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321 to 330 of 4,803 Results
analysis.tar.gz
Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"
Gzip Archive - 2.4 MB - MD5: 3d7fda4ab58d38397eab99173e66054b
Analysis scripts and jupyter notebooks
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
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
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