The open-shell electronic structure of iron–sulfur clusters presents considerable challenges
to quantum chemistry, with the complex iron–molybdenum cofactor (FeMoco) of nitrogenase …

Active space quantum chemical methods could provide very accurate description of strongly
correlated electronic systems, which is of tremendous value for natural sciences. The proper …

Face-sharing octahedral dinuclear Cr (III) compounds with d3–d3 electronic configurations
represent nontrivial examples of electronic complexity, posing particular challenges for …

Iron–sulfur clusters are crucial for biological electron transport and catalysis. Obtaining
accurate geometries, energetics, manifolds of their excited electronic states, and reduction …

The use of broken-symmetry calculations in Kohn–Sham density functional theory has
offered an affordable route to study magnetic exchange couplings in transition-metal-based …

Solid state hydrides such as early transition metal hydrides are of inestimable importance for
the future of hydrogen energy and are actively being investigated for energy conversion and …

Iron–sulfur clusters play a variety of important roles in protein chemistry, and understanding
the energetics of their spin ladders is an important part of understanding these roles …

Recent estimates indicate that the US Department of Defense spends over\$20 billion USD
annually on corrosion-related maintenance. This expenditure is accompanied by a …

Photosynthetic water splitting, when synergized with hydrogen production catalyzed by
hydrogenases, emerges as a promising avenue for clean and renewable energy. However …

We extend the application of our multilayer molecules-in-molecules (MIM) fragmentation-
based method to the study of open-shell systems, particularly organic radicals. A test set of …