activity
20202026
most citedThe Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes

23 citations · 43 across the 12 of their papers we have counts for

collaborators
Showing 2021Show all

1 paper · 1 filter

physics.chem-ph2021★ 23 cited

The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes

Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6

Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…