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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1 to 10 of 33 Results

calculations.tgz Oct 31, 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" TAR Archive - 649.7 MB - MD5: a0ae3d0428ac9663c6e460fde8a536e3 In this dataset, all calculation data are listed. This dataset is structured according to the different entries of the table S10 of the SI of the publication. For each entry, the folders are named according to the different studied coordination modes. In each coordination mode fo...
Calculations.tgz Oct 19, 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" TAR Archive - 987.3 MB - MD5: 9e364e39380b6abd351d447943989a5d In this dataset, all structures (.xyz) and input-files (.chm) and output-files (out) are listed. The folders are sorted and named according to the names of the structures in the publication.
publication_data.tgz Oct 12, 2023 - Replication data of Kästner group for: "Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields" TAR Archive - 3.4 GB - MD5: eb77b82f7910b160db197ccf274e1970
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
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 pub...
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
Calculations_Klostermann.tar.gz Aug 7, 2023 - Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2" Gzip Archive - 635.1 MB - MD5: a249f43cff5fd203d365232124d3dca9 The simulation dataset includes all geometry optimizations and single-point energy calculations. It is organized as follows: The file includes separate folders sorted by structure. Each sturcture contains a folder "Opt" that includes the Geometry Optimization and a folder "SP" th...

calculations.tgz

Oct 31, 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"

TAR Archive - 649.7 MB -

In this dataset, all calculation data are listed. This dataset is structured according to the different entries of the table S10 of the SI of the publication. For each entry, the folders are named according to the different studied coordination modes. In each coordination mode fo...

Calculations.tgz

Oct 19, 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"

TAR Archive - 987.3 MB -

In this dataset, all structures (*.xyz) and input-files (*.chm) and output-files (out) are listed. The folders are sorted and named according to the names of the structures in the publication.

publication_data.tgz

Oct 12, 2023 - Replication data of Kästner group for: "Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields"

TAR Archive - 3.4 GB -

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 -

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 pub...

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 -

Calculations_Klostermann.tar.gz

Aug 7, 2023 - Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"

Gzip Archive - 635.1 MB -

The simulation dataset includes all geometry optimizations and single-point energy calculations. It is organized as follows: The file includes separate folders sorted by structure. Each sturcture contains a folder "Opt" that includes the Geometry Optimization and a folder "SP" th...

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