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In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.
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1 to 3 of 3 Results
Mar 29, 2021 - Institute of Thermodynamics and Thermal Process Engineering
Sauer, Elmar; Gross, Joachim, 2021, "Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'",, DaRUS, V1
This dataset contains simulation results in ASCII format accompanying the mentioned publication. The filename is structured in the following kind: Number of the figure in which the data is shown, method of simulation (TMMC Transition Matrix Monte Carlo, DFT Density Functional The...
Feb 10, 2021 - Molecular Simulation
Kraus, Hamzeh, 2021, "Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'",, DaRUS, V1
This dataset contains Jupiter Notebooks and the necessary structure files needed for generating the pore systems discussed in the related publication. Additionally, high-resolution figures discussed in the paper are added.
Mar 20, 2020 - Molecular Simulation
Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'",, DaRUS, V2
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface...
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