Found 6 datasets matching "DFT 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: 135.41 | 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: 85.31 | Views last month: 1 -
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: 83.46 | 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: 64.52 | 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: 63.70 | 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: 62.57 | Views last month: 0
