DaRUS

Metrics

3,802,937 Downloads

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Publication Year: 2025

6,021 to 6,030 of 7,843 Results

itp_files.tar.gz Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Gzip Archive - 15.3 MB - MD5: 83ce7b9c0983db969665945ba94c49ee itp files common to multiple simulations. For completeness this folder also includes the files martini_v.3.0.0.itp and martini_v3.0.0_solvents.itp from the standard martini repository https://github.com/marrink-lab/martini-forcefields/tree/main/martini_forcefields/regular/v3.0.0/gmx_files Please cite PCT Souza, et al., Nat. Methods, 2021. DOI: 10....
markov_model.tar.gz Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Gzip Archive - 3.7 MB - MD5: f12cd83220d5a372c0c3e5adcbfb8edd jupyter notebook and input files for the developed markov model describing the first passage times through a cubic material
material_builder.tar.gz Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Gzip Archive - 15.4 MB - MD5: 54a5d1fe38249b8b434c3ee00bfbf4f4
simulation_files.tar.gz Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Gzip Archive - 152.5 MB - MD5: 59e52ee52dfc4c9c93fecf12a1d73950 GROMACS simulation files (topologies, index and mdp files) as well as structures of the individual systems studied sorted in 3 categories- solvent systems, cubic systems and hexagonal systems
Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes" Feb 7, 2025 - SFB 1333 B3 - Laschat group, IOC Kirchhof, Manuel, 2025, "Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes"", https://doi.org/10.18419/DARUS-4745, DaRUS, V1 A Et2AlCl-promoted sequential cycloaddition / conjugate hydrogenation of cyclopentadiene and 4-isopropyl-3-(3-phenylpropioloyl)oxazolidin-2-one resulting in the clean formation of the corresponding norbornene-oxazolidin-2-one is reported. All primary data files of measurements and processed data of the journal article mentioned under related public...
complexation study (NMR).zip Feb 7, 2025 - Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes" ZIP Archive - 1.6 MB - MD5: f5020d6f5ec7b4a76d3bd0a66cea459c Complexation study data
kinetics.zip Feb 7, 2025 - Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes" ZIP Archive - 16.7 KB - MD5: f15ef27192db4eb5b0cab36a6c3ea923 Kinetics data
NMR characterization.zip Feb 7, 2025 - Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes" ZIP Archive - 479.6 MB - MD5: 748cb890284ec78cd4f0a8c826bf6376 NMR characterization data
screening of conditions (NMR).zip Feb 7, 2025 - Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes" ZIP Archive - 3.1 MB - MD5: 961bae50e77482698c1ba4cbcf7d775d condition screening data
substrate screening (NMR).zip Feb 7, 2025 - Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes" ZIP Archive - 1.4 MB - MD5: 88f16099a1b391d74c46ab3e7d031897 substrate screening data

itp_files.tar.gz

Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Gzip Archive - 15.3 MB -

itp files common to multiple simulations. For completeness this folder also includes the files martini_v.3.0.0.itp and martini_v3.0.0_solvents.itp from the standard martini repository https://github.com/marrink-lab/martini-forcefields/tree/main/martini_forcefields/regular/v3.0.0/gmx_files Please cite PCT Souza, et al., Nat. Methods, 2021. DOI: 10....

markov_model.tar.gz

Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Gzip Archive - 3.7 MB -

jupyter notebook and input files for the developed markov model describing the first passage times through a cubic material

material_builder.tar.gz

Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Gzip Archive - 15.4 MB -

simulation_files.tar.gz

Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Gzip Archive - 152.5 MB -

GROMACS simulation files (topologies, index and mdp files) as well as structures of the individual systems studied sorted in 3 categories- solvent systems, cubic systems and hexagonal systems

Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes"

Feb 7, 2025 - SFB 1333 B3 - Laschat group, IOC

Kirchhof, Manuel, 2025, "Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes"", https://doi.org/10.18419/DARUS-4745, DaRUS, V1

A Et2AlCl-promoted sequential cycloaddition / conjugate hydrogenation of cyclopentadiene and 4-isopropyl-3-(3-phenylpropioloyl)oxazolidin-2-one resulting in the clean formation of the corresponding norbornene-oxazolidin-2-one is reported. All primary data files of measurements and processed data of the journal article mentioned under related public...

complexation study (NMR).zip

Feb 7, 2025 - Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes"

ZIP Archive - 1.6 MB -

Complexation study data

kinetics.zip

Feb 7, 2025 - Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes"

ZIP Archive - 16.7 KB -

Kinetics data

NMR characterization.zip

Feb 7, 2025 - Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes"

ZIP Archive - 479.6 MB -

NMR characterization data