Publications of the Institute

Journal Article

Sadeghi, M.; Cascella, F.; Tenberg, V.; Seidel-Morgenstern, A.; Lorenz, H.: Solubility analysis of pharmaceuticals guaifenesin, ketoprofen, and artemisinin in different solvents. Journal of Molecular Liquids 343, 117503 (2021)

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post-print

Journal Article

Sadeghi, M.; Tenberg, V.; Münzberg, S.; Lorenz, H.; Seidel-Morgenstern, A.: Phase equilibria of l–Valine/l–Leucine solid solutions. Journal of Molecular Liquids 340, 117315 (2021)

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post-print

Journal Article

Sadovnichii, R.; Kotelnikova, E.; Lorenz, H.: Thermal Deformations of Crystal Structures in the L-Aspartic Acid/L-Glutamic Acid System and DL-Aspartic Acid. Crystals 11, 1102 (2021)

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Journal Article

Saikia, B.; Pathak, D.; Sarma, B.: Variable stoichiometry cocrystals: occurrence and significance. CrystEngComm 23, pp. 4583 - 4606 (2021)

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Journal Article

Saikia, B.; Seidel-Morgenstern, A.; Lorenz, H.: Role of Mechanochemistry in Solid Form Selection and Identification of the Drug Praziquantel. Crystal Growth & Design 21, pp. 5854 - 5861 (2021)

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Journal Article

Sarna, N.: A Positive and Stable L2-minimization Based Moment Method for the Boltzmann Equation of Gas dynamics. Journal of Computational Physics 440, 110428, 26 pages (2021)

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Journal Article

Sarna, N.; Benner, P.: Data-Driven Model Order Reduction for Problems with Parameter-Dependent Jump-Discontinuities. Computer Methods in Applied Mechanics and Engineering 387, 114168, 30 pages (2021)

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Journal Article

Schneider, P.; Radhakrishnan, M.; Klamt, S.: Systematizing the different notions of growth-coupled product synthesis and a single framework for computing corresponding strain designs. Biotechnology Journal 16, 2100236 (2021)

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Journal Article

Schulze-Niemand, E.; Naumann, M.; Stein, M.: The Activation and Selectivity of the Legionella RavD Deubiquitinase. Frontiers in Molecular Biosciences 8, 770320 (2021)

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Journal Article

Seidel, C.; Nikolic, D.; Felischak, M.; Petkovska, M.; Seidel-Morgenstern, A.; Kienle, A.: Optimization of Methanol Synthesis under Forced Periodic Operation. Processes 9 (5), 872 (2021)

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Journal Article

Shetty, S. C.; Yandrapalli, N.; Pinkwart, K.; Krafft, D.; Vidaković-Koch, T.; Ivanov, I.; Robinson, T.: Directed Signaling Cascades in Monodisperse Artificial Eukaryotic Cells. ACS Nano 15 (10), pp. 15656 - 15666 (2021)

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Journal Article

Shi, H.; Zhang, X.; Sundmacher, K.; Zhou, T.: Model-Based Optimal Design of Phase Change Ionic Liquids for Efficient Thermal Energy Storage. Green Energy & Environment 6 (3), pp. 392 - 404 (2021)

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Journal Article

Shi, H.; Zhou, T.: Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing. Frontiers of Chemical Science and Engineering 15, pp. 49 - 59 (2021)

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Journal Article

Sivakumar, D.; Stein, M.: Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases. Biomolecules 11, 802 (2021)

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Journal Article

Song, Z.; Wang, J.; Sundmacher, K.: Evaluation of COSMO-RS for solid-liquid equilibria prediction of binary eutectic solvent systems. Green Energy & Environment 6 (3), pp. 371 - 379 (2021)

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Journal Article

Sorrentino, A.; Sundmacher, K.; Vidaković-Koch, T.: Decoupling oxygen and water transport dynamics in polymer electrolyte membrane fuel cells through frequency response methods based on partial pressure perturbations. Electrochimica Acta 390, 138788 (2021)

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Journal Article

Starke, R.; Siles, J. A.; Fernandes, M. L. P.; Schallert, K.; Benndorf, D.; Plaza, C.; Jehmlich, N.; Delgado-Baquerizo, M.; Bastida, F.: The structure and function of soil archaea across biomes. Journal of Proteomics 237, 104147 (2021)

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Journal Article

Staufer, O.; De Lora, J. A.; Bailoni, E.; Bazrafshan, A.; Benk, A. S.; Jahnke, K.; Manzer, Z. A.; Otrin, L.; Díez Pérez, T.; Sharon, J. et al.; Steinkühler, J.; Adamala, K. P.; Jacobson, B.; Dogterom, M.; Göpfrich, K.; Stefanovic, D.; Atlas, S. R.; Grunze, M.; Lakin, M. R.; Shreve, A. P.; Spatz, J. P.; López, G. P.: Building a community to engineer synthetic cells and organelles from the bottom-up. eLife 10, e73556 (2021)

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Journal Article

Stoll, A.; Benner, P.: Machine Learning for Material Characterization with an Application for Predicting Mechanical Properties. GAMM-Mitteilungen: Special Issue: Scientific Machine Learning - Part I 44 (1), e202100003, 21 pages (2021)

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Journal Article

Stracy, M.; Schweizer, J.; Sherratt, D. J.; Kapanidis, A. N.; Uphoff, S.; Lesterlin, C.: Transient non-specific DNA binding dominates the target search of bacterial DNA-binding proteins. Molecular Cell 81 (7), pp. 1499 - 1514 (2021)

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Journal Article

Triemer, S.; Schulze, M.; Wriedt, B.; Schenkendorf, R.; Ziegenbalg, D.; Krewer, U.; Seidel-Morgenstern, A.: Kinetic analysis of the partial synthesis of artemisinin: Photooxygenation to the intermediate hydroperoxide. Journal of Flow Chemistry 11, pp. 641 - 659 (2021)

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Journal Article

Uebbing, J.; Biegler, L. T.; Rihko-Struckmann, L.; Sager, S.; Sundmacher, K.: Optimization of Pressure Swing Adsorption via a Trust-Region Filter Algorithm and Equilibrium Theory. Computers & Chemical Engineering 151, 107340 (2021)

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Journal Article

Van Den Bossche, T.; Arntzen, M. Ø.; Becher, D.; Benndorf, D.; Eijsink, V. G. H.; Henry, C.; Jagtap, P. D.; Jehmlich, N.; Juste, C.; Kunath, B. J. et al.; Mesuere, B.; Muth, T.; Pope, P. B.; Seifert, J.; Tanca, A.; Uzzau, S.; Wilmes, P.; Hettich, R. L.; Armengaud, J.: The Metaproteomics Initiative: a coordinated approach for propelling the functional characterization of microbiomes. Microbiome 9 (1), 243 (2021)

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Journal Article

Van Den Bossche, T.; Kunath, B. J.; Schallert, K.; Schäpe, S. S.; Abraham, P. E.; Armengaud, J.; Arntzen, M. Ø.; Bassignani, A.; Benndorf, D.; Fuchs, S. et al.; Giannone, R. J.; Griffin, T. J.; Hagen, L. H.; Halder, R.; Henry, C.; Hettich, R. L.; Heyer, R.; Jagtap, P.; Jehmlich, N.; Jensen, M.; Juste, C.; Kleiner, M.; Langella, O.; Lehmann, T.; Leith, E.; May, P.; Mesuere, B.; Miotello, G.; Peters, S. L.; Pible, O.; Reichl, U.; Renard, B. Y.; Schiebenhoefer, H.; Scryba, A.; Tanca, A.; Trappe, K.; Trezzi, J.-P.; Uzzau, S.; Verschaffelt, P.; von Bergen, M.; Wilmes, P.; Wolf, M.; Martens, L.; Muth, T.: Critical Assessment of Metaproteome Investigation (CAMPI): A Multi-Lab Comparison of Established Workflows. Nature Communications 12 (1), 7305 (2021)

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Journal Article

Vetterman, J.; Sauerzapf, S.; Naumann, A.; Beitelschmidt, M.; Herzig, R.; Benner, P.; Saak, J.: Model Order Reduction Methods for Coupled Machine Tool Models. MM Science Journal (Special Issue: ICTIMT2021), pp. 4652 - 4659 (2021)

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Journal Article

Vidaković-Koch, T.; Miličić, T.; Živković, L. A.; Chan, H. S.; Krewer, U.; Petkovska, M.: Nonlinear frequency response analysis: a recent review and perspectives. Current Opinion in Electrochemistry 30, 100851 (2021)

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Journal Article

Walke, D.; Schallert, K.; Ramesh, P.; Benndorf, D.; Lange, E.; Reichl, U.; Heyer, R.: MPA_Pathway_Tool: User-Friendly, Automatic Assignment of Microbial Community Data on Metabolic Pathways. International Journal of Molecular Sciences 22 (20), 10992 (2021)

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Journal Article

Walter, J. P.; Brune, A.; Seidel-Morgenstern, A.; Hamel, C.: Model‐based Analysis of Fixed‐bed and Membrane Reactors of Various Scale. Chemie Ingenieur Technik 93 (5), pp. 819 - 824 (2021)

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Journal Article

Walter, J. P.; Brune, A.; Seidel-Morgenstern, A.; Hamel, C.: Process Intensification of the Propane Dehydrogenation Considering Coke Formation, Catalyst Deactivation and Regeneration—Transient Modelling and Analysis of a Heat-Integrated Membrane Reactor. Catalysts 11, 1056 (2021)

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Journal Article

Wang, M.; Weber, A.; Hartig, R.; Zheng, Y.; Krafft, D.; Vidaković-Koch, T.; Zuschratter, W.; Ivanov, I.; Sundmacher, K.: Scale up of Transmembrane NADH Oxidation in Synthetic Giant Vesicles. Bioconjugate Chemistry 32 (5), pp. 897 - 903 (2021)

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Journal Article

Wang, Z.; Song, Z.; Zhou, T.: Machine Learning for Ionic Liquid Toxicity Prediction. Processes 9 (1), 65 (2021)

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Journal Article

Wohlfromm, F.; Richter, M.; Otrin, L.; Seyrek, K.; Vidaković-Koch, T.; Kuligina, E.; Richter, V.; Koval, O.; Lavrik, I. N.: Interplay Between Mitophagy and Apoptosis Defines a Cell Fate Upon Co-treatment of Breast Cancer Cells With a Recombinant Fragment of Human κ-Casein and Tumor Necrosis Factor-Related Apoptosis-Inducing Ligand. Frontiers in Cell and Developmental Biology 8, 617762 (2021)

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Journal Article

Wu, Y.; Bissinger, T.; Genzel, Y.; Liu, X.; Reichl, U.; Tan, W.-S.: High cell density perfusion process for high yield of influenza A virus production using MDCK suspension cells. Applied Microbiology and Biotechnology 105 (4), pp. 1421 - 1434 (2021)

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Journal Article

Wünsche, S.; Yuan, L.; Seidel-Morgenstern, A.; Lorenz, H.: A Contribution to the Solid State Forms of Bis(demethoxy)curcumin: Co-Crystal Screening and Characterization. Molecules 26, 720 (2021)

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Journal Article

Xu, J.; Peng, Z.; Rong, S.; Jin, H.; Guo, L.; Zhang, X.; Zhou, T.: Model-based thermodynamic analysis of supercritical water gasification of oil-containing wastewater. Fuel 306, 121767 (2021)

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Journal Article

Yalçin-Özkat, G.: Molecular Modeling Strategies of Cancer Multidrug Resistance. Drug Resistance Updates 59, 100789 (2021)

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Journal Article

Yıldız, S.; Goyal, P. K.; Benner, P.; Karasözen, B.: Learning Reduced-order Dynamics for Parametrized Shallow Water Equations from Data. International Journal for Numerical Methods in Fluids 93 (8), pp. 2803 - 2821 (2021)

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Journal Article

Zafar, S.; Perveen, S.; Cheema, A.; Qamar, S.: Analysis of temperature variations in fixed-bed columns using non-isothermal and non-equilibrium transport model. Thermal Science 25 (5 Part B), pp. 3857 - 3871 (2021)

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Journal Article

Zafar, S.; Perveen, S.; Qamar, S.: Discontinuous Galerkin scheme for solving non-isothermal and non-equilibrium model of liquid chromatography. Journal of Liquid Chromatography & Related Technologies 44 (1-2), pp. 52 - 69 (2021)

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Journal Article

Zhang, E.; Osipova, N.; Sokolov, M.; Maksimenko, O.; Semyonkin, A.; Wang, M.; Grigartzik, L.; Gelperina, S.; Sabel, B. A.; Henrich-Noack, P.: Exploring the systemic delivery of a poorly water-soluble model drug to the retina using PLGA nanoparticles. European Journal of Pharmaceutical Sciences 164, 105905 (2021)

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Journal Article

Zhang, X.; Ding, X.; Song, Z.; Zhou, T.; Sundmacher, K.: Integrated Ionic Liquid and Rate‐Based Absorption Process Design for Gas Separation: Global Optimization Using Hybrid Models. AIChE Journal 67 (10), 17340 (2021)

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Journal Article

Zhang, X.; Wang, J.; Song, Z.; Zhou, T.: Data-Driven Ionic Liquid Design for CO2 Capture: Molecular Structure Optimization and DFT Verification. Industrial & Engineering Chemistry Research 60 (27), pp. 9992 - 10000 (2021)

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Journal Article

Zhang, X.; Zhou, T.; Ng, K. M.: Optimization‐based cosmetic formulation: Integration of mechanistic model, surrogate model, and heuristics. AIChE Journal 67 (1), e17064 (2021)

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Journal Article

Zhou, T.; Gani, R.; Sundmacher, K.: Hybrid data-driven and mechanistic modeling approaches for multiscale material and process design. Engineering 7 (9), pp. 1231 - 1238 (2021)

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Journal Article

Zhou, T.; Shi, H.; Ding, X.; Zhou, Y.: Thermodynamic modeling and rational design of ionic liquids for pre-combustion carbon capture. Chemical Engineering Science 229, 116076 (2021)

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2020

Journal Article

Aliyev, N.; Benner, P.; Mengi, E.; Voigt, M.: A Subspace Framework for H_∞-Norm Minimization. SIAM Journal on Matrix Analysis and Applications 41 (2), pp. 928 - 956 (2020)

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Journal Article

Altaf, H.; Vorhauer, N.; Tsotsas, E.; Vidaković-Koch, T.: Steady-State Water Drainage by Oxygen in Anodic Porous Transport Layer of Electrolyzers: A 2D Pore Network Study. Processes 8, 362 (2020)

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Journal Article

Alvarado Perea, L.; Colín Luna, J. A.; López Gaona, A.; Wolff, T.; Pacheco Sosa, J. G.; García Martínez, J. C.: Simultaneous adsorption of quinoline and dibenzothiophene over Ni-based mesoporous materials at different Si/Al ratio. Catalysis Today 353, pp. 26 - 38 (2020)

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post-print

Journal Article

Bechtel, S.; Bayer, B.; Vidaković-Koch, T.; Wiser, A.; Vogel, H.; Sundmacher, K.: Precise determination of LJ parameters and Eucken correction factors for a more accurate modeling of transport properties in gases. Heat and Mass Transfer 56 (8), pp. 2515 - 2527 (2020)

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