Highlights with ‘TDDFT’

Bonding in Dinuclear Metalloradicals

21 August 2013

Metal-metal interactions in paramagnetic, multinuclear transition metal complexes are critical to the reactivity of metalloproteins, and understanding them is important in the development of functional metal-containing polymers. Particularly, the bonding and spectroscopic properties of the...

Characterization of an Atom-Precise Bimetallic Nanocluster

21 August 2013

For the first time a bimetallic cluster with a noble metal and a first-row transition metal has been synthesized. The nanocluster was characterized by a joint experimental (ESI-MS) and theoretical (DFT) study. DFT calculations identified...