1 to 10 of 54 Results
Feb 3, 2025
Haid, Severin; Kästner, Johannes, 2025, "Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes", https://doi.org/10.18419/DARUS-4734, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and preceding CREST calculations for the first monomer along the mechanism described in the referenced paper. The calculations for each system can be found in the directory named after the monomer and the subdirectory named after the catalyst. All structures a... |
Gzip Archive - 436.7 MB -
MD5: 0adbcc29fc5ced189ddc3380ec626de3
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Nov 26, 2024
Gugeler, Katrin; Kästner, Johannes, 2024, "Replication Data of Kästner group for: "Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism"", https://doi.org/10.18419/DARUS-4048, DaRUS, V1
In this dataset, all optimized geometries from the calculations are listed. The files are given in xyz-format. |
Nov 26, 2024 -
Replication Data of Kästner group for: "Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism"
TAR Archive - 34.9 KB -
MD5: c3de15a0a524b9562cee582f4970e6d5
This folder contains all optimized geometries of the calculations in the publication |
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 listed. All structures are named "geom_opt.xyz", all input-files "*.chm... |
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 folder are the subfolders with the conformationaml sampling and the geom... |
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 input-files are named "*.chm" and the output-files are named "out". |
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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