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Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis
Jun 11, 2024 - Molecular Simulation
Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1
This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and dou...
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
May 23, 2024 - Institute of Thermodynamics and Thermal Process Engineering
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi...
Data for: Capturing local details in fluid-flow simulations: options, challenges and applications using marker-and-cell schemes
May 21, 2024 - I-07: Grid refinement methods for the Navier-Stokes equations
Lipp, Melanie, 2024, "Data for: Capturing local details in fluid-flow simulations: options, challenges and applications using marker-and-cell schemes", https://doi.org/10.18419/darus-4183, DaRUS, V1, UNF:6:QcsEz1/bUSYNlCnGc1KRxw== [fileUNF]
This dataset contains the data in the journal paper "Capturing local details in fluid-flow simulations: options, challenges and applications using marker-and-cell schemes" of Melanie Lipp, Martin Schneider and Rainer Helmig. Particularly, Fig. 5a plots the absolute values of colu...
Data for: Experimental Analysis of Lifelines in a 15,000 L Bioreactor by Means of Lagrangian Sensor Particles
Apr 23, 2024 - CHOLife_TUHH_LSP_tracking
Hofmann, Sebastian; Buntkiel, Lukas; Rautenbach, Ryan; Gaugler, Lena; Ma, Yifan; Haase, Ingrid; Fitschen, Jürgen; Wucherpfennig, Thomas; Reinecke, Sebastian; Hoffmann, Marko; Takors, Ralf; Hampel, Uwe; Schlüter, Michael, 2024, "Data for: Experimental Analysis of Lifelines in a 15,000 L Bioreactor by Means of Lagrangian Sensor Particles", https://doi.org/10.18419/darus-3768, DaRUS, V1
The DaRUS repository entails the raw files, result files and the MATLAB codes for the publication "Experimental Analysis of Lifelines in a 15,000 L Bioreactor by Means of Lagrangian Sensor Particles" in the journal "Chemical Engineering Research and Design". This study employs La...
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