Professor Gagliardi is a leader in quantum chemistry in both method development and applications.

She is internationally recognized for leadership in treating ground and excited state properties of molecular species containing metals with many open-shell electrons.

She has advanced the treatment of the difficult problem of near-degeneracy electron correlation by developing the GASSCF and MC-PDFT methods.

Her work led to paradigm-shifting thinking about chemical systems and their properties and new materials and chemical behavior.

She has served as Director of the $13 million Nanoporous Materials Genome Center and is currently Director of the $12 million Inorganometallic Catalyst Design Center.