Found 3 datasets matching "first-principles calculations".
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Values are computed for the dilute-gas diffusivity of water isotopologues in N2, O2, and their mixture at a composition representing air, for standard conditions of 101.325 kPa and water mole...
Search relevance: 144.10 | Views last month: 0 -
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: 72.76 | Views last month: 0 -
Values are computed for the dilute-gas diffusivity of water isotopologues in N2, CO2, and their mixture at a composition representing the atmosphere of Mars, for standard conditions of 101.325 kPa...
Search relevance: 62.56 | Views last month: 0
