Found 9 datasets matching filters.
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Dataset and workflow for the Construction of Amorphous Structure Models via Relaxation of Random Arrangements of Molecules. This is associated with manuscript "Construction of Amorphous Structure...
Search relevance: 1.00 | Views last month: 2 | Published on: 2025-08-02 -
JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine...
Search relevance: 1.00 | Views last month: 1 | Published on: 2025-08-02 -
Data and code accompanying the following publication: Sharad Mahatara and Stephan Lany, "Heterostructural interface engineering for ultrawide gap nitrides from first principles: TaC/AlN and...
Search relevance: 1.00 | Views last month: 0 | Published on: 2026-01-27 -
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...
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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 | Published on: 2025-08-02 -
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 | Published on: 2025-08-02 -
The data describe density functional theory (DFT) calculations of the pH dependent reaction barriers for the hydrolysis of four different monoterpene nitrates. These data are used to predict...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
Recently, we identified seven novel hydroxy-carboxylic acids resulting from gas-phase reactions of isoprene in the presence of nitrogen oxides (NOx), ozone (O3), and/or hydroxyl radicals (OH). In...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
The data describe the energetics and kinetics of first and second generation OH initiated autoxidation reactions (H shifts and endo cyclizations) for limonene, alpha-pinene and beta-pinene. Ring...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02
