We present the ioChem-BD platform ( www.iochem-bd.org ) as a multiheaded tool aimed to manage large volumes of quantum chemistry results from a diverse group of already common simulation packages. The platform has an extensible structure. The key modules managing the main tasks are to (i) upload of output files from common computational chemistry packages, (ii) extract meaningful data from the results, and (iii) generate output summaries in user-friendly formats. A heavy use of the Chemical Mark-up Language (CML) is made in the intermediate files used by ioChem-BD. From them and using XSL techniques, we manipulate and transform such chemical data sets to fulfill researchers' needs in the form of HTML5 reports, supporting information, and other research media.

In the thematic review dedicated to polyoxometalate (POM) chemistry published in Chemical Reviews in 1998, no contribution was devoted to theory. This is not surprising because computational modelling of molecular metal-oxide clusters was in its infancy at that time. Nowadays, the situation has completely changed and modern computational methods have been successfully applied to study the structure, electronic properties, spectroscopy and reactivity of POM clusters. Indeed, the progress achieved during the past decade has been spectacular and herein we critically review the most important papers to provide the reader with an almost complete perspective of the field.

Density functional calculations have been performed on Sc3N@C80 and Sc3N@C78 to examine the bonding between the scandium atoms and the fullerene cage. The encapsulation of the Sc3N unit is a strongly exothermic process that is accompanied by a formal transfer of six electrons from the scandium atoms to the fullerene cage in both complexes. In the case of Sc3N@C78, the metal ions are strongly linked to three [6:6] ring junctions of three different pyracylene patches, which are located at the midsection of the fullerene cage. This bonding restricts the Sc3N unit from freely rotating inside the cage. Geometric optimization of the structure of Sc3N@C78 indicates that the carbon cage expands to accommodate the Sc3N unit within the cage. This optimized structure has been used to re-refine the crystallographic data for {Sc3N@C78}·{Co(OEP)}·1.5(C6H6)·0.3(CHCl3). In contrast, in Sc3N@C80, the Sc3N unit is not trapped in a specific position within the inner surface of the I h cage, which is an unusual fullerene that lacks pyracylene patches. Thus, free rotation of the Sc3N group within the C80 cage is expected. Despite the electronic transfer from the Sc3N unit to the carbon cage, Sc3N@C78 and Sc3N@C80 have relatively large electron affinities and ionization potentials.