1 to 10 of 50 Results
Oct 31, 2023
Gugeler, Katrin; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis"", https://doi.org/10.18419/darus-3561, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore, the spreadsheet with the collected data and the figures with the visualizations of the structures are l... |
TAR Archive - 649.7 MB -
MD5: a0ae3d0428ac9663c6e460fde8a536e3
In this dataset, all calculation data are listed. This dataset is structured according to the different entries of the table S10 of the SI of the publication. For each entry, the folders are named according to the different studied coordination modes. In each coordination mode fo... |
Oct 19, 2023
Klostermann, Sina; Kästner, Johannes, 2023, "Replication data of Kästner group for: "How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study"", https://doi.org/10.18419/darus-3668, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and solid-state NMR calculations. The folders with the data are named similar to the nomenclature in the publication. All structures are named "*.xyz" and the i... |
TAR Archive - 987.3 MB -
MD5: 9e364e39380b6abd351d447943989a5d
In this dataset, all structures (*.xyz) and input-files (*.chm) and output-files (out) are listed. The folders are sorted and named according to the names of the structures in the publication. |
Oct 12, 2023
Segreto, Nico; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields"", https://doi.org/10.18419/darus-3693, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. |
TAR Archive - 3.4 GB -
MD5: eb77b82f7910b160db197ccf274e1970
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Aug 24, 2023
Hückmann, Lukas; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"", https://doi.org/10.18419/darus-3669, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files are named according to the nomenclature in the publication. Furthermore, the dataset includes a README fi... |
Aug 24, 2023 -
Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"
TAR Archive - 45.4 KB -
MD5: fb1a9eecb68f0cbfc1706d33f8b3f70a
In this dataset, all structures (*.xyz) and input-files (*.chm) are listed. The dataset includes a README file with more detailed instructions on how to understand the data. |
Aug 24, 2023 -
Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"
Markdown Text - 974 B -
MD5: 1e6f7451d9768b7546894b5bb319bae9
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Aug 11, 2023
Gugeler, Katrin; Kästner, Johannes, 2023, "Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"", https://doi.org/10.18419/darus-3310, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the public... |
