Electronic Structure of Metal-Containing Diatomic Ions

Development and Applications of Orthogonality Constrained Density Functional Theory for the Accurate Simulation of X-Ray Absorption Spectroscopy

Proton, Electron and Proton-coupled Electron Transfer Dynamics in the Catalytic Mechanism of [NiFe] and [FeFe] Hydrogenases

Spectroscopic Characterization of Matrix Isolated Transient Species

CO2 Reduction Catalyzed by Mercaptopteridine

Electronic and Photoionization Spectroscopy of Heavy Metal-Containing Diatomic Molecules

Charge Separation in Polyoxometalate-Based Systems for Solar Energy Production