63 datasets found

Heterogeneous catalysis, where the reagents are either contained in a liquid medium, or are liquids in their own right, plays a significant part of the chemical industry. These...

LiFePO4 (LFP) is a commercially used Li ion battery material for high power applications. Particle shape and surface play an important role in the Li diffusion and thus the...

In this dataset, one can find all the input files, and some key output files, for the first-principles density functional theory (DFT) calculations performed for the article...