Abstract High-level ab initio calculations, including variants of the W n and G3 procedures, have been used to determine the structures and heats of formation of the alkali metal and alkaline earth ...

More information: Sujeong Lee et al, Discovery of multi-metal-layered double hydroxides for decontamination of iodate by machine learning-assisted experiments, Journal of Hazardous Materials (2025).

We generated a machine learning potential model to study chemical reactions in the liquid phase and under vapor–liquid equilibrium conditions for molten lithium carbonate (Li2CO3), lithium hydroxide ...