Professor Christine Aikens of Kansas State University and Professor George Schatz of Northwestern University and their co-workers have collaborated on a number of works exploring the electronic spectroscopy of metal nanoparticles with time dependent density...
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...
ADF developer Johannes Neugebauer and his co-workers have showcased new methodologies within the Frozen-Density Embedding (FDE) framework. With FDE, much larger systems can be studied than with traditional DFT. Furthermore, as densities can be localized...
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...