A Computational Framework for Magnetic Polyoxometalates and Molecular Spin Structures: CONDON 2.0

The emergence of increasingly complex molecular magnets, driven in particular by polyoxometalate chemistry, requires theoretical tools to accurately model and understand their magnetic phenomena. At the same time the unambiguous verification of model Hamiltonians remains a challenge, tied to factors ranging from available independent experimental data sets to available computation resources. Focusing on several recent examples for magnetically functionalized polyoxometalates and polynuclear coordination complexes, we demonstrate the recent developments of CONDON 2.0 that aim to address these issues, and suggest measurement protocols that will aid our multi-parameter computational approach.