Work

Augmented transition path theory for sequences of events

Year: 2022

Type: article

Abstract: Transition path theory provides a statistical description of the dynamics of a reaction in terms of local spatial quantities. In its original formulation, it is limited to reactions that consist of trajectories flowing from a reactant set A to a product set B. We extend the basic concepts and principles of transition path theory to reactions in which trajectories exhibit a specified sequence of events and illustrate the utility of this generalization on examples.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0098587

Authors: Chatipat Lorpaiboon, Jonathan Weare, Aaron R. Dinner

Institutions: University of Chicago, Courant Institute of Mathematical Sciences, New York University

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green