SFB 1333 C4 - Kästner group, ITheoC

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

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41 to 50 of 50 Results

fluoro-decanethiolate.zip Apr 14, 2021 - Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group ZIP Archive - 22.9 MB - MD5: 40589b99b2f795dd66838d778c5abda8
sulfur.zip Apr 14, 2021 - Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group ZIP Archive - 1.6 MB - MD5: 5be63190bf3a98922b2b3d69ad606358
Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group Apr 14, 2021 Schwarz, Tim; Weikum, Erik; Meng, Kuan; Hadjixenophontos, Efi; Dietrich, Carolin; Kästner, Johannes; Stender, Patrick; Schmitz, Guido, 2021, "Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group", https://doi.org/10.18419/darus-1462, DaRUS, V1 All primary data files and processed data of the journal article from Kästner group (DFT calculations).
Simulated_Water_Clusters.zip Apr 14, 2021 - Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group ZIP Archive - 76.9 MB - MD5: db00e09ccac8097877dde290b2dfd940
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" Apr 13, 2021 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 All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory.
NHC-Charge.tgz Apr 13, 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" Gzip Archive - 28.1 MB - MD5: 20901409495178436f729f970e0ee16b Data Primary data from DFT calculations, compressed to a tar ball.
Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" Apr 13, 2021 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 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.
auxilliaries.tgz Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" Gzip Archive - 4.5 MB - MD5: bbc2a5326211600b60a683375fd0c5d7 Data Primary data of the calculations for side aspects of the paper.
Initiation_Rx.tgz Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" Gzip Archive - 442.3 MB - MD5: 009f5d81d96448b181cb33d77762eb2a Data Primary data of the calculations for the initiation reaction. All files combined to one tar-gz archive.
reaction_cycle.tgz Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" Gzip Archive - 195.5 MB - MD5: c69cd8129245fcd155bea12d6bb88cd2 Data Primary data of the calculations for the catalytic cycle and the non-productive cycle. All files combined to one tar-gz archive.

fluoro-decanethiolate.zip

Apr 14, 2021 - Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group

ZIP Archive - 22.9 MB -

sulfur.zip

Apr 14, 2021 - Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group

ZIP Archive - 1.6 MB -

Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group

Apr 14, 2021

Schwarz, Tim; Weikum, Erik; Meng, Kuan; Hadjixenophontos, Efi; Dietrich, Carolin; Kästner, Johannes; Stender, Patrick; Schmitz, Guido, 2021, "Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group", https://doi.org/10.18419/darus-1462, DaRUS, V1

All primary data files and processed data of the journal article from Kästner group (DFT calculations).

Simulated_Water_Clusters.zip

Apr 14, 2021 - Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group

ZIP Archive - 76.9 MB -

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"

Apr 13, 2021

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

All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory.

NHC-Charge.tgz

Apr 13, 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"

Gzip Archive - 28.1 MB -

Data

Primary data from DFT calculations, compressed to a tar ball.

Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"

Apr 13, 2021

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

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.

auxilliaries.tgz

Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"

Gzip Archive - 4.5 MB -

Data

Primary data of the calculations for side aspects of the paper.

Initiation_Rx.tgz

Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"

Gzip Archive - 442.3 MB -

Data

Primary data of the calculations for the initiation reaction. All files combined to one tar-gz archive.

reaction_cycle.tgz

Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"