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Light matter interaction is at the heart of numerous day-to-day technologies around us. This work attempt to expand the technological boundaries on two such fronts namely, solar fuels and precision plasmonics.

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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