Understanding the chemistry and properties of actinides is essential for predicting the fate and controlling the behavior of nuclear materials in the ecosystem, as well as for developing new advanced applications in energy, medicine and forensics. Computational chemistry has become a key pillar in the multidisciplinary research, advancing the fundamental understanding of actinide chemistry through a strong synergy between experiment and simulations. Simulations play an important role in the interpretation of experimental data and are in more and more instances able to reliably predict chemical and physical behavior of actinide species or drive new experimental investigations.<br/><br/>Here we will present some results of projects involving experiment and simulations. We will discuss our latest work integrating gas-phase experiments with simulations to gain insight into the structures and energetics. We will also discuss the results from thermodynamics calculations focused on predicting the coordination and hydrolysis products of actinides across the series.

Integration of computational modeling and experiments in actinide chemistry

249th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.