Publications of the Max Planck Institute

Journal Article

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)

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Cabral, T. L. G.; Brussolo da Silva, J. P.; Tormena, C. F.; Stein, M.: Molecular Recognition and Chiral Discrimination from NMR and Multi‐Scale Simulations. Chemistry – A European Journal 31 (25), e202404694 (2025)

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Journal Article

Cao, S.; Nüske, F.; Liu, B.; Soley, M.; Huang, X.: AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics. Journal of Chemical Theory and Computation 21 (9), pp. 4855 - 4866 (2025)

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Journal Article

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)

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Journal Article

Carson, E.; Chen, X.; Liu, X.: Mixed Precision HODLR Matrices. SIAM Journal on Scientific Computing 47 (3), pp. A1408 - A1435 (2025)

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Journal Article

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)

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Journal Article

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)

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Journal Article

Chuiko, S.; Chuiko, O.; Diachenko, D.: Autonomous Boundary-Value Problem Unsolved with Respect to the Derivative. Journal of Mathematical Sciences (United States) 287, pp. 519 - 532 (2025)

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Journal Article

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)

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External

Journal Article

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)

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Journal Article

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)

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Journal Article

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)

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Journal Article

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)

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Journal Article

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)

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Journal Article

Ganzer, C.; Patrizio, P.; Mac Dowell, N.: Net zero in power and industry—creating or destroying value and jobs? iScience 28 (4), 112185 (2025)

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Journal Article

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. Computer Methods in Applied Mechanics and Engineering (accepted)

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Journal Article

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)

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Journal Article

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)

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Journal Article

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)

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Journal Article

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

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Journal Article

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)

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External

Journal Article

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)

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Journal Article

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)

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Journal Article

Klamt, S.; Zanghellini, J.; Kamp von, A.: Minimal cut sets in metabolic networks: from conceptual foundations to applications in metabolic engineering and biomedicine. Briefings in Bioinformatics 26 (2), bbaf188 (2025)

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Journal Article

Klein, T.; Minakowski, P.; Sager, S.: Flexible Patched Brain Transformer model for EEG decoding. Scientific Reports 15, 10935 (2025)

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Journal Article

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)

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Journal Article

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)

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Journal Article

Kranert, L.; Kok, R.; Neumann, A.-S.; Kienle, A.; Duvigneau, S.: Estimation of PHA concentrations from cell density data in Cupriavidus necator. Applied Microbiology and Biotechnology 109, 11 (2025)

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Journal Article

Küchler, J.; Opitz, P.; Jordan, I.; Genzel, Y.; Benndorf, D.; Reichl, U.: Quantification of intracellular influenza A virus protein dynamics in different host cells after seed virus adaptation. Applied Microbiology and Biotechnology 109, 74 (2025)

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Journal Article

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)

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Journal Article

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)

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Journal Article

Leipold, J.; Nikolic, D.; Seidel-Morgenstern, A.; Kienle, A.: Optimization of methanol synthesis under forced periodic operation in a non-isothermal fixed-bed reactor. Computers & Chemical Engineering 196, 109040 (2025)

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Journal Article

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)

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Journal Article

Matsuda, T.; Hoang, N.-H.: Medium engineering of lipase‐catalyzed reaction usingCO2. Journal of the American Oil Chemists' Society 102 (2), pp. 401 - 412 (2025)

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Journal Article

Mlinarić, P.; Benner, P.; Gugercin, S.: Interpolatory H₂-Optimality Conditions for Structured Linear Time-invariant Systems. SIAM Journal on Numerical Analysis 63 (2), pp. 949 - 975 (2025)

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Journal Article

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)

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Journal Article

Mosqueda-Frómeta, O.; Andujar, I.; Mosqueda-Rodríguez, G. M.; Pestryakov, A.; Companioni, B.; Tapia y Figueroa, M. d. L.; Concepción, O.; Escalona, M.; Bogdanchikova, N.; Lorenzo, J. C.: Mini-review: Application of nanoparticles in plant biotechnology and agriculture. In Vitro Cellular & Developmental Biology - Plant (2025)

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Journal Article

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)

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Journal Article

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)

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Journal Article

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)

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Journal Article

Patel, B.; Sorrentino, A.; Vidaković-Koch, T.: Data-driven analysis of electrochemical impedance spectroscopy using the Loewner framework. iScience 28 (3), 111987 (2025)

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Journal Article

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)

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Journal Article

Peterson, L.; Forootani, A.; Sanchez Medina, E. I.; Gosea, I. V.; Sundmacher, K.; Benner, P.: Towards Digital Twins for Power-to-X Processes: Comparing Surrogate Models for a Catalytic CO2 Methanation Reactor. IEEE Transactions on Automation Science and Engineering (2025)

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Journal Article

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)

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Journal Article

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: LigniFrac: Proof of concept of a scalable continuous lignin fractionation process. Chemical Engineering Journal 510, 161113 (2025)

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Journal Article

Puteanus, S.; Miličić, T.; Feldmann, U.; Vidaković-Koch, T.: Efficiency improvement by pulsed water electrolysis: An unjustified hope. International Journal of Hydrogen Energy 113, pp. 478 - 484 (2025)

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Journal Article

Qin, H.; Wang, Z.; Ruan, J.; Wei, F.; Yuan, Z.; Jiao, W.; Qi, G.; Liu, Y.: Integrating machine learning model and computer-aided molecular design toward rational ionic liquid selection for separating fluorinated refrigerants. Separation and Purification Technology 356 (Part A), 129796 (2025)

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Journal Article

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)

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Journal Article

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

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