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Electronic Structure of Metal-Containing Diatomic Ions
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Development and Applications of Orthogonality Constrained Density
Functional Theory for the Accurate Simulation of X-Ray Absorption
Spectroscopy
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Proton, Electron and Proton-coupled Electron Transfer Dynamics in the Catalytic Mechanism of [NiFe] and [FeFe] Hydrogenases
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Spectroscopic Characterization of Matrix Isolated Transient Species
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CO2 Reduction Catalyzed by Mercaptopteridine
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Electronic and Photoionization Spectroscopy of Heavy Metal-Containing Diatomic Molecules
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Charge Separation in Polyoxometalate-Based Systems for Solar Energy Production
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