A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M12L24]24+

We present a systematic computational model to study the electronic states and free energies of a self-assembled multi-metal complex series.

Hydrogenated polycyclic aromatic hydrocarbons (HnPAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model

Density functional studies show that neutral HnPAHs are able to catalyze the formation of water with no activation barrier.

Relative stability of diamond and graphite as seen through bonds and hybridizations

We propose a semi-quantitative quantum-chemical model correctly ranking the ubiquitous carbon allotropes diamond and graphite in terms of energy despite their drastic structural differences.

Deductive molecular mechanics of four-coordinated carbon allotropes

We propose a semi-quantitative quantum-chemical model ranging the energies of four-coordinated carbon allotropes on the energy scale and providing efficient and precise estimates of their structure and elastic properties (hardness).