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Part 1: Document Description
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Citation |
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Title: |
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" |
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Identification Number: |
doi:10.18419/darus-3668 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-10-19 |
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Version: |
1 |
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Bibliographic Citation: |
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 |
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Citation |
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Title: |
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" |
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Identification Number: |
doi:10.18419/darus-3668 |
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Authoring Entity: |
Klostermann, Sina (University of Stuttgart, Institute for Theoretical Chemistry) |
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Kästner, Johannes (University of Stuttgart, Institute for Theoretical Chemistry) |
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Other identifications and acknowledgements: |
Gugeler, Katrin |
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Grant Number: |
358283783 - SFB 1333 |
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Distributor: |
DaRUS |
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Access Authority: |
Kästner, Johannes |
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Depositor: |
Gugeler, Katrin |
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Date of Deposit: |
2023-08-04 |
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Holdings Information: |
https://doi.org/10.18419/darus-3668 |
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Study Scope |
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Keywords: |
Chemistry, Solid-State Nuclear Magnetic Resonance, Cu Complexes, Density Functional Theory |
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Topic Classification: |
Inorganic Chemistry |
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Abstract: |
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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Kind of Data: |
simulation data |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Marc Schnierle, Sina Klostermann, Elif Kaya, Zheng Li, Daniel Dittmann, Carolin Rieg, Deven P. Estes, Johannes Kästner, Mark R. Ringenberg, and Michael Dyballa. How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study. Inorg. Chem. 2023, 62, 19, 7283-7295 |
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Identification Number: |
10.1021/acs.inorgchem.3c00351 |
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Bibliographic Citation: |
Marc Schnierle, Sina Klostermann, Elif Kaya, Zheng Li, Daniel Dittmann, Carolin Rieg, Deven P. Estes, Johannes Kästner, Mark R. Ringenberg, and Michael Dyballa. How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study. Inorg. Chem. 2023, 62, 19, 7283-7295 |
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Label: |
Calculations.tgz |
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Text: |
In this dataset, all structures (*.xyz) and input-files (*.chm) and output-files (out) are listed. The folders are sorted and named according to the names of the structures in the publication. |
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Notes: |
application/x-compressed-tar |