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ZIP Archive - 1.6 MB -
MD5: 5be63190bf3a98922b2b3d69ad606358
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TAR Archive - 374.4 KB -
MD5: d92e42a6b08265b6b91d61e74ec3d360
Pictures of the investigated structures that were utilized in the publication. |
TAR Archive - 522.5 MB -
MD5: 1e31db430984eb0bb9fd991c81848054
Simulation dataset including all geometry optimizations with thermal corrections, single-point energy calculations, IBO calculations, and IBO visualizations and spreadsheet. Files are in separate folders sorted by calculation type. Each calculation type folder
includes a subfol... |
Apr 14, 2021 -
Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group
ZIP Archive - 76.9 MB -
MD5: db00e09ccac8097877dde290b2dfd940
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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. |
Mar 22, 2022
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-2325, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations including population analysis (Natural population analysis, Hirshfeld population analysis, CM5 population analysis). Additionally, the spreadsheet with the calc... |
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... |
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 4, 2023
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... |
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... |