Fig. 1: The effect of ligand modulation for density of states by theory predictions.
Models of optimized NiBDC (a) and S-NiBDC (b) structures. c Structure of active site for [FeFe]-hydrogenase. d PDOS of p-states for NiBDC and S-NiBDC models.
Fig. 1: The effect of ligand modulation for density of states by theory predictions. | Nature Communications
