We tested how accurately can quantum chemical calculations predict redox potentials of actinide.

What is it about?

Quantum chemical calculations can be used as a tool to predict redox potentials of actinide redox couples, but its accuracy has not been known. In this study, we have investigated how accurately quantum chemical methods can predict these properties.

Featured Image

Why is it important?

Experiments involving actinides are not that straightforward to perform due to high radioactivity. If computer simulation can substitute / replace such experiments, at least partly, we can save lot of resources.