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 54 Results

Optimized-Structures.tgz Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group TAR Archive - 103.4 MB - MD5: 603c202c04db4cab5c10d233c0471c16 XYZ-files for the Optimized Structures before and after protonation, sorted according to the used functionals
Structure-pictures-publication.tgz Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group TAR Archive - 374.4 KB - MD5: d92e42a6b08265b6b91d61e74ec3d360 Pictures of the investigated structures that were utilized in the publication.
Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group Apr 14, 2021 Dietrich, Carolin; Schuldt, Robin; Born, Daniel; Solodenko, Helena; Schmitz, Guido; Kästner, Johannes, 2021, "Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group", https://doi.org/10.18419/DARUS-1459, DaRUS, V1 All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per case.
amino-undecanthiolate.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 - 58.1 MB - MD5: efd5a955136466786fd05641a8f30b43
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.

Optimized-Structures.tgz

Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group

TAR Archive - 103.4 MB -

XYZ-files for the Optimized Structures before and after protonation, sorted according to the used functionals

Structure-pictures-publication.tgz

Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group

TAR Archive - 374.4 KB -

Pictures of the investigated structures that were utilized in the publication.

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

Apr 14, 2021

Dietrich, Carolin; Schuldt, Robin; Born, Daniel; Solodenko, Helena; Schmitz, Guido; Kästner, Johannes, 2021, "Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group", https://doi.org/10.18419/DARUS-1459, DaRUS, V1

All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per case.

amino-undecanthiolate.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 - 58.1 MB -

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.

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