This presentation will illustrate the pivotal role of computational chemistry in unraveling the properties of actinide elements, a task fraught with experimental challenges in their creation, isolation, and handling.
By focusing on the electronic structure of discrete actinide-containing systems, this talk addresses the unique hurdles encountered in this domain and elucidates methodologies for achieving accurate predictions of ground- and excited-state energies, bonding descriptions, and thermodynamics properties.
Emphasis is placed on the distinctiveness of actinides in forming specific molecules or clusters, followed by an exploration of theoretical approaches to valence and core spectroscopy, showcasing the efficacy of quantum embedding methods in reducing computational costs for medium to large-scale systems.
Furthermore, the presentation underscores the necessity of large-scale, rapid simulations to model actinide speciation and mobility in solution, crucial for understanding fundamental solution chemistry and liquid-liquid separation issues. A critical examination of interaction models, with a focus on tetravalent actinides, illuminates the challenges and advancements in this field.