1 to 10 of 22 Results
Jan 19, 2026
Haid, Severin; Kästner, Johannes, 2026, "Replication Data for: Correlating the Reactivity of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes in Ene-Yne Metathesis and Cyclopolymerization", https://doi.org/10.18419/DARUS-5600, DaRUS, V1
In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization for the metathesis polymerization for Molybdenum Imido Alkylidene NHC catalysts was investigated using quantum chemical methods. All intermediates for two reaction paths, and one catalyst, were calculated and are given in the directory "Cat3_comp". For... |
Jan 19, 2026
Haid, Severin; Gugeler, Katrin; Beck, Alexander; Kästner, Johannes, 2026, "Replication Data for: Chiral Rh diene NHC Complexes and their Application in Rh-Catalyzed Cycloisomerization of Enynes", https://doi.org/10.18419/DARUS-5643, DaRUS, V1
In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization using an NHC Diene Rhodium catalyst was investigated using quantum chemical methods. All relevant intermediates and transition states were calculated for two different paths and two different NHCs, respectively. This includes geometry optimizations, ene... |
Jan 16, 2026
Haid, Severin; Kästner, Johannes, 2026, "Replication Data for: Tuning Regioselectivity in Cyclopolymerization through Carbene Ligand Size Modulation in Molybdenum Imido Alkylidene Catalysts", https://doi.org/10.18419/DARUS-5601, DaRUS, V1, UNF:6:0oSw6+PTOBrLaZ7L1EFQYg== [fileUNF]
In this dataset, all simulation data are listed. That includes all geometry optimizations and, where relevant, energy and/or partial charge calculations. All structures are named "*.xyz", the input files are named "*.chm", and the output files are named "out". The names of the catalysts are different in the simulations than the ones used in the pap... |
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... |
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. |
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... |
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". |
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. |
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 file with a more detailed description on content of the dataset. |
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 publication. All calculations were performed in Turbomole via Chemshell and... |
