Laura Gagliardi

Spin Manifolds in the [Fe4S4(SCH3)4]2– Cluster from Localized Active Space State Interaction Singles and Pair-Density Functional Theory

Abstract Iron–sulfur clusters play central roles in biological photosynthesis, respiration, and catalysis. The [Fe4S4(SCH3)4]2– cluster possesses a dense manifold of low-lying electronic states arising from strong magnetic interactions among the Fe centers, making its electronic...

Multireference Density Matrix Embedding for Spin-Phonon Relaxation

Abstract Spin-phonon coupling governs magnetic relaxation in numerous systems, including single-molecule magnets and molecular spin qubits. In most cases, the accurate prediction of spin relaxation rates requires multireference electronic structure methods, but their computationa...

Vertical Excitation Energies in Solution via a Two-Time-Scale Solvation Model Coupled to Pair-Density Functional Theory

Abstract Calculations of many electronically excited states in solution require both a multiconfigurational treatment of the solute and an efficient treatment of solvent effects. Multiconfiguration pair-density functional theory (MC-PDFT) and its multistate, linearized extension...

ElectrocatalyticHydrogenation with NanoparticlesDerived from a Cobalt Metal–Organic Framework

Abstract Electrocatalytic hydrogenation (e -H) provides a sustainable route for converting unsaturated organic substrates under mild conditions using renewable electricity as the driving force. Here, we report an MOF-derived cobalt catalyst for the e -H of acetone and pyridine. A...