Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory
Machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery
Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings