The incident photon-to-current-conversion efficiency (IPCE) of dye-sensitized solar cells depends, amongst others, on the light-harvesting capabilities of the dye. In two recent studies, researchers from the Computational Lab for Hybrid/Organic Photovoltaics of CNR-ISTM Perugia, Italy,...
Researchers from PNNL have, for the first time, isolated and characterized two agostic isomers (‘agostomers’). Isomers of a cationic Mo piano stool complex, important intermediates in catalytic hydrogenation, have been separated by crystallization and can...
Recently two remarkable scientific research works using the Amsterdam Density Functional (ADF) program have been published in Science magazine by Pacific Northwest National Laboratory scientist Dr. Jun Li and his collaborators. This research involves the...
Various newspapers and magazines in The Netherlands have reported about the recent paper ( J. Am. Chem. Soc., 127, 1438 (2005)) by a group at the University of Leiden. The team in Leiden, by a...
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...
Inorganic chemists are all familiar with the “18-electron rule” for transition metal complexes. Logically, this leads to a 32-electron rule for inner transition complexes, in which the f orbitals must also play a role....
In a recent edition of Angewandte Chemie, Eva Zurek, now at the University at Buffalo, along with Peter P. Edwards at the University of Oxford and Roald Hoffmann at Cornell University published a detailed computational...
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...
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...
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...