Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. The ab initio nanoreactor is a highly accelerated first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor, we can find new pathways which highlight the emergence of theoretical and computational chemistry as a tool for discovery.
- Wang, Lee-Ping and Titov, Alexey and McGibbon, Robert and Liu, Fang and Pande, Vijay S. and Martinez, Todd J. , Discovering chemistry with an ab initio nanoreactor , Nature Chemistry , 6 , 1044-1048 , 2014. [link]