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Part 1: Document Description
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Citation |
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Title: |
Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" |
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Identification Number: |
doi:10.18419/darus-1161 |
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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; Elser, Iris; Musso, Janis; Buchmeiser, Michael, 2021, "Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"", https://doi.org/10.18419/darus-1161, DaRUS, V1 |
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Citation |
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Title: |
Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" |
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Identification Number: |
doi:10.18419/darus-1161 |
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Authoring Entity: |
Kästner, Johannes (Universität Stuttgart) |
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Kesharwani, Manoj Kumar (Universität Stuttgart) |
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Elser, Iris (Universität Stuttgart) |
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Musso, Janis (Universität Stuttgart) |
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Buchmeiser, Michael (Universität Stuttgart) |
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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-1161 |
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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 data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given 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: |
Kesharwani, M. K., Elser, I., Musso, J. V., Buchmeiser, M. R., & Kästner, J. “Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst.” Organometallics 39, 3146-3159 (2020) |
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Identification Number: |
10.1021/acs.organomet.0c00311 |
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Bibliographic Citation: |
Kesharwani, M. K., Elser, I., Musso, J. V., Buchmeiser, M. R., & Kästner, J. “Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst.” Organometallics 39, 3146-3159 (2020) |
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Label: |
auxilliaries.tgz |
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Text: |
Primary data of the calculations for side aspects of the paper. |
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Notes: |
application/gzip |
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Label: |
Initiation_Rx.tgz |
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Text: |
Primary data of the calculations for the initiation reaction. All files combined to one tar-gz archive. |
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Notes: |
application/gzip |
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Label: |
reaction_cycle.tgz |
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Text: |
Primary data of the calculations for the catalytic cycle and the non-productive cycle. All files combined to one tar-gz archive. |
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Notes: |
application/gzip |