1 to 10 of 33 Results
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... |
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. |
TAR Archive - 3.4 GB -
MD5: eb77b82f7910b160db197ccf274e1970
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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. |
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
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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... |
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
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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
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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
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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... |