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Computational Chemistry
ChemXDyn: Dynamics-Informed Species and Reaction Detection Methodology from Atomistic Simulations
Accurate identification of chemical species and reaction pathways from molecular dynamics (MD) trajectories is a prerequisite for …
Raj Maddipati
,
Dhruthi Boddapati
,
Elangannan Arunan
,
Phani Motamarri
,
Konduri Aditya
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