Journal article on multi-scale modeling framework is published in Journal of Chemical Theory and Computation

The paper titled “ChemXDyn: Dynamics-Informed Species and Reaction Detection Methodology from Atomistic Simulations” co-authored by Raj Maddipati, Dhruthi Boddapati, Elangannan Arunan, Phani Motamarri and Konduri Aditya, has been published in the Journal of Chemical Theory and Computation.

The paper titled “ChemXDyn: Dynamics-Informed Species and Reaction Detection Methodology from Atomistic Simulations” co-authored by Raj Maddipati, Dhruthi Boddapati, Elangannan Arunan, Phani Motamarri and Konduri Aditya has been published in Journal of Chemical Theory and Computation. This paper presents a a dynamics-aware trajectory analysis approach to identify chemically consistent bonded interactions and extract meaningful reaction pathways for combustion applications.

For more information, please visit: https://doi.org/10.1021/acs.jctc.6c00242