Deposit Date: 2023
Author Affiliation: University of Stuttgart, Institute for Theoretical Chemistry
Data Generation: Simulation
1 to 5 of 5 Results
Oct 31, 2023 - SFB 1333 C4 - Kästner group, ITheoC
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... |
Oct 19, 2023 - SFB 1333 C4 - Kästner group, ITheoC
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... |
Oct 12, 2023 - SFB 1333 C4 - Kästner group, ITheoC
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. |
Aug 24, 2023 - SFB 1333 C4 - Kästner group, ITheoC
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 4, 2023 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"", https://doi.org/10.18419/darus-3656, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. All calculations were p... |