Subject: Chemistry
Funding Information Identifier: 358283783 - SFB 1333
Publication Year: 2022
Data Generation: Simulation
1 to 6 of 6 Results
Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP
Tischler, Ingo; Holm, Christian; Weeber, Rudolf; Kuron, Michael; Weik, Florian; Kaufmann, Robert, 2022, "Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"", https://doi.org/10.18419/darus-2258, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: text files... |
Jul 13, 2022 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Musso, Janis; Silva, Jordan De Jesus; Benedikter, Mathis; Groos, Jonas; Frey, Wolfgang; Coperet, Christophe; Buchmeiser, Michael, 2022, "Replication data for: "Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic carbenes: from molecular systems to efficient supported metathesis catalysts"", https://doi.org/10.18419/darus-3013, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from the Buchmeiser group and the Copéret gropup can be found here. The data consist of: *Processed (mestrenova) and unprocessed (fid-files) NMR spectra of molecu... |
Apr 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Schuldt, Robin; Emmerling, Sebastian; Lotsch, Bettina; Kästner, Johannes; Gross, Joachim; Hansen, Niels, 2022, "Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'", https://doi.org/10.18419/darus-2308, DaRUS, V1, UNF:6:ifmtNZEZHi+MkSvB5rd1dw== [fileUNF]
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset... |
Mar 22, 2022 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"", https://doi.org/10.18419/darus-2228, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for the calculation of the equilibrium constants are listed. Additionally, the spreadsheet with the collect... |
Mar 9, 2022 - Molecular Simulation
Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/darus-2154, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimizati... |
Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/darus-488, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a... |
