Search datasets
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Based on the volcano plot developed by Dr. Goldsmith group (Report linked in submission), we utilized DFT (density functional theory) calculations to search for bimetallic materials in the...
Search relevance: 1.00 | Views last month: 5 | Catalog Last Checked: September 10, 2026 at 05:47 PM -
All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data...
Search relevance: 1.00 | Views last month: 4 | Catalog Last Checked: September 10, 2026 at 05:51 PM -
The data set contains the data for 20 cannabinoids and cannabinoid-related compounds computed with quantum-chemical methods. This includes the optimized geometries for the conformers and the...
Search relevance: 1.00 | Views last month: 2 | Catalog Last Checked: September 10, 2026 at 05:53 PM -
Included here are figures and other relevant data from the paper "Targeted Chemical Pressure Yields Tunable Millimeter-Wave 5G Dielectric with Unparalleled Performance" published online in Nature...
Search relevance: 1.00 | Views last month: 1 | Catalog Last Checked: September 10, 2026 at 05:51 PM -
This data publication provides supporting data for the paper "Correlation of Fe(II) spin state with Born effective charge and dielectric properties in [Fe(ptz)_6](BF_4)_2: a DFT study" by Eric...
Search relevance: 1.00 | Views last month: 0 | Catalog Last Checked: September 10, 2026 at 05:54 PM -
This includes the code for the ThreeBodyTB.jl project as well as a set of Quantum Espresso density functional theory calculations used to fit the tight binding coefficients.
Search relevance: 1.00 | Views last month: 0 | Catalog Last Checked: September 10, 2026 at 05:53 PM -
This data publication provides supporting data for the paper "Correlation of Fe(II) spin state with Born effective charge and dielectric properties in [Fe(ptz)_6](BF_4)_2: a DFT study" by Eric...
Search relevance: 1.00 | Views last month: 0 | Catalog Last Checked: October 02, 2026 at 07:54 PM -
Included here are figures and other relevant data from the paper "Targeted Chemical Pressure Yields Tunable Millimeter-Wave 5G Dielectric with Unparalleled Performance" published online in Nature...
Search relevance: 1.00 | Views last month: 0 | Catalog Last Checked: October 02, 2026 at 07:51 PM -
This includes the code for the ThreeBodyTB.jl project as well as a set of Quantum Espresso density functional theory calculations used to fit the tight binding coefficients.
Search relevance: 1.00 | Views last month: 0 | Catalog Last Checked: October 02, 2026 at 07:54 PM -
All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data...
Search relevance: 1.00 | Views last month: 0 | Catalog Last Checked: October 02, 2026 at 07:51 PM -
The data set contains the data for 20 cannabinoids and cannabinoid-related compounds computed with quantum-chemical methods. This includes the optimized geometries for the conformers and the...
Search relevance: 1.00 | Views last month: 0 | Catalog Last Checked: October 02, 2026 at 07:53 PM
