Designing the Electronic and Geometric Structures of Single‐Atom and Nanocluster Catalysts

This article highlights some recent advances in the electronic and geometric structures of single-atom and nanocluster catalysts, which play an inevitably important role in modern catalysis. The combined use of...

Effect of hydrogen bonding on innocent and non-innocent axial ligands bound to iron porphyrins

Most known heme enzymes utilize hydrogen bonding interactions in their active sites to control electronic and geometric structures and the ensuing reactivity.

Structure and properties of intrinsic and extrinsic defects in black phosphorus

The electronic and geometric structures of a range of intrinsic and extrinsic defects in black phosphorus (BP) are calculated using Density Functional Theory (DFT) and a hybrid density functional.