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1 to 10 of 413 Results

ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000 Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000", https://doi.org/10.60600/YU/AAJPLH, Yale Dataverse, V1 .log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 0-1,000
ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 1,000-2,000 Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 1,000-2,000", https://doi.org/10.60600/YU/JO6GQT, Yale Dataverse, V1 .log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 1,000-2,000
ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 2,000-3,000 Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 2,000-3,000", https://doi.org/10.60600/YU/0ZBQUE, Yale Dataverse, V1 .log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 2,000-3,000
ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636 Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636", https://doi.org/10.60600/YU/AESWHY, Yale Dataverse, V1 .log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 3,000-3,636
Experimental NMR chemical shifts from Kuhn S. and Schlörer, N. E (2015) Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity 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 - Data for: Using NMR to predict molecular reactivity 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 - Data for: Using NMR to predict molecular reactivity 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
Data for: Using NMR to predict molecular reactivity(Yale University) Sep 15, 2026 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.
Quit Nicotine: E-Cigarette cessation intervention for youth Sep 9, 2026 - Krishnan-Sarin Quit Nic Liss, Thomas, 2026, "Quit Nicotine: E-Cigarette cessation intervention for youth", https://doi.org/10.60600/YU/LZLAIY, Yale Dataverse, V1, UNF:6:YcT1Wzta5GvBlwfaMl8nIQ== [fileUNF] This dataset contains data collected as part of a study titled Quit Nicotine: E-Cigarette Cessation Intervention, a randomized controlled trial designed to evaluate point prevalence e-cigarette abstinence. The dataset includes participant-level data collected at end of treatment (4 weeks) and follow-up visits. The data have been de-identified for r...
Krishnan-Sarin Quit Nic(Yale University) Sep 9, 2026

ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000

Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity

Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000", https://doi.org/10.60600/YU/AAJPLH, Yale Dataverse, V1

.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 0-1,000

ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 1,000-2,000

Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity

Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 1,000-2,000", https://doi.org/10.60600/YU/JO6GQT, Yale Dataverse, V1

.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 1,000-2,000

ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 2,000-3,000

Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity

Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 2,000-3,000", https://doi.org/10.60600/YU/0ZBQUE, Yale Dataverse, V1

.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 2,000-3,000

ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636

Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity

Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636", https://doi.org/10.60600/YU/AESWHY, Yale Dataverse, V1

.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 3,000-3,636

Experimental NMR chemical shifts from Kuhn S. and Schlörer, N. E (2015)

Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity

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 - Data for: Using NMR to predict molecular reactivity

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 - Data for: Using NMR to predict molecular reactivity

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

Data for: Using NMR to predict molecular reactivity(Yale University)

Sep 15, 2026

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.

Quit Nicotine: E-Cigarette cessation intervention for youth

Sep 9, 2026 - Krishnan-Sarin Quit Nic

Liss, Thomas, 2026, "Quit Nicotine: E-Cigarette cessation intervention for youth", https://doi.org/10.60600/YU/LZLAIY, Yale Dataverse, V1, UNF:6:YcT1Wzta5GvBlwfaMl8nIQ== [fileUNF]

This dataset contains data collected as part of a study titled Quit Nicotine: E-Cigarette Cessation Intervention, a randomized controlled trial designed to evaluate point prevalence e-cigarette abstinence. The dataset includes participant-level data collected at end of treatment (4 weeks) and follow-up visits. The data have been de-identified for r...

Krishnan-Sarin Quit Nic(Yale University)

Sep 9, 2026

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