Guided discovery of chemical reaction pathways with imposed activation
Abstract
Activation of a single user-selected coordinate such as stretching of a bond combined with a constrained conformer search via metadynamics allows chemical reaction pathways and the associated transition structures to be explored comprehensively.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2022
- Source ID
- 10.1039/d2sc05135d
Entities
People
- Alán Aspuru-Guzik
- Cyrille Lavigne
- Gabriel Dos Passos Gomes
- Robert Pollice
Organizations
- Defense Advanced Research Projects Agency
- Natural Resources Canada
- Natural Sciences and Engineering Research Council
- University of Toronto
- Vector Institute