Achieving quantitative accuracy in the prediction of energetic properties can become challenging for the lanthanides and actinides due to increasing computational costs and, typically, increasing complexity of methodologies required. Developments by our group and applications that have provided insight about both energetic predictions for species of the lower part of the periodic table and the theoretical strategies used for the predictions will be highlighted.

Computational strategies for transition metals and heavy element species

ACS Fall 2021

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