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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1 to 10 of 50 Results

1_4_addition.tgz Apr 20, 2021 - Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group Compressed Archive - 736.9 MB - MD5: a0acdee3f93691d821c4491d8f798b5f Calculations of 1,4-addition
a-D-glucopyranose.zip Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography" ZIP Archive - 87.0 MB - MD5: 17d98ce2885b28c2b5ca7441bb60c600
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
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.
bigcluster.zip Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography" ZIP Archive - 46.9 MB - MD5: a70083c2b4abc25243bc246ef4ff23b7
BLYP-Partialcharges.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 - 44.8 MB - MD5: 2b0f8057d603284add49637c22d94a8d Outputfiles containing information about the partial charges used for analysis
calculations.tgz Mar 22, 2022 - Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes" TAR Archive - 1.7 GB - MD5: b5cbca8676e371387833e2255306aa17 The file includes all geometry optimizations and single-point energy calculations including all population analyses results and the calculation spreadsheet. It includes separate folders named after the complexes.
calculations.tgz Aug 11, 2023 - Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules" TAR Archive - 304.3 MB - MD5: 660133fd6993b2581023589b65c683fb In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling data. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the structures in the pub...
calculations.tgz Oct 31, 2023 - Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis" TAR Archive - 649.7 MB - MD5: a0ae3d0428ac9663c6e460fde8a536e3 In this dataset, all calculation data are listed. This dataset is structured according to the different entries of the table S10 of the SI of the publication. For each entry, the folders are named according to the different studied coordination modes. In each coordination mode fo...
Calculations.tgz Oct 19, 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" TAR Archive - 987.3 MB - MD5: 9e364e39380b6abd351d447943989a5d 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.

1_4_addition.tgz

Apr 20, 2021 - Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group

Compressed Archive - 736.9 MB -

Calculations of 1,4-addition

a-D-glucopyranose.zip

Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"

ZIP Archive - 87.0 MB -

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 -

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.

bigcluster.zip

Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"

ZIP Archive - 46.9 MB -

BLYP-Partialcharges.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 - 44.8 MB -

Outputfiles containing information about the partial charges used for analysis

calculations.tgz

Mar 22, 2022 - Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"

TAR Archive - 1.7 GB -

The file includes all geometry optimizations and single-point energy calculations including all population analyses results and the calculation spreadsheet. It includes separate folders named after the complexes.

calculations.tgz

Aug 11, 2023 - Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"

TAR Archive - 304.3 MB -

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling data. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the structures in the pub...

calculations.tgz

Oct 31, 2023 - Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis"

TAR Archive - 649.7 MB -

In this dataset, all calculation data are listed. This dataset is structured according to the different entries of the table S10 of the SI of the publication. For each entry, the folders are named according to the different studied coordination modes. In each coordination mode fo...

Calculations.tgz

Oct 19, 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"

TAR Archive - 987.3 MB -

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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