SFB 1333 "Molecular heterogeneous catalysis in confined geometries"

All primary data files of published research from CRC 1333, e.g. from journal articles.

SFB 1333 INF - Pleiss, Hansen, Endo

SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

SFB 1333 C1 - Dyballa group, ITC

SFB 1333 C5 - Groß/ Hansen group, ITT

SFB 1333 C4 - Kästner group, ITheoC

SFB 1333 A4 - Traa group, ITC

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91 to 100 of 195 Results

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.
Data for "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes" Aug 15, 2023 - SFB 1333 - Naumann group, Uni Freiburg 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".
Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules" Aug 11, 2023 - SFB 1333 C4 - Kästner group, ITheoC Gugeler, Katrin; Kästner, Johannes, 2023, "Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"", https://doi.org/10.18419/DARUS-3310, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the publication. All calculations were performed in Turbomole via Chemshell and...
Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography" Aug 8, 2023 - SFB 1333 C4 - Kästner group, ITheoC Schwarz, Tim M.; Dietrich, Carolin; Ott, J.; Weikum, Erik; Lawitzki, Robert; Solodenko, Helena; Hadjixenophontos, Efi; Gault, Baptiste; Kästner, Johannes; Schmitz, Guido; Stender, Patrick, 2023, "Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"", https://doi.org/10.18419/DARUS-1508, DaRUS, V1 All primary data files and processed data of the journal article. DFT calculations to the fragmentation of glucose cations to explain the peaks in the APT mass spectrum. Glucose with attached water molecules and glucose with fractions removed. Each directory contains the input and output data of one turbomole DFT calculation.
Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2" Aug 7, 2023 - SFB 1333 C4 - Kästner group, ITheoC Klostermann, Sina V.; Kästner, Johannes, 2023, "Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"", https://doi.org/10.18419/DARUS-3259, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders "Opt" and the Single-point energy calculations can be found in the folders "SP". All calculations were...
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...
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, Uni Freiburg 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...
Data for "Ordered Mesoporous Carbons via Self-Assembly of Tailored Block Copolyethers for Pore Size-Dependent Applications" Aug 3, 2023 - SFB 1333 - Naumann group, Uni Freiburg Markus, Felix; Vogler, Charlotte; Bruckner, Johanna R.; Naumann, Stefan, 2023, "Data for "Ordered Mesoporous Carbons via Self-Assembly of Tailored Block Copolyethers for Pore Size-Dependent Applications"", https://doi.org/10.18419/DARUS-1827, DaRUS, V1 Data for "Ordered Mesoporous Carbons via Self-Assembly of Tailored Block Copolyethers for Pore Size-Dependent Applications" is reported. The data is structured according to polymer sample identifiers in the research article and contains the following data types: NMR raw data, GPC (SEC) raw data, gas sorption (N2) data, SAXS raw data. The data is fu...
Replication data for: "NO as a Reagent for Topochemical Framework Transformation and Controlled Nitric Oxide Release in Covalent Organic Frameworks" Aug 3, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF Emmerling, Sebastian; Maschita, Johannes; Lotsch, Bettina V., 2023, "Replication data for: "NO as a Reagent for Topochemical Framework Transformation and Controlled Nitric Oxide Release in Covalent Organic Frameworks"", https://doi.org/10.18419/DARUS-3002, DaRUS, V1 This dataset contains all data from analytical measurements including FT-IR and UV-Vis spectra, raw XRD patterns, 1H, 13C and 15N solution and ssNMR spectra, Ar, CO2, and NO sorption isotherms, pore-size distributions, TEM images, and Pawley structure refinements of the journal article mentioned under the related publication. Open .cif and .xyz f...
Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks" Aug 2, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF Maschita, Johannes; Banerjee, Tanmnay; Lotsch, Bettina V., 2023, "Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks"", https://doi.org/10.18419/DARUS-2777, DaRUS, V1, UNF:6:JpoGE3mNSdR4fNCRgNQIxQ== [fileUNF] Covalent organic frameworks (COFs) are an extensively studied class of porous materials, which distinguish themselves from other porous polymers in their crystallinity and high degree of modularity, enabling a wide range of applications. However, the established synthetic protocols for the synthesis of stable and crystalline COFs, such as imide-lin...

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.

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

Aug 15, 2023 - SFB 1333 - Naumann group, Uni Freiburg

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".

Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"

Aug 11, 2023 - SFB 1333 C4 - Kästner group, ITheoC

Gugeler, Katrin; Kästner, Johannes, 2023, "Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"", https://doi.org/10.18419/DARUS-3310, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the publication. All calculations were performed in Turbomole via Chemshell and...

Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"

Aug 8, 2023 - SFB 1333 C4 - Kästner group, ITheoC

Schwarz, Tim M.; Dietrich, Carolin; Ott, J.; Weikum, Erik; Lawitzki, Robert; Solodenko, Helena; Hadjixenophontos, Efi; Gault, Baptiste; Kästner, Johannes; Schmitz, Guido; Stender, Patrick, 2023, "Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"", https://doi.org/10.18419/DARUS-1508, DaRUS, V1

All primary data files and processed data of the journal article. DFT calculations to the fragmentation of glucose cations to explain the peaks in the APT mass spectrum. Glucose with attached water molecules and glucose with fractions removed. Each directory contains the input and output data of one turbomole DFT calculation.

Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"

Aug 7, 2023 - SFB 1333 C4 - Kästner group, ITheoC

Klostermann, Sina V.; Kästner, Johannes, 2023, "Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"", https://doi.org/10.18419/DARUS-3259, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders "Opt" and the Single-point energy calculations can be found in the folders "SP". All calculations were...

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...

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, Uni Freiburg

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...

Data for "Ordered Mesoporous Carbons via Self-Assembly of Tailored Block Copolyethers for Pore Size-Dependent Applications"

Aug 3, 2023 - SFB 1333 - Naumann group, Uni Freiburg

Markus, Felix; Vogler, Charlotte; Bruckner, Johanna R.; Naumann, Stefan, 2023, "Data for "Ordered Mesoporous Carbons via Self-Assembly of Tailored Block Copolyethers for Pore Size-Dependent Applications"", https://doi.org/10.18419/DARUS-1827, DaRUS, V1

Data for "Ordered Mesoporous Carbons via Self-Assembly of Tailored Block Copolyethers for Pore Size-Dependent Applications" is reported. The data is structured according to polymer sample identifiers in the research article and contains the following data types: NMR raw data, GPC (SEC) raw data, gas sorption (N2) data, SAXS raw data. The data is fu...

Replication data for: "NO as a Reagent for Topochemical Framework Transformation and Controlled Nitric Oxide Release in Covalent Organic Frameworks"

Aug 3, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF

Emmerling, Sebastian; Maschita, Johannes; Lotsch, Bettina V., 2023, "Replication data for: "NO as a Reagent for Topochemical Framework Transformation and Controlled Nitric Oxide Release in Covalent Organic Frameworks"", https://doi.org/10.18419/DARUS-3002, DaRUS, V1

This dataset contains all data from analytical measurements including FT-IR and UV-Vis spectra, raw XRD patterns, 1H, 13C and 15N solution and ssNMR spectra, Ar, CO2, and NO sorption isotherms, pore-size distributions, TEM images, and Pawley structure refinements of the journal article mentioned under the related publication. Open *.cif and *.xyz f...

Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks"

Aug 2, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF

Maschita, Johannes; Banerjee, Tanmnay; Lotsch, Bettina V., 2023, "Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks"", https://doi.org/10.18419/DARUS-2777, DaRUS, V1, UNF:6:JpoGE3mNSdR4fNCRgNQIxQ== [fileUNF]

Covalent organic frameworks (COFs) are an extensively studied class of porous materials, which distinguish themselves from other porous polymers in their crystallinity and high degree of modularity, enabling a wide range of applications. However, the established synthetic protocols for the synthesis of stable and crystalline COFs, such as imide-lin...

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