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21 to 30 of 169 Results

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).
Publication data for: "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts" Mar 21, 2022 - SFB 1333 C1 - Dyballa group, ITC Li, Zheng, 2022, "Publication data for: "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts"", https://doi.org/10.18419/DARUS-2689, DaRUS, V1 All primary data files and processed data of the journal article "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts" from C1 group. Containing MAS NMR, ICP-OES, N2 physisorption data. The NMR data (.dx-file) can be opened with TopSpin software
Publication data for: "Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials" - data from Dyballa group Apr 12, 2021 - SFB 1333 C1 - Dyballa group, ITC Li, Zheng, 2021, "Publication data for: "Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials" - data from Dyballa group", https://doi.org/10.18419/DARUS-1332, DaRUS, V1, UNF:6:AsFeGrWddEXJg6C5yVopJw== [fileUNF] All primary data files and processed data of the journal article from Dyballa group. This Dataset contains the measurement results from ICP-OES , N2-Physisorption, MAS-NMR and TGA-DSC. The data are sorted by the position in the article (Table 1, Table 2 and so on). The NMR data (.dx-file) can be opened with TopSpin software.
Data for "Controlled Synthesis of “Reverse Pluronic”-Type Block Copolyethers with High Molar Masses for the Preparation of Hydrogels with Improved Mechanical Properties" Aug 3, 2023 - SFB 1333 - Naumann group, IPOC-MSF Markus, Felix; Bruckner, Johanna R.; Naumann, Stefan, 2023, "Data for "Controlled Synthesis of “Reverse Pluronic”-Type Block Copolyethers with High Molar Masses for the Preparation of Hydrogels with Improved Mechanical Properties"", https://doi.org/10.18419/DARUS-1814, DaRUS, V1 The data is structured according to tables (and specific table entries) and schemes in the research article and contains the following data types: NMR raw data, GPC raw data, rheology raw data (the latter two in the form of exported .txt-files). The NMR data can be used to calculate average block lengths of the polyethers. GPC data allow for relati...
Replication data of Kästner group for: "How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study" Oct 19, 2023 - SFB 1333 C4 - Kästner group, ITheoC Klostermann, Sina; Kästner, Johannes, 2023, "Replication data of Kästner group for: "How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study"", https://doi.org/10.18419/DARUS-3668, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and solid-state NMR calculations. The folders with the data are named similar to the nomenclature in the publication. All structures are named ".xyz" and the input-files are named ".chm" and the output-files are named "out".

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).

Publication data for: "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts"

Mar 21, 2022 - SFB 1333 C1 - Dyballa group, ITC

Li, Zheng, 2022, "Publication data for: "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts"", https://doi.org/10.18419/DARUS-2689, DaRUS, V1

All primary data files and processed data of the journal article "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts" from C1 group. Containing MAS NMR, ICP-OES, N2 physisorption data. The NMR data (.dx-file) can be opened with TopSpin software

Publication data for: "Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials" - data from Dyballa group

Apr 12, 2021 - SFB 1333 C1 - Dyballa group, ITC

Li, Zheng, 2021, "Publication data for: "Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials" - data from Dyballa group", https://doi.org/10.18419/DARUS-1332, DaRUS, V1, UNF:6:AsFeGrWddEXJg6C5yVopJw== [fileUNF]

All primary data files and processed data of the journal article from Dyballa group. This Dataset contains the measurement results from ICP-OES , N2-Physisorption, MAS-NMR and TGA-DSC. The data are sorted by the position in the article (Table 1, Table 2 and so on). The NMR data (.dx-file) can be opened with TopSpin software.

Data for "Controlled Synthesis of “Reverse Pluronic”-Type Block Copolyethers with High Molar Masses for the Preparation of Hydrogels with Improved Mechanical Properties"

Aug 3, 2023 - SFB 1333 - Naumann group, IPOC-MSF

Markus, Felix; Bruckner, Johanna R.; Naumann, Stefan, 2023, "Data for "Controlled Synthesis of “Reverse Pluronic”-Type Block Copolyethers with High Molar Masses for the Preparation of Hydrogels with Improved Mechanical Properties"", https://doi.org/10.18419/DARUS-1814, DaRUS, V1

The data is structured according to tables (and specific table entries) and schemes in the research article and contains the following data types: NMR raw data, GPC raw data, rheology raw data (the latter two in the form of exported .txt-files). The NMR data can be used to calculate average block lengths of the polyethers. GPC data allow for relati...

Replication data of Kästner group for: "How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study"

Oct 19, 2023 - SFB 1333 C4 - Kästner group, ITheoC

Klostermann, Sina; Kästner, Johannes, 2023, "Replication data of Kästner group for: "How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study"", https://doi.org/10.18419/DARUS-3668, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and solid-state NMR calculations. The folders with the data are named similar to the nomenclature in the publication. All structures are named "*.xyz" and the input-files are named "*.chm" and the output-files are named "out".

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