Found 6 datasets matching "density functional theory calculations".
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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: 191.18 | Views last month: 0 -
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...
Search relevance: 177.31 | Views last month: 0 -
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: 106.59 | Views last month: 1 -
Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several...
Search relevance: 103.84 | Views last month: 0 -
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: 87.10 | Views last month: 0 -
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: 46.35 | Views last month: 0
