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Part 1: Document Description
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Citation |
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Title: |
Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach" |
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Identification Number: |
doi:10.18419/darus-1162 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2021-04-13 |
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Version: |
1 |
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Bibliographic Citation: |
Kästner, Johannes; Kesharwani, Manoj Kumar, 2021, "Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"", https://doi.org/10.18419/darus-1162, DaRUS, V1 |
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Citation |
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Title: |
Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach" |
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Identification Number: |
doi:10.18419/darus-1162 |
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Authoring Entity: |
Kästner, Johannes (Universität Stuttgart) |
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Kesharwani, Manoj Kumar (Universität Stuttgart) |
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Software used in Production: |
Gaussian |
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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: |
Kästner, Johannes |
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Date of Deposit: |
2020-11-30 |
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Holdings Information: |
https://doi.org/10.18419/darus-1162 |
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Study Scope |
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Keywords: |
Chemistry |
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Topic Classification: |
Density-Functional Theory |
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Abstract: |
All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. |
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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: |
Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Mössbauer and Catalysis Approach. Mathis Benedikter, Janis Musso, Manoj K. Kesharwani, K. Leonard Sterz, Iris Elser, Felix Ziegler, Felix Fischer, Bernd Plietker, Wolfgang Frey, Johannes Kästner, Mario Winkler, Joris van Slageren, Michal Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. ACS Catalysis 2020, 10, 24, 14810-14823 |
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Identification Number: |
10.1021/acscatal.0c03978 |
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Bibliographic Citation: |
Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Mössbauer and Catalysis Approach. Mathis Benedikter, Janis Musso, Manoj K. Kesharwani, K. Leonard Sterz, Iris Elser, Felix Ziegler, Felix Fischer, Bernd Plietker, Wolfgang Frey, Johannes Kästner, Mario Winkler, Joris van Slageren, Michal Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. ACS Catalysis 2020, 10, 24, 14810-14823 |
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Label: |
NHC-Charge.tgz |
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Text: |
Primary data from DFT calculations, compressed to a tar ball. |
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Notes: |
application/gzip |