The ab initio nanoreactor is a first-principles molecular dynamics simulation that discovers new molecules and reaction mechanisms without the aid of chemical intuition or predefined elementary steps.
The image to the left is a pyramid visualization of chemical reactions discovered by the nanoreactor. Reactant and product molecules are displayed in the spheres with a selected molecule of interest shown at the top in red.
To read more, read the paper at http://dx.doi.org/10.1038/NCHEM.2099 .