<br/>We will present recent progress in quantum chemical computations applied to heavy element chemistry and demonstrate how the synergy between theory and experiment has greatly accelerated progress in this field. Particularly, we will focus on the complexation of curium, berkelium, and californium. We will show the predictive capability of density functional theory for coordination modes and affinity of ligands composed of multiple competitive binding sites to actinide centers. The theoretical results compared well with experimental characterization data and provide insights into the nature of bonding.<br/>

Theoretical study of the complexation of curium, berkelium, and californium

251st National Meeting (2016)

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