Publications of the Institute

Journal Article

Redmann, M.; Pontes Duff, I.: Full State Approximation by Galerkin Projection Reduced Order Models for Stochastic and Bilinear Systems. Applied Mathematics and Computation 420, 126561 (2022)

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Journal Article

Rodrigues Correia Ramos, J.; Bissinger, T.; Genzel, Y.; Reichl, U.: Impact of Influenza A Virus Infection on Growth and Metabolism of Suspension MDCK Cells Using a Dynamic Model. Metabolites 12 (3), 239 (2022)

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Journal Article

Roy, N.; Dürr, R.; Bück, A.; Kumar, J.; Sundar, S.: Numerical methods for particle agglomeration and breakage in lid-driven cavity flows at low Reynolds numbers. Mathematics and Computers in Simulation 192, pp. 33 - 49 (2022)

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Journal Article

Saikia, B.; Seidel-Morgenstern, A.; Lorenz, H.: Multicomponent Materials to Improve Solubility: Eutectics of Drug Aminoglutethimide. Crystals 12 (1), 40 (2022)

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Journal Article

Sanchez Medina, E. I.; Linke, S.; Stoll, M.; Sundmacher, K.: Graph neural networks for the prediction of infinite dilution activity coefficients. Digital Discovery 1 (3), pp. 216 - 225 (2022)

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Journal Article

Schallert, K.; Verschaffelt, P.; Mesuere, B.; Benndorf, D.; Martens, L.; Van Den Bossche, T.: Pout2Prot: An Efficient Tool to Create Protein (Sub)groups from Percolator Output Files. Journal of Proteome Research 21 (4), pp. 1175 - 1180 (2022)

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Journal Article

Schlüter, D.; Schulze-Niemand, E.; Stein, M.; Naumann, M.: Ovarian tumor domain proteases in pathogen infection. Trends in Microbiology 30 (1), pp. 22 - 33 (2022)

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Journal Article

Schneider, P.; Bekiaris, P. S.; Kamp von, A.; Klamt, S.: StrainDesign: a Comprehensive Python Package for Computational Design of Metabolic Networks. Bioinformatics 38 (21), pp. 4981 - 4983 (2022)

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Journal Article

Schulze-Niemand, E.; Naumann, M.; Stein, M.: Substrate‐assisted activation and selectivity of the bacterial RavD effector deubiquitinylase. Proteins: Structure, Function, and Bioinformatics 90 (4), pp. 947 - 958 (2022)

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Journal Article

Scoma, A.; Khor, W.; Coma, M.; Heyer, R.; Props, R.; Bouts, T.; Benndorf, D.; Li, D.; Zhang, H.; Rabaey, K.: Lignocellulose Fermentation Products Generated by Giant Panda Gut Microbiomes Depend Ultimately on pH Rather than Portion of Bamboo: A Preliminary Study. Microorganisms 10 (5), 978 (2022)

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Journal Article

Seidel, C.; Nikolić, D.; Felischak, M.; Petkovska, M.; Seidel-Morgenstern, A.; Kienle, A.: Forced Periodic Operation of Methanol Synthesis in an Isothermal Gradientless Reactor. Chemical Engineering & Technology 45 (12), pp. 2261 - 2272 (2022)

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Journal Article

Smit, A. T.; Verges, M.; Schulze, P.; van Zomeren, A.; Lorenz, H.: Laboratory- to Pilot-Scale Fractionation of Lignocellulosic Biomass Using an Acetone Organosolv Process. ACS Sustainable Chemistry & Engineering 10 (32), pp. 10503 - 10513 (2022)

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Journal Article

Song , Z.; Long, N. V. D.; Qin, H.; Tran, N. N.; Fulcheri, L.; Hessel, V.; Sundmacher, K.: Thermal-plasma-assisted renewable hydrogen and solid carbon production from ionic liquid-based biogas upgrading: A process intensification study. Chemical Engineering and Processing - Process Intensification 180, 108777 (2022)

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Journal Article

Svitnič, T.; Sundmacher, K.: Renewable methanol production: Optimization-based design, scheduling and waste-heat utilization with the FluxMax approach. Applied Energy 326, 120017 (2022)

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Journal Article

Sydor, S.; Dandyk, C.; Schwerdt, J.; Manka, P.; Benndorf, D.; Lehmann, T.; Schallert, K.; Wolf, M.; Reichl, U.; Canbay, A. et al.; Bechmann, L. P.; Heyer, R.: Discovering Biomarkers for Non-Alcoholic Steatohepatitis Patients with and without Hepatocellular Carcinoma Using Fecal Metaproteomics. International Journal of Molecular Sciences 23 (16), 8841 (2022)

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Journal Article

Tan, Q.; Hosseini, S. A.; Seidel-Morgenstern, A.; Thévenin, D.; Lorenz, H.: Modeling ice crystal growth using the lattice Boltzmann method. Physics of Fluids 34, 013311 (2022)

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Journal Article

Tenberg, V.; Sadeghi, M.; Seidel-Morgenstern, A.; Lorenz, H.: Bypassing thermodynamic limitations in the Crystallization-based separation of solid solutions. Separation and Purification Technology 283, 120169 (2022)

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Journal Article

Thiele, S.; Kamp von, A.; Bekiaris, P. S.; Schneider, P.; Klamt, S.: CNApy: a CellNetAnalyzer GUI in Python for Analyzing and Designing Metabolic Networks. Bioinformatics 38 (5), pp. 1467 - 1469 (2022)

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Journal Article

Tian, T.; Liu, M.; Li, Y.; Han, J.; Ren, L.; Lorenz, H.; Wu, Q.; Chen, J.: β-Cyclodextrin carbon-based nanoparticles with a core–shell–shell structure for efficient adsorption of crystal violet and bisphenol A. Particuology 62, pp. 88 - 97 (2022)

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Journal Article

Tolonen, A. C.; Beauchemin, N.; Bayne, C.; Li, L.; Tan, J.; Lee, J.; Meehan, B. M.; Meisner, J.; Millet, Y.; LeBlanc, G. et al.; Kottler, R.; Rapp, E.; Murphy, C.; Turnbaugh, P. J.; von Maltzahn, G.; Liu, C. M.; van Hylckama Vlieg, J. E. T.: Synthetic glycans control gut microbiome structure and mitigate colitis in mice. Nature Communications 13 (1), 1244 (2022)

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Journal Article

Vettermann, J.; Steinert, A.; Brecher, C.; Benner, P.; Saak, J.: Compact Thermo-Mechanical Models for the Fast Simulation of Machine Tools with Nonlinear Component Behavior. at-Automatisierungstechnik 70 (8), pp. 692 - 704 (2022)

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Journal Article

Wang, Z.; Zhou, T.; Sundmacher, K.: Interpretable machine learning for accelerating the discovery of metal-organic frameworks for ethane/ethylene separation. Chemical Engineering Journal 444, 136651 (2022)

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Journal Article

Wang, Z.; Zhou, Y.; Zhou, T.; Sundmacher, K.: Identification of Optimal Metal-Organic Frameworks by Machine Learning: Structure Decomposition, Feature Integration, and Predictive Modeling. Computers & Chemical Engineering 160, 107739 (2022)

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post-print

supplementary-material

Journal Article

Weber, S.; Zimmermann, R. T.; Bremer, J.; Abel, K. L.; Poppitz, D.; Prinz, N.; Ilsemann, J.; Wendholt, S.; Yang, Q.; Pashminehazar, R. et al.; Monaco, F.; Cloetens, P.; Huang, X.; Kübel, C.; Kondratenko, E.; Bauer, M.; Bäumer, M.; Zobel, M.; Gläser, R.; Sundmacher, K.; Sheppard, T. L.: Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation. ChemCatChem 14 (8), e202101878 (2022)

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Journal Article

Wen, H.; Su, Y.; Wang, Z.; Jin, S.; Ren, J.; Shen, W.; Eden, M.: A systematic modeling methodology of deep neural network‐based structure‐property relationship for rapid and reliable prediction on flashpoints. AIChE Journal 68 (1), 17402 (2022)

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Journal Article

Wünsche, S.; Seidel-Morgenstern, A.; Lorenz, H.: Cocrystallization of Curcuminoids with Hydroxybenzenes Pyrogallol and Hydroxyquinol: Investigations of Binary Thermal Phase Behaviors. Crystal Growth & Design 22 (5), pp. 3303 - 3310 (2022)

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Journal Article

Xu, J.; Rong, S.; Sun, J.; Peng, Z.; Jin, H.; Guo, L.; Zhang, X.; Zhou, T.: Optimal design of non-isothermal supercritical water gasification reactor: From biomass to hydrogen. Energy 244, 123163 (2022)

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Journal Article

Yalçin-Özkat, G.: Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations. SAR and QSAR in Environmental Research 33 (7), pp. 533 - 550 (2022)

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Journal Article

Yang, A.; Su, Y.; Shi, T.; Ren, J.; Shen, W.; Zhou, T.: Energy-efficient recovery of tetrahydrofuran and ethyl acetate by triple-column extractive distillation: entrainer design and process optimization. Frontiers of Chemical Science and Engineering 16, pp. 303 - 315 (2022)

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Journal Article

Zhang, X.; Sethi, S.; Wang, Z.; Zhou, T.; Qi, Z.; Sundmacher, K.: A neural recommender system for efficient adsorbent screening. Chemical Engineering Science 259, 117801 (2022)

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Journal Article

Zhang, X.; Zhou, T.; Sundmacher, K.: Integrated metal–organic framework and pressure/vacuum swing adsorption process design: Descriptor optimization. AIChE Journal 68 (2), e17524 (2022)

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Journal Article

Zhang, X.; Zhou, T.; Sundmacher, K.: Integrated metal‐organic framework (MOF) and pressure/vacuum swing adsorption process design:MOFmatching. AIChE Journal 68 (9), e17788 (2022)

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Journal Article

Zhaopeng, L.; Nees, M.; Bettenbrock, K.; Rinas, U.: Is energy excess the initial trigger of carbon overflow metabolism? Transcriptional network response of carbon-limited Escherichia coli to transient carbon excess. Microbial Cell Factories 21, 67 (2022)

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Journal Article

Zhou, Y.; Zhang, X.; Zhou, T.; Sundmacher, K.: Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture. Nanomaterials 12 (5), 869 (2022)

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Journal Article

Zimmermann, R. T.; Bremer, J.; Sundmacher, K.: Load-flexible fixed-bed reactors by multi-period design optimization. Chemical Engineering Journal 428, 130771 (2022)

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2021

Journal Article

Ahmad, R.; Kleineberg, C.; Nasirimarekani, V.; Su, Y.-J.; Goli Pozveh, S.; Bae, A.; Sundmacher, K.; Bodenschatz, E.; Guido, I.; Vidaković-Koch, T. et al.; Gholami, A.: Light-Powered Reactivation of Flagella and Contraction of Microtubule Networks: Toward Building an Artificial Cell. ACS Synthetic Biology 10 (6), pp. 1490 - 1504 (2021)

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Journal Article

Ahmed, T.; Rehman, A.; Ali, A.; Qamar, S.: A high order multi-resolution WENO numerical scheme for solving viscous quantum hydrodynamic model for semiconductor devices. Results in Physics 23, 104078 (2021)

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Journal Article

Albis, A.; Jiménez, Y. P.; Graber, T. A.; Lorenz, H.: Reactive Crystallization Kinetics of K2SO4 from Picromerite-Based MgSO4 and KCl. Crystals 11 (12), 1558 (2021)

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Journal Article

Alfke, D.; Feng, L.; Lombardi, L.; Antonini, G.; Benner, P.: Model Order Reduction for Delay Systems by Iterative Interpolation. International Journal for Numerical Methods in Engineering 122 (3), pp. 684 - 706 (2021)

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Journal Article

Alvarado Perea, L.; Felischak, M.; Wolff, T.; López Gaona, J. A.; Hamel, C.; Seidel-Morgenstern, A.: Propene production at low temperature by bimetallic Ni-Mo and Ni-Re catalysts on mesoporous MCM-41 prepared using template ion exchange. Fuel 284, 119031 (2021)

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Journal Article

Asif, M. M. A.; Ahmad, M. I.; Benner, P.; Feng, L.; Stykel, T.: Implicit Higher-Order Moment Matching Technique for Model Reduction of Quadratic-bilinear Systems. Journal of the Franklin Institute 358 (3), pp. 2015 - 2038 (2021)

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Journal Article

Bartholomäus, A.; Kolte, B.; Mustafayeva, A.; Goebel, I.; Fuchs, S.; Benndorf, D.; Engelmann, S.; Ignatova, Z.: smORFer: a modular algorithm to detect small ORFs in prokaryotes. Nucleic Acids Research (London) 49 (15), e89 (2021)

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Journal Article

Bastida, F.; Jehmlich, N.; Starke, R.; Schallert, K.; Benndorf, D.; López-Mondéjar, R.; Plaza, C.; Freixino, Z.; Ramírez-Ortuño, C.; Ruiz-Navarro, A. et al.; Díaz-López, M.; Vera, A.; Moreno, J.L.; Eldridge, D.J.; García, C.; Delgado-Baquerizo, M.: Structure and function of bacterial metaproteomes across biomes. Soil Biology and Biochemistry 160, 108331 (2021)

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Journal Article

Bechtel, S.; Crothers, A. R.; Weber, A. Z.; Kunz, U.; Turek, T.; Vidaković-Koch, T.; Sundmacher, K.: Advances in the HCl gas-phase electrolysis employing an oxygen-depolarized cathode. Electrochimica Acta 365, 137282 (2021)

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Journal Article

Behr, M.; Benner, P.; Heiland, J.: Galerkin Trial Spaces and Davison-Maki Methods for the Numerical Solution of Differential Riccati Equations. Applied Mathematics and Computation 410, 126401, 28 pages (2021)

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post-print

Journal Article

Bekiaris, P. S.; Klamt, S.: Designing microbial communities to maximize the thermodynamic driving force for the production of chemicals. PLoS Computational Biology 17 (6), e1009093 (2021)

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Journal Article

Benner, P.; Dufrechou, E.; Ezzatti, P.; Gallardo, R.; Quintana-Ortí, E.: Factorized Solution of Generalized Stable Sylvester Equations Using Many-Core GPU Accelerators. Journal of Supercomputing 77, pp. 10152 - 10164 (2021)

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post-print

Journal Article

Benner, P.; Fassbender, H.; Saltenberger, P.: A Rational Even-IRA Algorithm for the Solution of T-even Polynomial Eigenvalue Problems. SIAM Journal on Matrix Analysis and Applications 42 (3), pp. 1172 - 1198 (2021)

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Journal Article

Benner, P.; Goyal, P. K.: Interpolation-Based Model Order Reduction for Polynomial Systems. SIAM Journal on Scientific Computing 43 (1), pp. A84 - A108 (2021)

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