This dataverse contains all data required to replicate the analysis conducted in Muellers et al.'s 2026 publication "Using NMR to predict molecular reactivity" (DOI). Several items below were sourced from other open source datasets, as indicated.
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3,641 to 3,643 of 3,643 Results
Experimental NMR chemical shifts from Kuhn S. and Schlörer, N. E (2015)
Sep 15, 2026
Muellers, Tobias, 2026, "Experimental NMR chemical shifts from Kuhn S. and Schlörer, N. E (2015)", https://doi.org/10.60600/YU/LAF3FO, Yale Dataverse, V1
This entry points to the dataset used to obtain experimental NMR chemical shifts: https://sourceforge.net/projects/nmrshiftdb2/files/data/
NMR shielding tensors for QM9-NMR dataset from Gupta, A. et al. (2021)
Sep 15, 2026
Muellers, Tobias, 2026, "NMR shielding tensors for QM9-NMR dataset from Gupta, A. et al. (2021)", https://doi.org/10.60600/YU/F7RZYL, Yale Dataverse, V1
This entry points to the dataset used to obtain QM9 NMR shielding tensors: https://moldis-group.github.io/qm9nmr/
QM9 HOMO-LUMO energy gaps from Ramakrishnan, R. et al. (2014)
Sep 15, 2026
Muellers, Tobias, 2026, "QM9 HOMO-LUMO energy gaps from Ramakrishnan, R. et al. (2014)", https://doi.org/10.60600/YU/LG4T8K, Yale Dataverse, V1
This entry points to the dataset used to obtain QM9 HOMO-LUMO energy gaps: https://doi.org/10.6084/m9.figshare.978904
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