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1 to 7 of 7 Results
Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"
Aug 8, 2023
Schwarz, Tim M.; Dietrich, Carolin; Ott, J.; Weikum, Erik; Lawitzki, Robert; Solodenko, Helena; Hadjixenophontos, Efi; Gault, Baptiste; Kästner, Johannes; Schmitz, Guido; Stender, Patrick, 2023, "Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"", https://doi.org/10.18419/darus-1508, DaRUS, V1
All primary data files and processed data of the journal article. DFT calculations to the fragmentation of glucose cations to explain the peaks in the APT mass spectrum. Glucose with attached water molecules and glucose with fractions removed. Each directory contains the input an...
Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"
Mar 22, 2022
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"", https://doi.org/10.18419/darus-2228, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for the calculation of the equilibrium constants are listed. Additionally, the spreadsheet with the collect...
Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"
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...
Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group
Apr 20, 2021
Gugeler, Katrin; Kästner, Johannes, 2021, "Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group", https://doi.org/10.18419/darus-1251, DaRUS, V1
This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all calculations for the solvation of the dimeric complexes with water. That includes geometry optimizations. The f...
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
Apr 15, 2021
Schuldt, Robin; Kästner, Johannes; Naumann, Stefan, 2021, "Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group", https://doi.org/10.18419/darus-1246, DaRUS, V1
All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.
Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group
Apr 14, 2021
Dietrich, Carolin; Schuldt, Robin; Born, Daniel; Solodenko, Helena; Schmitz, Guido; Kästner, Johannes, 2021, "Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group", https://doi.org/10.18419/darus-1459, DaRUS, V1
All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per case.
Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group
Apr 14, 2021
Schwarz, Tim; Weikum, Erik; Meng, Kuan; Hadjixenophontos, Efi; Dietrich, Carolin; Kästner, Johannes; Stender, Patrick; Schmitz, Guido, 2021, "Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group", https://doi.org/10.18419/darus-1462, DaRUS, V1
All primary data files and processed data of the journal article from Kästner group (DFT calculations).
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