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JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine...
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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...
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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...
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Data types to include: formation energy, bandgaps, band offsets, work function, surface energy, defect formation energy, IV-curves, STEM images, electrical measurements, surface roughness, thermal...
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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...
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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...
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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...
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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...
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InterMat: accelerating band offset prediction in semiconductor interfaces with DFT and deep learning
The Interface materials design (InterMat) package introduces a multi-scale and data-driven approach for material interface/heterostructure design. This package allows: -Generation of an atomistic...
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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.
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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...
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