11 to 20 of 50 Results
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
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... |
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
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 energ... |
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... |
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... |
TAR Archive - 3.4 MB -
MD5: b9eea4d1833f281432615b4bbccc9992
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. Each folder contains al... |
May 26, 2023 - Materials Design
Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/darus-3516, DaRUS, V1
Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script f... |