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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