Fabio Pietrucci - 2011-08-18
Chemical reactions of an organic molecule (C4H5N) simulated with ab initio molecular dynamics (DFT-BLYP) at 300 K powered by metadynamics on the SPRINT topological coordinates. Details in F. Pietrucci and W. Andreoni, Phys. Rev. Lett. 107, 085504 (2011).