1 to 10 of 25 Results
Apr 26, 2023 - SFB 1333 A4 - Bruckner group
Beurer, Ann-Katrin; Dieterich, Sonja; Solodenko, Helena; Kaya, Elif; Merdanoǧlu, Naǧme; Schmitz, Guido; Traa, Yvonne; Bruckner, Johanna R., 2023, "Replication data for: "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy"", https://doi.org/10.18419/darus-3348, DaRUS, V1
All primary data files of measurements and processed data of the journal article "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy", are deposited. File types wh... |
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... |
Buchmeiser, Michael; Probst, Patrick; Wang, Dongren; Hauser, Philipp, 2023, "Replication data of Buchmeiser group for: "Stereoselective Ring-Opening Metathesis Polymerization with Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3567, DaRUS, V1
This dataset includes NMR (nuclear magnetic resonance) data as raw data files, GPC (gel permeation chromatography) data as ASCII reports, and DSC (differential scanning calorimetry) data as PDF files of poly((+)-DCMNBE) prepared by the action of tungsten initiators W1-10 used for... |
Jun 30, 2023 - PN 3-11
Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/darus-3390, DaRUS, V1
Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in h... |
Jul 19, 2023 - SFB 1333 A3 - Schlaich group, ICP
Jäger, Henrik, 2023, "Replication Data for: A screening of results on the decay length in concentrated electrolytes", https://doi.org/10.18419/darus-3551, DaRUS, V1
This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts for input generation and all analysis tools used are See the README file for more information. |
Aug 4, 2023 - SFB 1333 C4 - Kästner group, ITheoC
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... |
Aug 15, 2023 - SFB 1333 - Naumann group, IPOC-MSF
Buchmeiser, Michael; Imbrich, Dominik; Wang, Dongren; Naumann, Stefan, 2023, "Data for "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes"", https://doi.org/10.18419/darus-3664, DaRUS, V1
This dataset provides 1H and 13C NMR raw data for the isolable catalysts W2, W5, W6 and W7 described in the publication "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes". |
Aug 24, 2023 - SFB 1333 C4 - Kästner group, ITheoC
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 fi... |
Peters, Rene, 2023, "Replication Data for: A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions", https://doi.org/10.18419/darus-3370, DaRUS, V1
description of synthetic efforts, spectroscopic data of all new compounds, EPR data of catalysts and potential catalytic intermediates, Xray data of reaction products and complexes; for interpretation of data see the manuscript |
Sep 6, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Elser, Iris; Schowner, Roman; Stöhr, Laura; Herz, Katharina; Benedikter, Mathis; Sen, Suman; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2023, "Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3685, DaRUS, V1
All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Novel complexes were examined via nuclear magnetic resonance (NMR) spect... |
