31 to 40 of 171 Results
Nov 26, 2024 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2024, "Replication Data of Kästner group for: "Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism"", https://doi.org/10.18419/DARUS-4048, DaRUS, V1
In this dataset, all optimized geometries from the calculations are listed. The files are given in xyz-format. |
Mar 21, 2022 - SFB 1333 C1 - Dyballa group, ITC
Li, Zheng, 2022, "Publication data for: "Confinement and surface sites control methanol adsorbate stability on MFI zeolites, SBA-15, and a silica-supported heteropoly acid" - data from C1 group", https://doi.org/10.18419/DARUS-2691, DaRUS, V1, UNF:6:rP/E6YyqURL4Edf0ULJOaQ== [fileUNF]
All primary data files and processed data of the journal article from C1 group. Containing MAS NMR and IR data. NMR data (.dx-file) can be opened with Topspin. |
Atanasova, Petia, 2021, "Data from Bill group for: Hierarchical Silica Inverse Opals as a Catalyst Support for Asymmetric Molecular Heterogeneous Catalysis with Chiral Rh-diene Complexes", https://doi.org/10.18419/DARUS-1788, DaRUS, V1
This dataset contains primary and processed data files obtained by the Bill group for the related publication. The data from the other collaborating groups are included in a separate dataset. This dataset consists of scanning electron microscopy (SEM), confocal laser scanning microscopy (SEM) and Brunauer-Emmett-Teller (BET) nitrogen sorption data.... |
Mar 22, 2022 - SFB 1333 C4 - Kästner group, ITheoC
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 calculations of the partial charges of the fragments is listed. |
Aug 7, 2023 - SFB 1333 C4 - Kästner group, ITheoC
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... |
Rieg, Carolin, 2021, "Publication data for: "A Method for the Selective Quantification of Bronsted Acid Sites on External Surfaces and in Mesopores of Hierarchical Zeolites" - data from Dyballa group", https://doi.org/10.18419/DARUS-1326, DaRUS, V1
All primary data files and processed data of the journal article from Dyballa group. The uploaded data are sorted by the method of measurement, ICP-OES (inductively coupled plasma optical emission spectrometry), N2-Physisorption (BET), and MAS-NMR. NMR files are uploaded as jcampdx data and were processed with MestReNova. Also, SEM (scanning electr... |
Peters, Rene, 2023, "Replication Data for: Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides", https://doi.org/10.18419/DARUS-3614, DaRUS, V1
development and optimization of catalysis, mechanistic experiments, synthetic description of ligand and catalyst synthesis, application of catalysts, synthetic use of products, spectroscopic characterization data of all new products, EPR data of complexes, X-ray data, biological activity of catalysis products and derivatives thereof, for interpreta... |
Mar 22, 2022 - SFB 1333 C4 - Kästner group, ITheoC
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 collected data and the figures with the visualizations of the IBOs are listed... |
Aug 8, 2023 - SFB 1333 C4 - Kästner group, ITheoC
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. |
Kousik, Shravan R., 2023, "Data from Bill group for "Imaging the Permeability and Passivation Susceptibility of SiO2 Nanosphere-Based Mesoporous Supports for Molecular Heterogeneous Catalysis Under Confinement"", https://doi.org/10.18419/DARUS-3312, DaRUS, V1, UNF:6:CUS1u5MtcyPbcyvMcJetJw== [fileUNF]
This dataset contains files in relation to the figures appearing in the journal article and supporting information. Experimental schemes, Confocal Laser Scanning Microscopy (CLSM), Transmission Electron Microscopy (TEM) images and physisorption data are provided. The labeling used is the same as in the publication. |
