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41 to 50 of 196 Results

Data for "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes" 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".
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group Apr 15, 2021 - SFB 1333 C4 - Kästner group, ITheoC Schuldt, Robin; Kästner, Johannes; Naumann, Stefan, 2021, "Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group", https://doi.org/10.18419/DARUS-1246, DaRUS, V1 All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.
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 Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory" 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 file with a more detailed description on content of the dataset.
Replication data of Kästner group for: "Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields" Oct 12, 2023 - SFB 1333 C4 - Kästner group, ITheoC Segreto, Nico; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields"", https://doi.org/10.18419/DARUS-3693, 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.
Publication data for: "Hydronium Ion and Water Complexes vs. Methanol on Solid Catalyst Surfaces: How Confinement Determines Stability and Reactivity - data from C1 - Dyballa group" Jul 25, 2022 - SFB 1333 C1 - Dyballa group, ITC Li, Zheng, 2022, "Publication data for: "Hydronium Ion and Water Complexes vs. Methanol on Solid Catalyst Surfaces: How Confinement Determines Stability and Reactivity - data from C1 - Dyballa group"", https://doi.org/10.18419/DARUS-3058, DaRUS, V1 All primary data files and processed data of the journal article from C1 - Dyballa group. Containing MAS NMR, N2 physisorption and XRD data. The NMR data (.dx file) can be opened with topspin software.
Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis" 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 performed in Gaussian and the collected data is processed in the spread...
Publication data for: "From Macro to Mesoporous ZnO Inverse Opals: Synthesis, Characterization and Tracer Diffusion Properties" Apr 15, 2021 - SFB 1333 A5 - Bill group, IMW Kousik, Shravan R., 2021, "Publication data for: "From Macro to Mesoporous ZnO Inverse Opals: Synthesis, Characterization and Tracer Diffusion Properties"", https://doi.org/10.18419/DARUS-1399, DaRUS, V1, UNF:6:hD14tiP+DJV00NtMt0Oifw== [fileUNF] This paper describes the synthesis and characterization of macro-mesoporous ZnO inverse opals through a template-based approach. In addition, the distribution and diffusion of a fluorescent organic tracer molecule (Alexa Fluor 488) through quasi-mesoporous ZnO inverse opals was investigated via confocal laser scanning microscopy (CLSM) and fluoresc...
Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group" Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP Tischler, Ingo; Holm, Christian; Schlaich, Alexander, 2022, "Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"", https://doi.org/10.18419/DARUS-1371, DaRUS, V1 All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with which the data was produced.
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).

Data for "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes"

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".

Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group

Apr 15, 2021 - SFB 1333 C4 - Kästner group, ITheoC

Schuldt, Robin; Kästner, Johannes; Naumann, Stefan, 2021, "Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group", https://doi.org/10.18419/DARUS-1246, DaRUS, V1

All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.

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 Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"

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 file with a more detailed description on content of the dataset.

Replication data of Kästner group for: "Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields"

Oct 12, 2023 - SFB 1333 C4 - Kästner group, ITheoC

Segreto, Nico; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields"", https://doi.org/10.18419/DARUS-3693, 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.

Publication data for: "Hydronium Ion and Water Complexes vs. Methanol on Solid Catalyst Surfaces: How Confinement Determines Stability and Reactivity - data from C1 - Dyballa group"

Jul 25, 2022 - SFB 1333 C1 - Dyballa group, ITC

Li, Zheng, 2022, "Publication data for: "Hydronium Ion and Water Complexes vs. Methanol on Solid Catalyst Surfaces: How Confinement Determines Stability and Reactivity - data from C1 - Dyballa group"", https://doi.org/10.18419/DARUS-3058, DaRUS, V1

All primary data files and processed data of the journal article from C1 - Dyballa group. Containing MAS NMR, N2 physisorption and XRD data. The NMR data (.dx file) can be opened with topspin software.

Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"

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 performed in Gaussian and the collected data is processed in the spread...

Publication data for: "From Macro to Mesoporous ZnO Inverse Opals: Synthesis, Characterization and Tracer Diffusion Properties"

Apr 15, 2021 - SFB 1333 A5 - Bill group, IMW

Kousik, Shravan R., 2021, "Publication data for: "From Macro to Mesoporous ZnO Inverse Opals: Synthesis, Characterization and Tracer Diffusion Properties"", https://doi.org/10.18419/DARUS-1399, DaRUS, V1, UNF:6:hD14tiP+DJV00NtMt0Oifw== [fileUNF]

This paper describes the synthesis and characterization of macro-mesoporous ZnO inverse opals through a template-based approach. In addition, the distribution and diffusion of a fluorescent organic tracer molecule (Alexa Fluor 488) through quasi-mesoporous ZnO inverse opals was investigated via confocal laser scanning microscopy (CLSM) and fluoresc...

Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"

Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP

Tischler, Ingo; Holm, Christian; Schlaich, Alexander, 2022, "Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"", https://doi.org/10.18419/DARUS-1371, DaRUS, V1

All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with which the data was produced.

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).

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