Paper 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 dynamics-aware trajectory analysis approach to identify chemically consistent bonded interactions and extract meaningful reaction pathways for combustion applications.
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