The Sension Group in U-M's Chemistry Dept. uses ultrafast laser techniques to probe molecular dynamics in liquid solution in real time. Their observation that isomerization in alkane solvents is faster than in alcohol solvents contradicted the trend predicted by conventional theory. Calculations by the Geva group based on simulations carried out on FLUX were able to reproduce the experimental trend and trace it back to the inherently different molecular structures of alcohols and alkanes not taken into account by previous models (as demonstrated here). Image courtesy of Frank Vazquez, Surma Talapatra, and Eitan Geva.
