Simulating lanthanide and actinide chemistry through accurate computational methodologies is important to better understand binding selectivity of lanthanides and actinides in nuclear and radiochemical applications. This is crucial for nuclear forensics, designing separation agents, and understanding spectra. Theoretical predictions using molecular modeling methods, like ab initio and DFT, have been popular to simulate binding interactions. Using modern data modeling methods, like Artificial Intelligence techniques, such as Machine and Deep Learning, can be insightful to understanding binding selectivity properties.

Developing Computational Protocols for Lanthanide and Actinide Systems with Molecular and 
Data Modeling Techniques

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

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

Developing Computational Protocols for Lanthanide and Actinide Systems with Molecular and Data Modeling Techniques