• Organization: National Institute of Standards and Technology
• Updated: 2017-10-20 00:00:00

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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• Organization: Department of Energy
• Updated: 2025-08-13T13:58:08Z

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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• Organization: National Institute of Standards and Technology
• Updated: 2017-10-18

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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• Organization: U.S. Environmental Protection Agency
• Updated: 2018-08-13

The attached extensive computational chemistry dataset involves detailed electronic structure (density functional theory - DFT) and kinetic calculation (master equation formalism) outputs for the...

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• Organization: National Institute of Standards and Technology
• Updated: 2022-04-25 00:00:00

This dataset supports the manuscript " Interface formation and Schottky barrier height for Y, Nb, Au, and Pt on Ge as determined by hard x-ray photoelectron spectroscopy", and consists of two...

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• Organization: U.S. Environmental Protection Agency
• Updated: 2021-10-15

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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• Organization: U.S. Environmental Protection Agency
• Updated: 2017-06-16

The attached extensive computational chemistry dataset was succinctly presented by Piletic et al. (Journal of Physical Chemistry A, 2017, DOI: 10.1021/acs.jpca.7b08229) and involves detailed...

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• Organization: National Institute of Standards and Technology
• Updated: 2024-09-16 00:00:00

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...

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• Organization: National Institute of Standards and Technology
• Updated: 2024-02-07 00:00:00

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning...

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• Organization: National Institute of Standards and Technology
• Updated: 2019-11-20 00:00:00

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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