SFB 1333 C4 - Kästner group, ITheoC

In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.

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11 to 20 of 54 Results

Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory" 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.
data.tgz Aug 24, 2023 - Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory" TAR Archive - 45.4 KB - MD5: fb1a9eecb68f0cbfc1706d33f8b3f70a In this dataset, all structures (.xyz) and input-files (.chm) are listed. The dataset includes a README file with more detailed instructions on how to understand the data.
README.md Aug 24, 2023 - Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory" Markdown Text - 974 B - MD5: 1e6f7451d9768b7546894b5bb319bae9
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" 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...
calculations.tgz Aug 11, 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" TAR Archive - 304.3 MB - MD5: 660133fd6993b2581023589b65c683fb In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling data. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the structures in the publication. Each folder contains all calculations belonging to the struc...
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 and output data of one turbomole DFT calculation.
a-D-glucopyranose.zip Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography" ZIP Archive - 87.0 MB - MD5: 17d98ce2885b28c2b5ca7441bb60c600
bigcluster.zip Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography" ZIP Archive - 46.9 MB - MD5: a70083c2b4abc25243bc246ef4ff23b7
D-glucose.zip Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography" ZIP Archive - 11.4 MB - MD5: f037c1de50a066be167f530e750c46f6
Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2" Aug 7, 2023 Klostermann, Sina V.; Kästner, Johannes, 2023, "Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"", https://doi.org/10.18419/DARUS-3259, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders "Opt" and the Single-point energy calculations can be found in the folders "SP". All calculations were...

Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"

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.

data.tgz

Aug 24, 2023 - Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"

TAR Archive - 45.4 KB -

In this dataset, all structures (*.xyz) and input-files (*.chm) are listed. The dataset includes a README file with more detailed instructions on how to understand the data.

README.md

Aug 24, 2023 - Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"

Markdown Text - 974 B -

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"

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...

calculations.tgz

Aug 11, 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"

TAR Archive - 304.3 MB -

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling data. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the structures in the publication. Each folder contains all calculations belonging to the struc...

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 and output data of one turbomole DFT calculation.

a-D-glucopyranose.zip

Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"

ZIP Archive - 87.0 MB -

bigcluster.zip

Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"

ZIP Archive - 46.9 MB -

D-glucose.zip

Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"

ZIP Archive - 11.4 MB -

Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"

Aug 7, 2023

Klostermann, Sina V.; Kästner, Johannes, 2023, "Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"", https://doi.org/10.18419/DARUS-3259, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders "Opt" and the Single-point energy calculations can be found in the folders "SP". All calculations were...

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