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Structure-property relationships in Mo-based oxides for SOFC applications
Molybdenum based-oxides have recently attracted interest for use as electrolyte and electrode materials in Solid Oxide Fuel Cells. This proposal requests 5 days of beamtime on... -
GO-SHIP A25 - OVIDE 2018 Cruise data
This dataset contains the OVIDE 2018 qualified measurements of - the hydrographic CTD-02 (genuine netCDF and zipped text files in WHP format) - bottle data (WHP format... -
Ab initio calculations and high P-T experiments on iron, iron alloys and othe...
This folder includes the alchemical thermodynamic integration free energy calculations for solid and liquid Fe-C alloys at 360 GPa and 6500 K. The chemical potential of C can be... -
Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurit...
This entry provides the most stable defect configurations of hydrogen, carbon, and nitrogen impurities in alumina, which are identified through ab initio molecular dynamics in... -
CA-9, a dataset of carbon allotropes for training and testing of neural netwo...
The use of machine learning to accelerate computer simulations is on the rise. In atomistic simulations, the use of machine learning interatomic potentials (ML-IAPs) can...
