Accelerating Computational Molecular Design for the f-Elements

The f-elements, including lanthanides and actinides, play critical roles in energy technologies, medicine, and emerging quantum computing applications, yet remain comparatively under-explored in computational chemistry compared to main block elements. This seminar will introduce Architector, a software package released in 2023 that enables the generation of molecular structures across the periodic table, with particular capabilities for f-element coordination complexes. Applications range from generating datasets for machine-learned interatomic potentials to investigating specific chemical systems. Examples in rare-earth extraction and medical isotope chelation will illustrate how these capabilities can accelerate computational molecular design and address challenges in f-element chemistry.