Computational studies of metal complexes and organic transformations

Density functional theory (DFT) is a computational method that can help understand chemical systems at an atomistic level. DFT is a quantum chemical method that is used to calculate the electronic structure of a given system. These calculations have been used in many studies to support and add to experimental understanding. Density functional theory is used to support findings from experiment, disambiguate findings, or elucidate details that are not always visible to experiment.