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Browsing Auburn University Graduate School by Author "Ochieng, Sharon"

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Three-Body Noncovalent Interactions: Insights from Energy Decomposition and their influence on Halogen Bonding 

Ochieng, Sharon (2025-07-30)  ETD File Embargoed
Accurate models are crucial to predict noncovalent interactions, which govern complex struc- ture, energetics, material self-assembly and reaction dynamics in complex environments. While there exist ample datasets of ...