His work focuses on the theory of magnetic spectroscopies (electron paramagnetic resonance, magnetic circular dichroism) and their experimental and theoretical application, local pair natural orbital correlation theories, spectroscopy oriented configuration interaction, electronic and geometric structure and reactivity of transition metal complexes and metalloenzymes.
Neese performed postdoctoral work at Stanford University with Edward I. Solomon from 1997 to 1999, then returned to Konstanz where he completed his habilitation in 2001.
In 2008, Neese returned part time to the MPI as one of its rare "Max Planck Fellows" within the Department of Inorganic Chemistry.
[citation needed] He is married to Serena DeBeer, a spectroscopist who is a director of the Max Planck Institute for Chemical Energy Conversion.
[5] Since 2015 Frank Neese has served as an Associate Editor of the journal Inorganic Chemistry and as of 2016 he is Member of the Editorial Board of the review book series Structure and Bonding.