PhD defenses.

Expanding the Electronic Structure Toolkit for f-Element Chemistry: Advances, Best Practices, and Examples

In recent years, density functional theory (DFT) calculations have played a crucial role in the expansion of f-element chemistry through contributing to the discovery of newly accessible metal oxidation states and novel electronic structures for lanthanide (Ln) and actinide (An)-containing species. With the purpose of maintaining and extending the utility of such computational approaches, this thesis discusses a few recent applications of DFT towards the characterization and theoretical prediction of new Ln and An-based species.


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