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11 to 20 of 66 Results
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Jul 12, 2021 - Institute of Thermodynamics and Thermal Process Engineering
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...
Data for [(.eta.6-Cymene)(3-(pyrid-2-yl)-1,2,4,5-tetrazine)chlororuthenium(II)]+, Redox Noninnocence and Dienophile Addition to Coordinated Tetrazine
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.
Replication data of Gießelmann/Bruckner group for: "Mechanisms and Intermediates in the True Liquid Crystal Templating Synthesis of Mesoporous Silica Materials"
Replication data of Gießelmann/Bruckner group for: "Mechanisms and Intermediates in the True Liquid Crystal Templating Synthesis of Mesoporous Silica Materials"
May 5, 2021 - SFB 1333 A4 - Bruckner group
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...
Data for: "High Conductivities of Disordered P3HT Films by an Electrochemical Doping Strategy"
Data for: "High Conductivities of Disordered P3HT Films by an Electrochemical Doping Strategy"
May 5, 2021 - SFB 1333 A2 - Ludwigs group, IPOC-FP
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 spectrosc...
Data for: "Towards Highly Conducting Bicarbazole Redoxpolymer Films with Plateau-like Conductivities"
Data for: "Towards Highly Conducting Bicarbazole Redoxpolymer Films with Plateau-like Conductivities"
May 5, 2021 - SFB 1333 A2 - Ludwigs group, IPOC-FP
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 electr...
Replication Data for: "Efficient and Spatially Controlled Functionalization of SBA-15 and Initial Results in Asymmetric Rh-Catalyzed 1,2-Additions under Confinement"
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 ent...
Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"
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).
Replication data of B3 group for: "Hierarchical Silica Inverse Opals as a Catalyst Support for Asymmetric Molecular Heterogeneous Catalysis with Chiral Rh‐diene Complexes"
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.
Replication data for: "Phase behaviour of alkynyl-terminated bicyclo[3.3.0]octa-1,4-diene ligands: a serendipitous discovery of novel calamitic liquid crystals"
May 3, 2021 - SFB 1333 B3 - Laschat group, IOC
Schulz, Finn; Deimling, Max, 2021, "Replication data for: "Phase behaviour of alkynyl-terminated bicyclo[3.3.0]octa-1,4-diene ligands: a serendipitous discovery of novel calamitic liquid crystals"", https://doi.org/10.18419/darus-1809, DaRUS, V1
This dataset includes NMR, POM images (polarized optical microscopy), DSC data (differential scanning calorimetry), WAXS data (wide angle x-ray scattering) and SAXS data (small angle x-ray scattering) of all compounds in this publication. The data is structured according to figur...
Catalysis Data and NMR Characterization of all Compounds for "Asymmetric Catalysis in Liquid Confinement: Probing the Performance of Novel Chiral Rhodium-Diene Complexes in Microemulsions and Conventional Solvents"
May 3, 2021 - SFB 1333 B3 - Laschat group, IOC
Deimling, Max; Kirchhof, Manuel, 2021, "Catalysis Data and NMR Characterization of all Compounds for "Asymmetric Catalysis in Liquid Confinement: Probing the Performance of Novel Chiral Rhodium-Diene Complexes in Microemulsions and Conventional Solvents"", https://doi.org/10.18419/darus-1426, DaRUS, V1
In this dataset HPLC (high performance liquid chromatography) chromatograms of the products of the rhodium-catalyzed 1,2-addition and NMR spectra of all prepared ligands, catalysts and catalysis products (NMR) are included. Furthermore, the NMR data of temperature dependent kinet...
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