111 to 120 of 161 Results
Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/DARUS-1752, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst molecules, a 5 nm pore, and a 6 nm pore, all without surface function... |
Aug 11, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Groos, Jonas; Hauser, Philipp Manuel; Koy, Maximilian; Frey, Wolfgang; Buchmeiser, Michael, 2021, "Publication data for: "Highly Reactive Cationic Molybdenum Alkylidyne N‑Heterocyclic Carbene Catalysts for Alkyne Metathesis"", https://doi.org/10.18419/DARUS-1811, DaRUS, V1
All primary data files of measurements and processed data of the journal article from Buchmeiser group can be found here. Procedures, reaction conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Productivities in alkyne metathesis reactions were examined via gas-chr... |
Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/DARUS-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF]
This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on an atomistic level. For more detailed information please review the re... |
Jul 5, 2021 - SFB 1333 C2 - Ringenberg group, IAC
Schnierle, Marc; Leimkühler, Marie; Ringenberg, Mark, 2021, "Data for [(.eta.6-Cymene)(3-(pyrid-2-yl)-1,2,4,5-tetrazine)chlororuthenium(II)]+, Redox Noninnocence and Dienophile Addition to Coordinated Tetrazine", https://doi.org/10.18419/DARUS-1181, DaRUS, V1
The bidentate ligand 3-(pyrid-2-yl)-1,2,4,5-tetrazines (TzPy) coordinates in the complex [CyRuCl(TzPy)]PF6 [1]+ (Cy =.eta.6-p-cymene). The DFT data, NMR, Kinetics, electrochemical and spectroelectrochemistry data are provided. |
Bruckner, Johanna R.; Beurer, Ann-Katrin, 2021, "Replication data of Gießelmann/Bruckner group for: "Mechanisms and Intermediates in the True Liquid Crystal Templating Synthesis of Mesoporous Silica Materials"", https://doi.org/10.18419/DARUS-1826, DaRUS, V1
All primary data files of measurements and processed data of the associated journal article can be found here. Raw data from physisorption measurements can be found in the dataset of the Traa group. The data is structured according to experiment type and the material investigated and contains the following data types: PDF, TXT, PDH, GIF, DS8D, GFRM... |
Neußer, David, 2021, "Data for: "High Conductivities of Disordered P3HT Films by an Electrochemical Doping Strategy"", https://doi.org/10.18419/DARUS-1409, DaRUS, V1, UNF:6:q/isvz1SmOf715MXo/el9Q== [fileUNF]
The related publication to this dataset presents an electrochemical doping strategy for obtaining high solid-state conductivities of P3HT films. Conductivities are measured via 4-line probe and charged species are identified by in-situ and solid-state UV-vis-NIR and EPR spectroscopy. |
Malacrida, Claudia, 2021, "Data for: "Towards Highly Conducting Bicarbazole Redoxpolymer Films with Plateau-like Conductivities"", https://doi.org/10.18419/DARUS-1418, DaRUS, V1, UNF:6:Ebm2wQEvxBy8vaBQ9pPnuQ== [fileUNF]
The dataset for this publication explains conductivity dependency on doping levels achieved by chemical or electrochemical doping on crosslinkable Carbazole or Triarylamine units presenting Structure Property Relationships. Conductivities are measured via 4-point probe and electrochemical characterization is coupled with in-situ conductance and spe... |
May 5, 2021 - SFB 1333 A4 - Traa group, ITC
Beurer, Ann-Katrin; Kirchhof, Manuel; Bruckner, Johanna R.; Dyballa, Michael, 2021, "Replication Data for: "Efficient and Spatially Controlled Functionalization of SBA-15 and Initial Results in Asymmetric Rh-Catalyzed 1,2-Additions under Confinement"", https://doi.org/10.18419/DARUS-1774, DaRUS, V1
The manuscript describes a method, which ensures a selective functionalization of the mesopore surface with a clickable linker and thus makes it possible to study confinement effects during catalyzed reactions. First, the silanol groups on the particle surface and in the pore entrances of the SBA-15 are passivated. By solvent extraction, the templa... |
May 4, 2021 - SFB 1333 B3 - Laschat group, IOC
Schädel, Nicole, 2021, "Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"", https://doi.org/10.18419/DARUS-1803, DaRUS, V1, UNF:6:5F+vcHTYWzP6WFxNfehFGQ== [fileUNF]
This dataset includes the calculated energy barriers of the C‐N‐C‐O bond rotation in dependency of the angle (Computational Results) as well as the NMR spectra of all investigated compounds (NMR data). |
May 3, 2021 - SFB 1333 B3 - Laschat group, IOC
Deimling, Max, 2021, "Replication data of B3 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-1810, DaRUS, V1
This dataset contains NMR and HPLC (high performance liquid chromotagraphy) data of all shown compounds. Data from collaborating groups can be found in a seperate data set. The data is structured according to figures and schemes in the research article. |
