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

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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1 to 10 of 201 Results

Data for Confinement-Induced Z-Selectivity in the Rhodium N-Heterocyclic Carbene-Catalyzed Hydroboration of Terminal Alkynes Feb 6, 2026 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Atwi, Boshra; Wang, Dongren; Bruckner, Johanna R.; Frey, Wolfgang; Buchmeiser, Michael, 2026, "Data for Confinement-Induced Z-Selectivity in the Rhodium N-Heterocyclic Carbene-Catalyzed Hydroboration of Terminal Alkynes", https://doi.org/10.18419/DARUS-5678, DaRUS, V1 The concept of solid catalyst coated with a 1 nm layer of an ionic liquid [BMIM+ BF4-] was employed, resulting in a 22-fold increase in β(Z)-selectivity for Rh(I)- and Rh(III)- complexes based on N- and O-chelating N-heterocyclic carbenes (NHCs). The primary data files for the synthesized ligand and complexes as well as performed catalysis are prov...
SFB 1333 A3 - Tschulik group(Ruhr Universität Bochum) Feb 4, 2026 In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.
Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data" Feb 3, 2026 - SFB 1333 INF - Pleiss, Hansen Neubauer, Felix; Endo, Kenichi; Bender, Frederic; Çiftçi, Esengül; Hansen, Niels; Krause, Simon; Uekermann, Benjamin; Pleiss, Jürgen, 2026, "Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data"", https://doi.org/10.18419/DARUS-5695, DaRUS, V1, UNF:6:fIE06pGj2HNCR4EEgN7DIw== [fileUNF] This dataset contains data models, synthesis procedures, PXRD patterns, and analysis results underlying the article “Data-Model-Driven Management and Analysis of MOF Synthesis Data”. It includes a data model for MOF synthesis based on XDL and two example MOF synthesis datasets (Fe–terephthalate MOFs and MOCOF-1) with procedures and experimental pro...
Replication Data for: "Phenolate- and Alcoholate-Based Chromium N-Heterocyclic Carbene Complexes: Structural Peculiarities, Magnetometric and EPR Study and Catalytic Ethylene Oligomerization" Feb 2, 2026 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Bhattacharya, Somnath; Allgaier, Alexander; Frey, Wolfgang; van Slageren, Joris; Buchmeiser, Michael, 2026, "Replication Data for: "Phenolate- and Alcoholate-Based Chromium N-Heterocyclic Carbene Complexes: Structural Peculiarities, Magnetometric and EPR Study and Catalytic Ethylene Oligomerization"", https://doi.org/10.18419/DARUS-5689, DaRUS, V1 All primary data files (NMR, GC-MS, Crystal data) associated with this publication, experimental procedures, reaction conditions and used analytical equipment can be found in detail in the experimental section or in the supporting information of the paper. Synthesized ligands (L1-L3) and and polymers (PEs) were characterized via nuclear magnetic re...
Replication Data for: Correlating the Reactivity of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes in Ene-Yne Metathesis and Cyclopolymerization Jan 19, 2026 - SFB 1333 C4 - Kästner group, ITheoC Haid, Severin; Kästner, Johannes, 2026, "Replication Data for: Correlating the Reactivity of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes in Ene-Yne Metathesis and Cyclopolymerization", https://doi.org/10.18419/DARUS-5600, DaRUS, V1 In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization for the metathesis polymerization for Molybdenum Imido Alkylidene NHC catalysts was investigated using quantum chemical methods. All intermediates for two reaction paths, and one catalyst, were calculated and are given in the directory "Cat3_comp". For...
Replication Data for: Chiral Rh diene NHC Complexes and their Application in Rh-Catalyzed Cycloisomerization of Enynes Jan 19, 2026 - SFB 1333 C4 - Kästner group, ITheoC Haid, Severin; Gugeler, Katrin; Beck, Alexander; Kästner, Johannes, 2026, "Replication Data for: Chiral Rh diene NHC Complexes and their Application in Rh-Catalyzed Cycloisomerization of Enynes", https://doi.org/10.18419/DARUS-5643, DaRUS, V1 In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization using an NHC Diene Rhodium catalyst was investigated using quantum chemical methods. All relevant intermediates and transition states were calculated for two different paths and two different NHCs, respectively. This includes geometry optimizations, ene...
Replication Data for: Tuning Regioselectivity in Cyclopolymerization through Carbene Ligand Size Modulation in Molybdenum Imido Alkylidene Catalysts Jan 16, 2026 - SFB 1333 C4 - Kästner group, ITheoC Haid, Severin; Kästner, Johannes, 2026, "Replication Data for: Tuning Regioselectivity in Cyclopolymerization through Carbene Ligand Size Modulation in Molybdenum Imido Alkylidene Catalysts", https://doi.org/10.18419/DARUS-5601, DaRUS, V1, UNF:6:0oSw6+PTOBrLaZ7L1EFQYg== [fileUNF] In this dataset, all simulation data are listed. That includes all geometry optimizations and, where relevant, energy and/or partial charge calculations. All structures are named ".xyz", the input files are named ".chm", and the output files are named "out". The names of the catalysts are different in the simulations than the ones used in the pap...
Replication data for: "Efficient synthesis of well-defined ordered mesoporous aluminosilicates with tailorable acidity" Jan 8, 2026 - SFB 1333 A4 - Bruckner group Itzigehl, Selina; Ott, Tom; Ströhle, Anne-Kathrin; Nguyen, Hoang-Huy; Roham Talei Jeid; Ay, Nağme; Terban, Maxwell; Dyballa, Michael; Schmitz, Guido; Estes, Deven; Bruckner, Johanna R., 2026, "Replication data for: "Efficient synthesis of well-defined ordered mesoporous aluminosilicates with tailorable acidity"", https://doi.org/10.18419/DARUS-5164, DaRUS, V1, UNF:6:Cznj/4TwbYhva1j9oY94ew== [fileUNF] This dataset contains all primary and/or processed data underlying the publication "Efficient synthesis of well-defined ordered mesoporous aluminosilicates with tailorable acidity". The publication reports the synthesis and characterization of ordered mesoporous aluminosilicates by direct liquid crystal templating. Take a look at the publication Da...
Replication Data for: Dynamic breathing behaviour of the titanium- based metal–organic framework NTU-9 upon adsorption of water and organic solvents Dec 19, 2025 - SFB 1333 A3 - Lotsch group, MPI-FKF Knapp, Julia; Ortín-Rubio, Borja; Heck, Fabian; Gjorgjevikj, Kristina; Sleptsova, Anastasia; Krause, Simon; Bette, Sebastian; Lotsch, Bettina V., 2025, "Replication Data for: Dynamic breathing behaviour of the titanium- based metal–organic framework NTU-9 upon adsorption of water and organic solvents", https://doi.org/10.18419/DARUS-5230, DaRUS, V1, UNF:6:wcwTvhqPsyJqQ1O3cKtXkA== [fileUNF] All primary data files of the journal article mentioned can be found here. The data is structured by analysis technique. All files are tagged with the corresponding material. The characterization and catalysis data are recorded experimentally.
Replication Data for: Synthetic and Structural Peculiarities in Molybdenum(VI) Nitrido N-Heterocyclic Carbene Complexes Dec 5, 2025 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Kundu, Koushani; Frey, Wolfgang; Buchmeiser, Michael, 2025, "Replication Data for: Synthetic and Structural Peculiarities in Molybdenum(VI) Nitrido N-Heterocyclic Carbene Complexes", https://doi.org/10.18419/DARUS-5518, DaRUS, V1 All primary data files of measurements and processed data of the journal article mentioned can be found here. This dataset contains the ¹H, ¹⁹F, and ¹³C NMR spectra of all the novel complexes, as well as the single-crystal X-ray structures of selected complexes.

Data for Confinement-Induced Z-Selectivity in the Rhodium N-Heterocyclic Carbene-Catalyzed Hydroboration of Terminal Alkynes

Feb 6, 2026 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Atwi, Boshra; Wang, Dongren; Bruckner, Johanna R.; Frey, Wolfgang; Buchmeiser, Michael, 2026, "Data for Confinement-Induced Z-Selectivity in the Rhodium N-Heterocyclic Carbene-Catalyzed Hydroboration of Terminal Alkynes", https://doi.org/10.18419/DARUS-5678, DaRUS, V1

The concept of solid catalyst coated with a 1 nm layer of an ionic liquid [BMIM+ BF4-] was employed, resulting in a 22-fold increase in β(Z)-selectivity for Rh(I)- and Rh(III)- complexes based on N- and O-chelating N-heterocyclic carbenes (NHCs). The primary data files for the synthesized ligand and complexes as well as performed catalysis are prov...

SFB 1333 A3 - Tschulik group(Ruhr Universität Bochum)

Feb 4, 2026

In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.

Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data"

Feb 3, 2026 - SFB 1333 INF - Pleiss, Hansen

Neubauer, Felix; Endo, Kenichi; Bender, Frederic; Çiftçi, Esengül; Hansen, Niels; Krause, Simon; Uekermann, Benjamin; Pleiss, Jürgen, 2026, "Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data"", https://doi.org/10.18419/DARUS-5695, DaRUS, V1, UNF:6:fIE06pGj2HNCR4EEgN7DIw== [fileUNF]

This dataset contains data models, synthesis procedures, PXRD patterns, and analysis results underlying the article “Data-Model-Driven Management and Analysis of MOF Synthesis Data”. It includes a data model for MOF synthesis based on XDL and two example MOF synthesis datasets (Fe–terephthalate MOFs and MOCOF-1) with procedures and experimental pro...

Replication Data for: "Phenolate- and Alcoholate-Based Chromium N-Heterocyclic Carbene Complexes: Structural Peculiarities, Magnetometric and EPR Study and Catalytic Ethylene Oligomerization"

Feb 2, 2026 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Bhattacharya, Somnath; Allgaier, Alexander; Frey, Wolfgang; van Slageren, Joris; Buchmeiser, Michael, 2026, "Replication Data for: "Phenolate- and Alcoholate-Based Chromium N-Heterocyclic Carbene Complexes: Structural Peculiarities, Magnetometric and EPR Study and Catalytic Ethylene Oligomerization"", https://doi.org/10.18419/DARUS-5689, DaRUS, V1

All primary data files (NMR, GC-MS, Crystal data) associated with this publication, experimental procedures, reaction conditions and used analytical equipment can be found in detail in the experimental section or in the supporting information of the paper. Synthesized ligands (L1-L3) and and polymers (PEs) were characterized via nuclear magnetic re...

Replication Data for: Correlating the Reactivity of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes in Ene-Yne Metathesis and Cyclopolymerization

Jan 19, 2026 - SFB 1333 C4 - Kästner group, ITheoC

Haid, Severin; Kästner, Johannes, 2026, "Replication Data for: Correlating the Reactivity of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes in Ene-Yne Metathesis and Cyclopolymerization", https://doi.org/10.18419/DARUS-5600, DaRUS, V1

In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization for the metathesis polymerization for Molybdenum Imido Alkylidene NHC catalysts was investigated using quantum chemical methods. All intermediates for two reaction paths, and one catalyst, were calculated and are given in the directory "Cat3_comp". For...

Replication Data for: Chiral Rh diene NHC Complexes and their Application in Rh-Catalyzed Cycloisomerization of Enynes

Jan 19, 2026 - SFB 1333 C4 - Kästner group, ITheoC

Haid, Severin; Gugeler, Katrin; Beck, Alexander; Kästner, Johannes, 2026, "Replication Data for: Chiral Rh diene NHC Complexes and their Application in Rh-Catalyzed Cycloisomerization of Enynes", https://doi.org/10.18419/DARUS-5643, DaRUS, V1

In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization using an NHC Diene Rhodium catalyst was investigated using quantum chemical methods. All relevant intermediates and transition states were calculated for two different paths and two different NHCs, respectively. This includes geometry optimizations, ene...

Replication Data for: Tuning Regioselectivity in Cyclopolymerization through Carbene Ligand Size Modulation in Molybdenum Imido Alkylidene Catalysts

Jan 16, 2026 - SFB 1333 C4 - Kästner group, ITheoC

Haid, Severin; Kästner, Johannes, 2026, "Replication Data for: Tuning Regioselectivity in Cyclopolymerization through Carbene Ligand Size Modulation in Molybdenum Imido Alkylidene Catalysts", https://doi.org/10.18419/DARUS-5601, DaRUS, V1, UNF:6:0oSw6+PTOBrLaZ7L1EFQYg== [fileUNF]

In this dataset, all simulation data are listed. That includes all geometry optimizations and, where relevant, energy and/or partial charge calculations. All structures are named "*.xyz", the input files are named "*.chm", and the output files are named "out". The names of the catalysts are different in the simulations than the ones used in the pap...

Replication data for: "Efficient synthesis of well-defined ordered mesoporous aluminosilicates with tailorable acidity"

Jan 8, 2026 - SFB 1333 A4 - Bruckner group

Itzigehl, Selina; Ott, Tom; Ströhle, Anne-Kathrin; Nguyen, Hoang-Huy; Roham Talei Jeid; Ay, Nağme; Terban, Maxwell; Dyballa, Michael; Schmitz, Guido; Estes, Deven; Bruckner, Johanna R., 2026, "Replication data for: "Efficient synthesis of well-defined ordered mesoporous aluminosilicates with tailorable acidity"", https://doi.org/10.18419/DARUS-5164, DaRUS, V1, UNF:6:Cznj/4TwbYhva1j9oY94ew== [fileUNF]

This dataset contains all primary and/or processed data underlying the publication "Efficient synthesis of well-defined ordered mesoporous aluminosilicates with tailorable acidity". The publication reports the synthesis and characterization of ordered mesoporous aluminosilicates by direct liquid crystal templating. Take a look at the publication Da...

Replication Data for: Dynamic breathing behaviour of the titanium- based metal–organic framework NTU-9 upon adsorption of water and organic solvents

Dec 19, 2025 - SFB 1333 A3 - Lotsch group, MPI-FKF

Knapp, Julia; Ortín-Rubio, Borja; Heck, Fabian; Gjorgjevikj, Kristina; Sleptsova, Anastasia; Krause, Simon; Bette, Sebastian; Lotsch, Bettina V., 2025, "Replication Data for: Dynamic breathing behaviour of the titanium- based metal–organic framework NTU-9 upon adsorption of water and organic solvents", https://doi.org/10.18419/DARUS-5230, DaRUS, V1, UNF:6:wcwTvhqPsyJqQ1O3cKtXkA== [fileUNF]

All primary data files of the journal article mentioned can be found here. The data is structured by analysis technique. All files are tagged with the corresponding material. The characterization and catalysis data are recorded experimentally.

Replication Data for: Synthetic and Structural Peculiarities in Molybdenum(VI) Nitrido N-Heterocyclic Carbene Complexes

Dec 5, 2025 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Kundu, Koushani; Frey, Wolfgang; Buchmeiser, Michael, 2025, "Replication Data for: Synthetic and Structural Peculiarities in Molybdenum(VI) Nitrido N-Heterocyclic Carbene Complexes", https://doi.org/10.18419/DARUS-5518, DaRUS, V1

All primary data files of measurements and processed data of the journal article mentioned can be found here. This dataset contains the ¹H, ¹⁹F, and ¹³C NMR spectra of all the novel complexes, as well as the single-crystal X-ray structures of selected complexes.

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