; Caspart, R.; Dogan, M.; Fillinger, S.; Frangenberg, J.; Franke, M.; Frey, A.; Hagenberg, J.; Haupt, C.; Kushnarenko, V.; Neuwirth, S.; Ribizel, T.; Saak, J.; Schieberle, A.; Schima-Voigt, K.; Schmidt, P.; Seibold, H.; Speck, R.; Vleugel, M.; Wellmann, A.; Wieder, P.; Wittke, S.: Code for Science: Bessere Forschung durch bessere Forschungssoftwarekompetenzen, Zenodo, (2025)

Benner, P.; Khoromskij, B. N.; Khoromskaia, V.; Sun, B.: A Mesh-Free Hybrid Chebyshev-Tucker Tensor Format with Applications to Multi-Particle Modelling. (2025)

Cao, S.; Nüske, F.; Liu, B.; Soley, M.; Huang, X.: AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics. (2025)

Chang Dominguez, D.; Dam, A. P.; Richter, T.; Sundmacher, K.; Alia, S. M.: Application of a Temporal Multiscale Method for Efficient Simulation of Degradation in PEM Water Electrolysis under Dynamic Operation. Computers and Chemical Engineering 198, 109083 (2025)

Gkimisis, L.; Aretz, N.; Tezzele, M.; Richter, T.; Benner, P.; Willcox, K. E.: Non-Intrusive Reduced-Order Modeling for Dynamical Systems with Spatially Localized Features. (2025)

Gkimisis, L.; Pontes Duff, I.; Goyal, P. K.; Benner, P.: On the Representation of Energy-Preserving Quadratic Operators with Application to Operator Inference. (2025)

Mlinarić, P.; Benner, P.; Gugercin, S.: Interpolatory H₂-Optimality Conditions for Structured Linear Time-invariant Systems. SIAM Journal on Numerical Analysis (accepted)

Monem Abdelhafez, S.; Benner, P.; Lessig, C.: SIGGRAPH: G: Improved Projective Dynamics Global Using Snapshots-based Reduced Bases. (2025)

Plate, C.; Hahn, M.; Klimek, A.; Ganzer, C.; Sundmacher, K.; Sager, S.: An analysis of optimization problems involving ReLU neural networks. (2025)

Sanchez Medina, E. I.; Sundmacher, K.: Graph Neural Networks embedded into Margules model for vapor-liquid equilibria prediction. (2025)