Highlights with ‘UV/VIS’

A coupled TDDFT – atomistic electrodynamics model to study excitations in adsorbate-nanoparticle systems

Morton and Jensen from Penn State have developed a frequency-dependent QM/MM method, the discrete interaction model/quantum mechanics (DIM/QM) model, with which optical properties of molecules adsorbed on surfaces of nanoparticles can be studied. The response...

Bonding in Dinuclear Metalloradicals

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

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...